argument 1 = h2o-neb.nw ============================== echo of input deck ============================== Title "NEB calculation of H2O Inversion Pathway" echo start h2o-neb memory 1600 mb permanent_dir ./perm2 scratch_dir ./perm2 geometry nocenter noautosym noautoz O 0.00000000 -0.02293938 0.00000000 H 0.00000000 0.55046969 0.75406534 H 0.00000000 0.55046969 -0.75406534 end geometry endgeom nocenter noautosym noautoz O 0.00000000 0.02293938 0.00000000 H 0.00000000 -0.55046969 0.75406534 H 0.00000000 -0.55046969 -0.75406534 end #### Gaussian DFT #### basis * library 3-21G end dft xc b3lyp maxiter 5001 cgmin end neb nbeads 10 kbeads 0.1 maxiter 10 stepsize 1.00 print_shift 1 end task dft neb ignore neb # increase the number of images nbeads 20 kbeads 1.0 stepsize 1.0 maxiter 30 loose end task dft neb 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 = Fri May 17 10:43:19 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 = h2o-neb.nw prefix = h2o-neb. data base = ./perm2/h2o-neb.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 = ./perm2 0 scratch = ./perm2 NWChem Input Module ------------------- NEB calculation of H2O Inversion Pathway ---------------------------------------- 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 O 8.0000 0.00000000 -0.02293938 0.00000000 2 H 1.0000 0.00000000 0.55046969 0.75406534 3 H 1.0000 0.00000000 0.55046969 -0.75406534 Atomic Mass ----------- O 15.994910 H 1.007825 Effective nuclear repulsion energy (a.u.) 9.2885688283 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 0.0000000000 1.7336806179 0.0000000000 XYZ format geometry ------------------- 3 geometry O 0.00000000 -0.02293938 0.00000000 H 0.00000000 0.55046969 0.75406534 H 0.00000000 0.55046969 -0.75406534 ============================================================================== internuclear distances ------------------------------------------------------------------------------ center one | center two | atomic units | angstroms ------------------------------------------------------------------------------ 2 H | 1 O | 1.79017 | 0.94732 3 H | 1 O | 1.79017 | 0.94732 ------------------------------------------------------------------------------ number of included internuclear distances: 2 ============================================================================== ============================================================================== internuclear angles ------------------------------------------------------------------------------ center 1 | center 2 | center 3 | degrees ------------------------------------------------------------------------------ 2 H | 1 O | 3 H | 105.50 ------------------------------------------------------------------------------ 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 O 8.0000 0.00000000 0.02293938 0.00000000 2 H 1.0000 0.00000000 -0.55046969 0.75406534 3 H 1.0000 0.00000000 -0.55046969 -0.75406534 Atomic Mass ----------- O 15.994910 H 1.007825 Effective nuclear repulsion energy (a.u.) 9.2885688283 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 0.0000000000 -1.7336806179 0.0000000000 XYZ format geometry ------------------- 3 endgeom O 0.00000000 0.02293938 0.00000000 H 0.00000000 -0.55046969 0.75406534 H 0.00000000 -0.55046969 -0.75406534 ============================================================================== internuclear distances ------------------------------------------------------------------------------ center one | center two | atomic units | angstroms ------------------------------------------------------------------------------ 2 H | 1 O | 1.79017 | 0.94732 3 H | 1 O | 1.79017 | 0.94732 ------------------------------------------------------------------------------ number of included internuclear distances: 2 ============================================================================== ============================================================================== internuclear angles ------------------------------------------------------------------------------ center 1 | center 2 | center 3 | degrees ------------------------------------------------------------------------------ 2 H | 1 O | 3 H | 105.50 ------------------------------------------------------------------------------ number of included internuclear angles: 1 ============================================================================== Summary of "ao basis" -> "" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- * 3-21G on all atoms NWChem Minimum Energy Pathway Program (NEB) ------------------------------------------- NEB calculation of H2O Inversion Pathway NEW NEB CHAIN, INITIALIZING - Generating initial path by linear interpolation + number images = 10 + neb_start (geometry) geometry --> neb_end (endgeom) geometry maximum gradient threshold (gmax) = 0.000450 rms gradient threshold (grms) = 0.000300 maximum cartesian step threshold (xmax) = 0.000180 rms cartesian step threshold (xrms) = 0.000120 step size (stepsize) = 1.000000 fixed trust radius (trust) = 0.100000 maximum number of steps (maxiter) = 10 number of images in path (nbeads) = 10 number of histories (nhist) = 5 number of atoms = 3 NEB spring constant in a.u. (kbeads) = 0.100000 NEB algorithm (algorithm) = 0 (Fixed Point ) NEB movecs filename = h2o-neb.movecs neb: Calculating Initial Path Energy neb: running bead 1 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Basis "ao basis" -> "ao basis" (cartesian) ----- O (Oxygen) ---------- Exponent Coefficients -------------- --------------------------------------------------------- 1 S 3.22037000E+02 0.059239 1 S 4.84308000E+01 0.351500 1 S 1.04206000E+01 0.707658 2 S 7.40294000E+00 -0.404453 2 S 1.57620000E+00 1.221560 3 P 7.40294000E+00 0.244586 3 P 1.57620000E+00 0.853955 4 S 3.73684000E-01 1.000000 5 P 3.73684000E-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 ---------------- ------------------------------ ------ --------------------- O 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 : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/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: -75.36108718 Non-variational initial energy ------------------------------ Total energy = -75.556405 1-e energy = -121.615047 2-e energy = 36.770073 HOMO = -0.440733 LUMO = 0.167704 ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.423D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 128038 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 955820 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9316515856 8.49D-01 3.94D-01 1.2 2 -75.9659650358 3.02D-01 1.41D-01 1.3 3 -75.9699547006 4.04D-02 2.60D-02 1.5 4 -75.9700001221 6.51D-04 3.23D-04 1.7 5 -75.9700001663 4.24D-05 2.53D-05 1.9 Total DFT energy = -75.970000166350 One electron energy = -122.916924169216 Coulomb energy = 45.236196477730 Exchange-Corr. energy = -7.577841303213 Nuclear repulsion energy = 9.288568828348 Numeric. integr. density = 10.000000327528 Total iterative time = 1.8s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.948511D-01 MO Center= -1.3D-14, 2.1D-01, -3.3D-12, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.671456 1 O s 1 -0.224790 1 O s 2 0.215455 1 O s Vector 3 Occ=2.000000D+00 E=-5.129177D-01 MO Center= -4.2D-28, 2.1D-01, 4.9D-12, r^2= 8.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.412963 1 O pz 9 0.335302 1 O pz 10 0.241411 2 H s 12 -0.241411 3 H s 11 0.197584 2 H s 13 -0.197584 3 H s Vector 4 Occ=2.000000D+00 E=-3.230206D-01 MO Center= -1.8D-14, -1.5D-01, -5.3D-13, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.482001 1 O py 6 -0.477555 1 O s 4 0.443360 1 O py Vector 5 Occ=2.000000D+00 E=-2.582112D-01 MO Center= 5.2D-14, -2.3D-02, 5.1D-29, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.625257 1 O px 3 0.528564 1 O px Vector 6 Occ=0.000000D+00 E= 1.044680D-01 MO Center= 5.4D-15, 6.3D-01, -1.0D-11, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.026926 1 O s 11 -0.837693 2 H s 13 -0.837693 3 H s 8 0.452267 1 O py 4 0.247673 1 O py Vector 7 Occ=0.000000D+00 E= 1.981542D-01 MO Center= -2.3D-28, 5.6D-01, 9.0D-12, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.127227 2 H s 13 -1.127227 3 H s 9 -0.745259 1 O pz 5 -0.360797 1 O pz Vector 8 Occ=0.000000D+00 E= 9.410724D-01 MO Center= 3.9D-29, 3.7D-01, -5.2D-13, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.960800 2 H s 12 -0.960800 3 H s 11 -0.751814 2 H s 13 0.751814 3 H s 9 -0.383098 1 O pz 5 -0.210132 1 O pz Vector 9 Occ=0.000000D+00 E= 1.022724D+00 MO Center= -2.8D-14, 5.6D-01, 6.2D-13, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.971363 2 H s 12 0.971363 3 H s 11 -0.523397 2 H s 13 -0.523397 3 H s 4 -0.317835 1 O py 8 -0.229769 1 O py Vector 10 Occ=0.000000D+00 E= 1.439716D+00 MO Center= -6.5D-15, -2.3D-02, 7.5D-30, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.025557 1 O px 7 -0.969639 1 O px Vector 11 Occ=0.000000D+00 E= 1.512897D+00 MO Center= 1.4D-15, -1.8D-01, 7.5D-13, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.184697 1 O py 4 -0.986805 1 O py 10 -0.308566 2 H s 12 -0.308566 3 H s 6 0.229752 1 O s Vector 12 Occ=0.000000D+00 E= 1.646335D+00 MO Center= 1.1D-28, -7.5D-02, -5.9D-13, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.463854 1 O pz 5 -1.038936 1 O pz 11 -0.540182 2 H s 13 0.540182 3 H s 10 -0.173690 2 H s 12 0.173690 3 H s Vector 13 Occ=0.000000D+00 E= 2.758522D+00 MO Center= 6.8D-15, 1.6D-01, -3.1D-13, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.026470 1 O s 2 -1.644416 1 O s 8 0.493835 1 O py 11 -0.376123 2 H s 13 -0.376123 3 H s 10 -0.288058 2 H s 12 -0.288058 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.043349 0.000000 -0.000000 0.051973 -0.000000 2 H 0.000000 1.040237 1.424977 0.000000 -0.025987 -0.037584 3 H 0.000000 1.040237 -1.424977 0.000000 -0.025987 0.037584 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 1 neb: final energy -75.970000166349948 neb: running bead 2 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.423D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 224011 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1194633 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9361310851 3.26D-01 1.58D-01 2.5 2 -75.9436963325 1.47D-01 7.64D-02 2.6 3 -75.9446336174 2.08D-03 1.02D-03 2.9 4 -75.9446339514 5.67D-06 3.49D-06 3.2 Total DFT energy = -75.944633951406 One electron energy = -124.245448756947 Coulomb energy = 45.923340622488 Exchange-Corr. energy = -7.637858692019 Nuclear repulsion energy = 10.015332875072 Numeric. integr. density = 9.999999828007 Total iterative time = 1.1s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-1.011281D+00 MO Center= -1.5D-14, 1.9D-01, -4.0D-12, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.654235 1 O s 1 -0.225645 1 O s 2 0.217265 1 O s Vector 3 Occ=2.000000D+00 E=-5.635931D-01 MO Center= -3.3D-28, 1.7D-01, 5.5D-12, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.420628 1 O pz 9 0.307441 1 O pz 10 0.258654 2 H s 12 -0.258654 3 H s 11 0.165667 2 H s 13 -0.165667 3 H s Vector 4 Occ=2.000000D+00 E=-2.976994D-01 MO Center= -3.2D-14, -1.8D-01, -6.3D-13, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.527011 1 O py 4 0.466494 1 O py 6 -0.422318 1 O s Vector 5 Occ=2.000000D+00 E=-2.572543D-01 MO Center= 7.1D-14, -1.8D-02, 6.7D-29, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.628704 1 O px 3 0.524911 1 O px Vector 6 Occ=0.000000D+00 E= 1.309317D-01 MO Center= 6.5D-15, 5.3D-01, -1.9D-11, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.174826 1 O s 11 -0.899002 2 H s 13 -0.899002 3 H s 8 0.372908 1 O py 4 0.195502 1 O py Vector 7 Occ=0.000000D+00 E= 2.280750D-01 MO Center= -1.7D-27, 5.0D-01, 1.7D-11, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.240457 2 H s 13 -1.240457 3 H s 9 -0.769451 1 O pz 5 -0.334836 1 O pz Vector 8 Occ=0.000000D+00 E= 1.024858D+00 MO Center= -3.5D-14, 4.8D-01, 1.3D-11, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.020652 2 H s 12 1.020652 3 H s 11 -0.435442 2 H s 13 -0.435442 3 H s 8 -0.378482 1 O py 6 -0.337603 1 O s 4 -0.198643 1 O py Vector 9 Occ=0.000000D+00 E= 1.075931D+00 MO Center= 2.3D-27, 1.9D-01, -1.3D-11, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.035436 2 H s 12 -1.035436 3 H s 9 -0.676188 1 O pz 11 -0.543546 2 H s 13 0.543546 3 H s 5 -0.260017 1 O pz Vector 10 Occ=0.000000D+00 E= 1.445089D+00 MO Center= -7.5D-15, -1.8D-02, -2.2D-29, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.027432 1 O px 7 -0.967408 1 O px Vector 11 Occ=0.000000D+00 E= 1.476156D+00 MO Center= 3.5D-15, -1.4D-01, 5.2D-13, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.112539 1 O py 4 1.017629 1 O py 6 -0.289574 1 O s 10 0.161182 2 H s 12 0.161182 3 H s 11 0.155990 2 H s 13 0.155990 3 H s Vector 12 Occ=0.000000D+00 E= 1.672830D+00 MO Center= 1.6D-29, -7.0D-02, -2.9D-13, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.607991 1 O pz 5 -1.042004 1 O pz 11 -0.658724 2 H s 13 0.658724 3 H s 10 -0.196730 2 H s 12 0.196730 3 H s Vector 13 Occ=0.000000D+00 E= 2.771967D+00 MO Center= 9.1D-15, 1.2D-01, -2.2D-13, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.136241 1 O s 2 -1.663936 1 O s 11 -0.451944 2 H s 13 -0.451944 3 H s 8 0.385371 1 O py 10 -0.220616 2 H s 12 -0.220616 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.033716 0.000000 -0.000000 0.157443 -0.000000 2 H 0.000000 0.809073 1.424977 0.000000 -0.078721 -0.109791 3 H 0.000000 0.809073 -1.424977 0.000000 -0.078721 0.109791 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 2 neb: final energy -75.944633951406246 neb: running bead 3 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 4.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.423D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 224011 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1194633 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.8879767144 3.35D-01 1.64D-01 3.8 2 -75.8960080909 1.52D-01 7.97D-02 3.9 3 -75.8968320791 1.23D-02 6.46D-03 4.0 4 -75.8968463967 3.11D-05 1.65D-05 4.3 Total DFT energy = -75.896846396725 One electron energy = -125.427088813932 Coulomb energy = 46.525855183668 Exchange-Corr. energy = -7.689645869092 Nuclear repulsion energy = 10.694033102631 Numeric. integr. density = 9.999999878978 Total iterative time = 0.9s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-1.020638D+00 MO Center= -2.2D-14, 1.6D-01, -5.2D-12, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.639924 1 O s 1 -0.228646 1 O s 2 0.221436 1 O s 10 0.160037 2 H s 12 0.160037 3 H s Vector 3 Occ=2.000000D+00 E=-6.137913D-01 MO Center= 2.4D-28, 1.2D-01, 6.3D-12, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.430666 1 O pz 9 0.279316 1 O pz 10 0.271199 2 H s 12 -0.271199 3 H s Vector 4 Occ=2.000000D+00 E=-2.786369D-01 MO Center= -6.5D-14, -1.8D-01, -3.2D-13, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.572895 1 O py 4 0.489437 1 O py 6 -0.328099 1 O s Vector 5 Occ=2.000000D+00 E=-2.587592D-01 MO Center= 1.2D-13, -1.3D-02, 1.1D-28, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.630784 1 O px 3 0.522700 1 O px Vector 6 Occ=0.000000D+00 E= 1.540730D-01 MO Center= 1.0D-14, 4.0D-01, -8.4D-12, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.301327 1 O s 11 -0.946232 2 H s 13 -0.946232 3 H s 8 0.276154 1 O py Vector 7 Occ=0.000000D+00 E= 2.452603D-01 MO Center= -1.4D-28, 4.0D-01, 6.8D-12, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.322493 2 H s 13 -1.322493 3 H s 9 -0.781293 1 O pz 5 -0.308414 1 O pz Vector 8 Occ=0.000000D+00 E= 9.775045D-01 MO Center= -4.9D-14, 3.9D-01, 6.6D-12, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.027504 2 H s 12 1.027504 3 H s 6 -0.570036 1 O s 8 -0.408938 1 O py 11 -0.360448 2 H s 13 -0.360448 3 H s Vector 9 Occ=0.000000D+00 E= 1.297672D+00 MO Center= -3.7D-27, 6.3D-02, -5.9D-12, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.145575 2 H s 12 -1.145575 3 H s 9 -0.954722 1 O pz 5 -0.351439 1 O pz 11 -0.348830 2 H s 13 0.348830 3 H s Vector 10 Occ=0.000000D+00 E= 1.448171D+00 MO Center= -1.8D-14, -1.3D-02, 1.7D-28, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.028558 1 O px 7 -0.966053 1 O px Vector 11 Occ=0.000000D+00 E= 1.460986D+00 MO Center= 1.3D-14, -1.1D-01, 4.4D-13, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.030899 1 O py 8 -1.024717 1 O py 6 -0.236635 1 O s 11 0.169802 2 H s 13 0.169802 3 H s Vector 12 Occ=0.000000D+00 E= 1.701716D+00 MO Center= 4.8D-28, -8.1D-02, 7.5D-14, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.826619 1 O pz 5 -1.028527 1 O pz 11 -0.770272 2 H s 13 0.770272 3 H s 10 -0.289113 2 H s 12 0.289113 3 H s Vector 13 Occ=0.000000D+00 E= 2.781692D+00 MO Center= 1.3D-14, 8.6D-02, -4.5D-13, r^2= 8.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.193257 1 O s 2 -1.671774 1 O s 11 -0.516270 2 H s 13 -0.516270 3 H s 8 0.260339 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.024083 0.000000 -0.000000 0.229120 -0.000000 2 H 0.000000 0.577909 1.424977 0.000000 -0.114560 -0.216506 3 H 0.000000 0.577909 -1.424977 0.000000 -0.114560 0.216506 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 3 neb: final energy -75.896846396725309 neb: running bead 4 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 4.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.423D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 224011 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1194633 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.8332270371 3.18D-01 1.91D-01 5.2 2 -75.8410637702 1.07D-01 5.57D-02 5.2 3 -75.8414733387 4.76D-04 2.51D-04 5.5 Total DFT energy = -75.841473338726 One electron energy = -126.324330412482 Coulomb energy = 46.975446964446 Exchange-Corr. energy = -7.727521409003 Nuclear repulsion energy = 11.234931518314 Numeric. integr. density = 9.999999480349 Total iterative time = 1.0s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-1.022821D+00 MO Center= -1.3D-13, 1.0D-01, -8.4D-12, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.630652 1 O s 1 -0.232641 1 O s 2 0.226179 1 O s 10 0.170630 2 H s 12 0.170630 3 H s Vector 3 Occ=2.000000D+00 E=-6.555493D-01 MO Center= -5.4D-27, 7.3D-02, 7.8D-11, r^2= 6.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.440548 1 O pz 10 0.278273 2 H s 12 -0.278273 3 H s 9 0.256142 1 O pz Vector 4 Occ=2.000000D+00 E=-2.684094D-01 MO Center= -5.1D-13, -1.3D-01, 4.9D-12, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.609455 1 O py 4 0.508816 1 O py 6 -0.205736 1 O s Vector 5 Occ=2.000000D+00 E=-2.618416D-01 MO Center= 7.9D-13, -7.6D-03, 6.3D-28, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.631570 1 O px 3 0.521862 1 O px Vector 6 Occ=0.000000D+00 E= 1.726299D-01 MO Center= 7.0D-14, 2.5D-01, -2.8D-10, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.393422 1 O s 11 -0.978095 2 H s 13 -0.978095 3 H s 8 0.168650 1 O py Vector 7 Occ=0.000000D+00 E= 2.535107D-01 MO Center= -1.8D-26, 2.6D-01, 1.9D-10, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.374904 2 H s 13 -1.374904 3 H s 9 -0.792070 1 O pz 5 -0.288247 1 O pz Vector 8 Occ=0.000000D+00 E= 9.181720D-01 MO Center= -2.8D-13, 2.7D-01, 5.5D-12, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.010629 2 H s 12 1.010629 3 H s 6 -0.704211 1 O s 11 -0.323175 2 H s 13 -0.323175 3 H s 8 -0.297082 1 O py Vector 9 Occ=0.000000D+00 E= 1.448862D+00 MO Center= -6.5D-14, -7.6D-03, -4.3D-28, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.028984 1 O px 7 -0.965539 1 O px Vector 10 Occ=0.000000D+00 E= 1.454285D+00 MO Center= 4.8D-14, -8.2D-02, -4.3D-12, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.031118 1 O py 8 -0.979117 1 O py Vector 11 Occ=0.000000D+00 E= 1.583730D+00 MO Center= -7.8D-29, 8.5D-02, 1.3D-11, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.070732 2 H s 12 -1.070732 3 H s 5 -0.757344 1 O pz 11 -0.468301 2 H s 13 0.468301 3 H s 9 -0.456982 1 O pz Vector 12 Occ=0.000000D+00 E= 1.767691D+00 MO Center= -2.7D-27, -1.7D-01, 2.9D-13, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 2.410165 1 O pz 10 -0.843337 2 H s 12 0.843337 3 H s 5 -0.793211 1 O pz 11 -0.782394 2 H s 13 0.782394 3 H s Vector 13 Occ=0.000000D+00 E= 2.797682D+00 MO Center= 6.8D-14, 5.3D-02, 8.7D-13, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.217982 1 O s 2 -1.675461 1 O s 11 -0.561920 2 H s 13 -0.561920 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.014450 0.000000 -0.000000 0.212529 -0.000000 2 H 0.000000 0.346746 1.424977 0.000000 -0.106264 -0.335895 3 H 0.000000 0.346746 -1.424977 0.000000 -0.106264 0.335895 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 4 neb: final energy -75.841473338725649 neb: running bead 5 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 4.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.423D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 224011 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1194633 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.7963606228 2.86D-01 2.09D-01 6.2 2 -75.8033437884 5.26D-02 2.57D-02 6.3 3 -75.8034373718 3.83D-04 1.74D-04 6.6 Total DFT energy = -75.803437371848 One electron energy = -126.812144684632 Coulomb energy = 47.217021402720 Exchange-Corr. energy = -7.747584510390 Nuclear repulsion energy = 11.539270420453 Numeric. integr. density = 10.000001014263 Total iterative time = 0.9s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-1.021541D+00 MO Center= 2.3D-14, 3.7D-02, -3.6D-12, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.626600 1 O s 1 -0.235542 1 O s 2 0.229298 1 O s 10 0.176375 2 H s 12 0.176375 3 H s Vector 3 Occ=2.000000D+00 E=-6.796040D-01 MO Center= -5.9D-29, 2.4D-02, 7.7D-12, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.446848 1 O pz 10 0.280976 2 H s 12 -0.280976 3 H s 9 0.243233 1 O pz Vector 4 Occ=2.000000D+00 E=-2.649045D-01 MO Center= 1.0D-13, -4.7D-02, -2.5D-12, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.629168 1 O py 4 0.520219 1 O py Vector 5 Occ=2.000000D+00 E=-2.642275D-01 MO Center= -1.7D-13, -2.5D-03, -8.7D-29, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.631690 1 O px 3 0.521734 1 O px Vector 6 Occ=0.000000D+00 E= 1.833781D-01 MO Center= 1.5D-14, 8.5D-02, -9.0D-10, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.441890 1 O s 11 -0.994134 2 H s 13 -0.994134 3 H s Vector 7 Occ=0.000000D+00 E= 2.566697D-01 MO Center= 6.1D-26, 8.9D-02, 8.8D-10, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.401566 2 H s 13 -1.401566 3 H s 9 -0.801390 1 O pz 5 -0.277566 1 O pz Vector 8 Occ=0.000000D+00 E= 8.818712D-01 MO Center= 4.5D-14, 9.6D-02, 1.2D-11, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.997067 2 H s 12 0.997067 3 H s 6 -0.756923 1 O s 11 -0.312842 2 H s 13 -0.312842 3 H s Vector 9 Occ=0.000000D+00 E= 1.448580D+00 MO Center= 4.3D-14, -2.5D-03, 1.6D-29, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.029049 1 O px 7 -0.965461 1 O px Vector 10 Occ=0.000000D+00 E= 1.449301D+00 MO Center= -5.4D-14, -3.2D-02, -1.1D-12, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.029337 1 O py 8 -0.966481 1 O py Vector 11 Occ=0.000000D+00 E= 1.681316D+00 MO Center= 4.2D-27, 3.2D-02, -4.1D-12, r^2= 9.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 1.082330 1 O pz 9 -0.943711 1 O pz 11 0.817980 2 H s 13 -0.817980 3 H s 10 -0.437039 2 H s 12 0.437039 3 H s Vector 12 Occ=0.000000D+00 E= 2.010753D+00 MO Center= 6.8D-27, -8.4D-02, -2.2D-11, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 2.626597 1 O pz 10 -1.467080 2 H s 12 1.467080 3 H s 11 -0.572653 2 H s 13 0.572653 3 H s 5 -0.207450 1 O pz Vector 13 Occ=0.000000D+00 E= 2.811214D+00 MO Center= 9.8D-16, 1.8D-02, 3.7D-11, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.227741 1 O s 2 -1.677840 1 O s 11 -0.585408 2 H s 13 -0.585408 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.004817 0.000000 -0.000000 0.087788 0.000000 2 H 0.000000 0.115582 1.424977 -0.000000 -0.043894 -0.418883 3 H 0.000000 0.115582 -1.424977 0.000000 -0.043894 0.418883 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 5 neb: final energy -75.803437371848062 neb: running bead 6 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 4.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.423D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 224011 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1194633 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.7969992010 2.71D-01 2.13D-01 6.9 2 -75.8034185448 2.57D-02 1.57D-02 7.0 3 -75.8034373786 3.06D-04 1.57D-04 7.2 Total DFT energy = -75.803437378557 One electron energy = -126.812206431970 Coulomb energy = 47.217082701720 Exchange-Corr. energy = -7.747584068761 Nuclear repulsion energy = 11.539270420453 Numeric. integr. density = 10.000001014285 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-1.021531D+00 MO Center= -7.0D-14, -3.7D-02, -6.5D-12, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.626563 1 O s 1 -0.235537 1 O s 2 0.229288 1 O s 10 0.176392 2 H s 12 0.176392 3 H s Vector 3 Occ=2.000000D+00 E=-6.795986D-01 MO Center= 2.7D-27, -2.4D-02, 7.7D-12, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.446877 1 O pz 10 0.280956 2 H s 12 -0.280956 3 H s 9 0.243276 1 O pz Vector 4 Occ=2.000000D+00 E=-2.649012D-01 MO Center= -1.8D-13, 4.7D-02, 2.0D-14, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.629182 1 O py 4 0.520223 1 O py Vector 5 Occ=2.000000D+00 E=-2.642213D-01 MO Center= 2.1D-13, 2.5D-03, 1.8D-28, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.631702 1 O px 3 0.521721 1 O px Vector 6 Occ=0.000000D+00 E= 1.833820D-01 MO Center= 2.4D-14, -8.5D-02, -8.5D-12, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.441919 1 O s 11 -0.994136 2 H s 13 -0.994136 3 H s Vector 7 Occ=0.000000D+00 E= 2.566714D-01 MO Center= -1.3D-28, -8.9D-02, 6.6D-12, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.401571 2 H s 13 -1.401571 3 H s 9 -0.801380 1 O pz 5 -0.277546 1 O pz Vector 8 Occ=0.000000D+00 E= 8.818785D-01 MO Center= -3.0D-14, -9.6D-02, 3.8D-12, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.997065 2 H s 12 0.997065 3 H s 6 -0.756940 1 O s 11 -0.312840 2 H s 13 -0.312840 3 H s Vector 9 Occ=0.000000D+00 E= 1.448586D+00 MO Center= 5.8D-15, 2.5D-03, 5.3D-29, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.029055 1 O px 7 -0.965453 1 O px Vector 10 Occ=0.000000D+00 E= 1.449306D+00 MO Center= 2.0D-14, 3.2D-02, -1.4D-14, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.029339 1 O py 8 -0.966479 1 O py Vector 11 Occ=0.000000D+00 E= 1.681322D+00 MO Center= -3.0D-27, -3.2D-02, -4.5D-13, r^2= 9.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 1.082323 1 O pz 9 -0.943723 1 O pz 11 0.817979 2 H s 13 -0.817979 3 H s 10 -0.437040 2 H s 12 0.437040 3 H s Vector 12 Occ=0.000000D+00 E= 2.010756D+00 MO Center= 2.0D-27, 8.4D-02, -2.7D-12, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 2.626592 1 O pz 10 -1.467084 2 H s 12 1.467084 3 H s 11 -0.572651 2 H s 13 0.572651 3 H s 5 -0.207451 1 O pz Vector 13 Occ=0.000000D+00 E= 2.811221D+00 MO Center= 2.0D-14, -1.8D-02, -2.9D-14, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.227735 1 O s 2 -1.677841 1 O s 11 -0.585407 2 H s 13 -0.585407 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 0.004817 0.000000 -0.000000 -0.087700 0.000000 2 H 0.000000 -0.115582 1.424977 0.000000 0.043850 -0.418863 3 H 0.000000 -0.115582 -1.424977 0.000000 0.043850 0.418863 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 6 neb: final energy -75.803437378557391 neb: running bead 7 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 4.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.423D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 224011 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1194633 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.8344754252 2.90D-01 2.06D-01 8.0 2 -75.8412250826 8.35D-02 4.29D-02 8.0 3 -75.8414733340 4.69D-04 2.42D-04 8.4 Total DFT energy = -75.841473333953 One electron energy = -126.324591216453 Coulomb energy = 46.975723821890 Exchange-Corr. energy = -7.727537457704 Nuclear repulsion energy = 11.234931518314 Numeric. integr. density = 9.999999480431 Total iterative time = 0.9s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-1.022784D+00 MO Center= 2.7D-12, -1.0D-01, 2.3D-11, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.630590 1 O s 1 -0.232631 1 O s 2 0.226153 1 O s 10 0.170669 2 H s 12 0.170669 3 H s Vector 3 Occ=2.000000D+00 E=-6.555225D-01 MO Center= 1.0D-25, -7.3D-02, -2.5D-11, r^2= 6.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.440583 1 O pz 10 0.278282 2 H s 12 -0.278282 3 H s 9 0.256166 1 O pz Vector 4 Occ=2.000000D+00 E=-2.683975D-01 MO Center= 1.3D-11, 1.3D-01, -3.3D-11, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.609504 1 O py 4 0.508865 1 O py 6 0.205288 1 O s Vector 5 Occ=2.000000D+00 E=-2.618187D-01 MO Center= -5.2D-12, 7.6D-03, 1.0D-21, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.631588 1 O px 3 0.521842 1 O px Vector 6 Occ=0.000000D+00 E= 1.726439D-01 MO Center= -8.6D-12, -2.5D-01, 2.6D-10, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.393520 1 O s 11 -0.978107 2 H s 13 -0.978107 3 H s 8 -0.168480 1 O py Vector 7 Occ=0.000000D+00 E= 2.535204D-01 MO Center= 4.2D-22, -2.6D-01, -2.4D-10, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.374917 2 H s 13 -1.374917 3 H s 9 -0.792057 1 O pz 5 -0.288210 1 O pz Vector 8 Occ=0.000000D+00 E= 9.181972D-01 MO Center= -3.5D-12, -2.7D-01, 1.7D-11, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.010626 2 H s 12 1.010626 3 H s 6 -0.704264 1 O s 11 -0.323163 2 H s 13 -0.323163 3 H s 8 0.297051 1 O py Vector 9 Occ=0.000000D+00 E= 1.448884D+00 MO Center= 1.2D-12, 7.6D-03, 4.9D-25, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.028994 1 O px 7 -0.965527 1 O px Vector 10 Occ=0.000000D+00 E= 1.454304D+00 MO Center= 6.1D-14, 8.2D-02, 1.4D-11, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.031109 1 O py 8 -0.979124 1 O py Vector 11 Occ=0.000000D+00 E= 1.583756D+00 MO Center= -8.3D-25, -8.5D-02, -2.1D-11, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.070756 2 H s 12 -1.070756 3 H s 5 -0.757322 1 O pz 11 -0.468273 2 H s 13 0.468273 3 H s 9 -0.457052 1 O pz Vector 12 Occ=0.000000D+00 E= 1.767706D+00 MO Center= 5.2D-24, 1.7D-01, 1.3D-11, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 2.410154 1 O pz 10 -0.843303 2 H s 12 0.843303 3 H s 5 -0.793227 1 O pz 11 -0.782401 2 H s 13 0.782401 3 H s Vector 13 Occ=0.000000D+00 E= 2.797709D+00 MO Center= -1.3D-13, -5.3D-02, -9.1D-12, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.217967 1 O s 2 -1.675465 1 O s 11 -0.561919 2 H s 13 -0.561919 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 0.014450 0.000000 0.000000 -0.212361 -0.000000 2 H 0.000000 -0.346746 1.424977 -0.000000 0.106181 -0.335835 3 H 0.000000 -0.346746 -1.424977 -0.000000 0.106181 0.335835 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 7 neb: final energy -75.841473333952635 neb: running bead 8 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 4.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.423D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 224009 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1194623 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.8886109088 3.23D-01 1.89D-01 8.9 2 -75.8961500945 1.38D-01 7.24D-02 9.0 3 -75.8968325180 1.26D-02 6.28D-03 9.2 4 -75.8968463967 2.46D-05 1.46D-05 9.6 Total DFT energy = -75.896846396720 One electron energy = -125.427089754632 Coulomb energy = 46.525856136215 Exchange-Corr. energy = -7.689645880935 Nuclear repulsion energy = 10.694033102631 Numeric. integr. density = 9.999999878984 Total iterative time = 1.0s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-1.020638D+00 MO Center= -6.0D-14, -1.6D-01, -5.8D-12, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.639925 1 O s 1 -0.228646 1 O s 2 0.221435 1 O s 10 0.160036 2 H s 12 0.160036 3 H s Vector 3 Occ=2.000000D+00 E=-6.137913D-01 MO Center= 8.0D-26, -1.2D-01, 7.8D-12, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.430662 1 O pz 9 0.279317 1 O pz 10 0.271197 2 H s 12 -0.271197 3 H s Vector 4 Occ=2.000000D+00 E=-2.786370D-01 MO Center= -1.4D-13, 1.8D-01, -6.6D-14, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.572893 1 O py 4 0.489441 1 O py 6 0.328090 1 O s Vector 5 Occ=2.000000D+00 E=-2.587591D-01 MO Center= 4.0D-14, 1.3D-02, -2.8D-25, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.630783 1 O px 3 0.522700 1 O px Vector 6 Occ=0.000000D+00 E= 1.540728D-01 MO Center= 3.0D-15, -4.0D-01, -1.4D-11, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.301331 1 O s 11 -0.946233 2 H s 13 -0.946233 3 H s 8 -0.276149 1 O py Vector 7 Occ=0.000000D+00 E= 2.452603D-01 MO Center= 3.5D-27, -4.0D-01, 1.2D-11, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.322492 2 H s 13 -1.322492 3 H s 9 -0.781295 1 O pz 5 -0.308416 1 O pz Vector 8 Occ=0.000000D+00 E= 9.775041D-01 MO Center= 1.5D-14, -3.9D-01, 4.7D-12, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.027503 2 H s 12 1.027503 3 H s 6 -0.570034 1 O s 8 0.408941 1 O py 11 -0.360449 2 H s 13 -0.360449 3 H s Vector 9 Occ=0.000000D+00 E= 1.297671D+00 MO Center= -1.2D-24, -6.3D-02, -4.9D-12, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.145576 2 H s 12 -1.145576 3 H s 9 -0.954722 1 O pz 5 -0.351439 1 O pz 11 -0.348830 2 H s 13 0.348830 3 H s Vector 10 Occ=0.000000D+00 E= 1.448171D+00 MO Center= -6.4D-14, 1.3D-02, 1.7D-26, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.028558 1 O px 7 -0.966054 1 O px Vector 11 Occ=0.000000D+00 E= 1.460986D+00 MO Center= 9.4D-14, 1.1D-01, 6.2D-13, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.030897 1 O py 8 -1.024718 1 O py 6 0.236634 1 O s 11 -0.169802 2 H s 13 -0.169802 3 H s Vector 12 Occ=0.000000D+00 E= 1.701716D+00 MO Center= -9.9D-27, 8.1D-02, -2.2D-16, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.826619 1 O pz 5 -1.028528 1 O pz 11 -0.770272 2 H s 13 0.770272 3 H s 10 -0.289114 2 H s 12 0.289114 3 H s Vector 13 Occ=0.000000D+00 E= 2.781692D+00 MO Center= 1.1D-13, -8.6D-02, -3.1D-13, r^2= 8.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.193257 1 O s 2 -1.671774 1 O s 11 -0.516270 2 H s 13 -0.516270 3 H s 8 -0.260339 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 0.024083 0.000000 0.000000 -0.229124 -0.000000 2 H 0.000000 -0.577909 1.424977 -0.000000 0.114562 -0.216507 3 H 0.000000 -0.577909 -1.424977 0.000000 0.114562 0.216507 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 8 neb: final energy -75.896846396719582 neb: running bead 9 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.423D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 224009 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1194623 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9356213240 3.40D-01 1.72D-01 10.1 2 -75.9434007281 1.82D-01 9.54D-02 10.2 3 -75.9446155006 1.24D-02 5.90D-03 10.4 4 -75.9446339512 3.94D-05 2.45D-05 10.7 Total DFT energy = -75.944633951195 One electron energy = -124.245417248297 Coulomb energy = 45.923305623947 Exchange-Corr. energy = -7.637855201917 Nuclear repulsion energy = 10.015332875072 Numeric. integr. density = 9.999999827628 Total iterative time = 0.9s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-1.011284D+00 MO Center= -9.1D-13, -1.9D-01, -4.9D-12, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.654236 1 O s 1 -0.225645 1 O s 2 0.217265 1 O s Vector 3 Occ=2.000000D+00 E=-5.635950D-01 MO Center= -2.5D-25, -1.7D-01, 7.4D-12, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.420624 1 O pz 9 0.307439 1 O pz 10 0.258654 2 H s 12 -0.258654 3 H s 11 0.165674 2 H s 13 -0.165674 3 H s Vector 4 Occ=2.000000D+00 E=-2.977023D-01 MO Center= 7.6D-13, 1.8D-01, 6.0D-14, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.527011 1 O py 4 0.466496 1 O py 6 0.422311 1 O s Vector 5 Occ=2.000000D+00 E=-2.572570D-01 MO Center= -3.1D-12, 1.8D-02, 3.8D-23, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.628705 1 O px 3 0.524910 1 O px Vector 6 Occ=0.000000D+00 E= 1.309308D-01 MO Center= -8.5D-13, -5.3D-01, -1.7D-11, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.174828 1 O s 11 -0.899002 2 H s 13 -0.899002 3 H s 8 -0.372904 1 O py 4 -0.195499 1 O py Vector 7 Occ=0.000000D+00 E= 2.280741D-01 MO Center= -8.8D-25, -5.0D-01, 1.5D-11, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.240455 2 H s 13 -1.240455 3 H s 9 -0.769453 1 O pz 5 -0.334840 1 O pz Vector 8 Occ=0.000000D+00 E= 1.024857D+00 MO Center= -2.4D-12, -4.8D-01, 3.4D-12, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.020651 2 H s 12 1.020651 3 H s 11 -0.435443 2 H s 13 -0.435443 3 H s 8 0.378481 1 O py 6 -0.337601 1 O s 4 0.198645 1 O py Vector 9 Occ=0.000000D+00 E= 1.075930D+00 MO Center= 4.4D-26, -1.9D-01, -4.0D-12, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.035436 2 H s 12 -1.035436 3 H s 9 -0.676187 1 O pz 11 -0.543547 2 H s 13 0.543547 3 H s 5 -0.260018 1 O pz Vector 10 Occ=0.000000D+00 E= 1.445086D+00 MO Center= 4.0D-12, 1.8D-02, -2.1D-23, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.027432 1 O px 7 -0.967408 1 O px Vector 11 Occ=0.000000D+00 E= 1.476153D+00 MO Center= 4.7D-12, 1.4D-01, 1.7D-12, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.112540 1 O py 4 1.017628 1 O py 6 0.289574 1 O s 10 -0.161183 2 H s 12 -0.161183 3 H s 11 -0.155990 2 H s 13 -0.155990 3 H s Vector 12 Occ=0.000000D+00 E= 1.672828D+00 MO Center= -5.6D-25, 7.0D-02, -1.1D-12, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.607992 1 O pz 5 -1.042004 1 O pz 11 -0.658724 2 H s 13 0.658724 3 H s 10 -0.196732 2 H s 12 0.196732 3 H s Vector 13 Occ=0.000000D+00 E= 2.771965D+00 MO Center= -2.1D-12, -1.2D-01, -2.6D-13, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.136241 1 O s 2 -1.663936 1 O s 11 -0.451945 2 H s 13 -0.451945 3 H s 8 -0.385372 1 O py 10 -0.220616 2 H s 12 -0.220616 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 0.033716 0.000000 -0.000000 -0.157446 -0.000000 2 H 0.000000 -0.809073 1.424977 0.000000 0.078723 -0.109792 3 H 0.000000 -0.809073 -1.424977 0.000000 0.078723 0.109792 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 9 neb: final energy -75.944633951194504 neb: running bead 10 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.423D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 224009 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1194623 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9612097704 3.31D-01 1.63D-01 11.3 2 -75.9688479834 1.55D-01 7.87D-02 11.5 3 -75.9699992028 2.41D-03 1.29D-03 11.9 4 -75.9700001640 9.92D-06 5.78D-06 12.1 Total DFT energy = -75.970000163963 One electron energy = -122.916928474498 Coulomb energy = 45.236202455966 Exchange-Corr. energy = -7.577842973779 Nuclear repulsion energy = 9.288568828348 Numeric. integr. density = 10.000000324670 Total iterative time = 1.3s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.948501D-01 MO Center= -5.1D-15, -2.1D-01, -2.7D-12, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.671457 1 O s 1 -0.224790 1 O s 2 0.215455 1 O s Vector 3 Occ=2.000000D+00 E=-5.129167D-01 MO Center= 1.4D-25, -2.1D-01, 4.8D-12, r^2= 8.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.412958 1 O pz 9 0.335295 1 O pz 10 0.241416 2 H s 12 -0.241416 3 H s 11 0.197591 2 H s 13 -0.197591 3 H s Vector 4 Occ=2.000000D+00 E=-3.230207D-01 MO Center= 6.1D-14, 1.5D-01, -1.9D-12, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.482003 1 O py 6 0.477543 1 O s 4 0.443366 1 O py Vector 5 Occ=2.000000D+00 E=-2.582112D-01 MO Center= -5.6D-13, 2.3D-02, 2.2D-24, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.625256 1 O px 3 0.528566 1 O px Vector 6 Occ=0.000000D+00 E= 1.044685D-01 MO Center= 8.9D-14, -6.3D-01, -9.2D-12, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.026932 1 O s 11 -0.837695 2 H s 13 -0.837695 3 H s 8 -0.452261 1 O py 4 -0.247668 1 O py Vector 7 Occ=0.000000D+00 E= 1.981549D-01 MO Center= -1.2D-25, -5.6D-01, 9.1D-12, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.127226 2 H s 13 -1.127226 3 H s 9 -0.745262 1 O pz 5 -0.360801 1 O pz Vector 8 Occ=0.000000D+00 E= 9.410734D-01 MO Center= 1.2D-25, -3.7D-01, -1.2D-12, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.960799 2 H s 12 -0.960799 3 H s 11 -0.751814 2 H s 13 0.751814 3 H s 9 -0.383100 1 O pz 5 -0.210133 1 O pz Vector 9 Occ=0.000000D+00 E= 1.022725D+00 MO Center= 3.8D-13, -5.6D-01, 1.1D-12, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.971363 2 H s 12 0.971363 3 H s 11 -0.523397 2 H s 13 -0.523397 3 H s 4 0.317835 1 O py 8 0.229769 1 O py Vector 10 Occ=0.000000D+00 E= 1.439716D+00 MO Center= 1.1D-13, 2.3D-02, -1.4D-26, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.025556 1 O px 7 -0.969640 1 O px Vector 11 Occ=0.000000D+00 E= 1.512897D+00 MO Center= -1.4D-14, 1.8D-01, 1.1D-12, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.184698 1 O py 4 -0.986803 1 O py 10 0.308566 2 H s 12 0.308566 3 H s 6 -0.229750 1 O s Vector 12 Occ=0.000000D+00 E= 1.646335D+00 MO Center= 4.3D-26, 7.5D-02, -5.3D-13, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.463853 1 O pz 5 -1.038937 1 O pz 11 -0.540183 2 H s 13 0.540183 3 H s 10 -0.173690 2 H s 12 0.173690 3 H s Vector 13 Occ=0.000000D+00 E= 2.758522D+00 MO Center= -5.4D-14, -1.6D-01, -4.8D-13, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.026470 1 O s 2 -1.644416 1 O s 8 -0.493836 1 O py 11 -0.376123 2 H s 13 -0.376123 3 H s 10 -0.288058 2 H s 12 -0.288058 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 0.043349 0.000000 0.000000 -0.051969 -0.000000 2 H 0.000000 -1.040237 1.424977 -0.000000 0.025984 -0.037582 3 H 0.000000 -1.040237 -1.424977 -0.000000 0.025984 0.037582 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 10 neb: final energy -75.970000163962553 i,c1(i)= 1 0.0000000000000000 i,c1(i)= 1 0.0000000000000000 i,c1(i)= 2 -4.3349142547912320E-002 i,c1(i)= 1 0.0000000000000000 i,c1(i)= 2 -4.3349142547912320E-002 i,c1(i)= 2 -4.3349142547912320E-002 i,c1(i)= 3 0.0000000000000000 i,c1(i)= 4 0.0000000000000000 i,c1(i)= 5 1.0402368791185770 i,c1(i)= 6 1.4249768700854151 i,c1(i)= 7 0.0000000000000000 i,c1(i)= 8 1.0402368791185770 i,c1(i)= 3 0.0000000000000000 i,c1(i)= 4 0.0000000000000000 i,c1(i)= 5 1.0402368791185770 i,c1(i)= 6 1.4249768700854151 i,c1(i)= 3 0.0000000000000000 i,c1(i)= 4 0.0000000000000000 i,c1(i)= 5 1.0402368791185770 i,c1(i)= 6 1.4249768700854151 i,c1(i)= 7 0.0000000000000000 i,c1(i)= 9 -1.4249768700854151 i,c1(i)= 10 0.0000000000000000 i,c1(i)= 11 -3.3715999759487358E-002 i,c1(i)= 12 0.0000000000000000 i,c1(i)= 13 0.0000000000000000 i,c1(i)= 14 0.80907312820333765 i,c1(i)= 15 1.4249768700854151 i,c1(i)= 16 0.0000000000000000 i,c1(i)= 17 0.80907312820333765 i,c1(i)= 18 -1.4249768700854151 i,c1(i)= 19 0.0000000000000000 i,c1(i)= 7 0.0000000000000000 i,c1(i)= 8 1.0402368791185770 i,c1(i)= 9 -1.4249768700854151 i,c1(i)= 10 0.0000000000000000 i,c1(i)= 11 -3.3715999759487358E-002 i,c1(i)= 12 0.0000000000000000 i,c1(i)= 13 0.0000000000000000 i,c1(i)= 14 0.80907312820333765 i,c1(i)= 15 1.4249768700854151 i,c1(i)= 16 0.0000000000000000 i,c1(i)= 17 0.80907312820333765 i,c1(i)= 18 -1.4249768700854151 i,c1(i)= 8 1.0402368791185770 i,c1(i)= 9 -1.4249768700854151 i,c1(i)= 10 0.0000000000000000 i,c1(i)= 11 -3.3715999759487358E-002 i,c1(i)= 12 0.0000000000000000 i,c1(i)= 13 0.0000000000000000 i,c1(i)= 14 0.80907312820333765 i,c1(i)= 15 1.4249768700854151 i,c1(i)= 16 0.0000000000000000 i,c1(i)= 17 0.80907312820333765 i,c1(i)= 18 -1.4249768700854151 i,c1(i)= 20 -2.4082856971062400E-002 i,c1(i)= 21 0.0000000000000000 i,c1(i)= 22 0.0000000000000000 i,c1(i)= 23 0.57790937728809832 i,c1(i)= 24 1.4249768700854151 i,c1(i)= 25 0.0000000000000000 i,c1(i)= 19 0.0000000000000000 i,c1(i)= 20 -2.4082856971062400E-002 i,c1(i)= 21 0.0000000000000000 i,c1(i)= 22 0.0000000000000000 i,c1(i)= 23 0.57790937728809832 i,c1(i)= 19 0.0000000000000000 i,c1(i)= 20 -2.4082856971062400E-002 i,c1(i)= 21 0.0000000000000000 i,c1(i)= 22 0.0000000000000000 i,c1(i)= 23 0.57790937728809832 i,c1(i)= 24 1.4249768700854151 i,c1(i)= 25 0.0000000000000000 i,c1(i)= 26 0.57790937728809832 i,c1(i)= 27 -1.4249768700854151 i,c1(i)= 28 0.0000000000000000 i,c1(i)= 29 -1.4449714182637441E-002 i,c1(i)= 30 0.0000000000000000 i,c1(i)= 31 0.0000000000000000 i,c1(i)= 24 1.4249768700854151 i,c1(i)= 25 0.0000000000000000 i,c1(i)= 26 0.57790937728809832 i,c1(i)= 27 -1.4249768700854151 i,c1(i)= 28 0.0000000000000000 i,c1(i)= 29 -1.4449714182637441E-002 i,c1(i)= 32 0.34674562637285899 i,c1(i)= 33 1.4249768700854151 i,c1(i)= 34 0.0000000000000000 i,c1(i)= 35 0.34674562637285899 i,c1(i)= 36 -1.4249768700854151 i,c1(i)= 37 0.0000000000000000 i,c1(i)= 30 0.0000000000000000 i,c1(i)= 31 0.0000000000000000 i,c1(i)= 32 0.34674562637285899 i,c1(i)= 33 1.4249768700854151 i,c1(i)= 34 0.0000000000000000 i,c1(i)= 35 0.34674562637285899 i,c1(i)= 26 0.57790937728809832 i,c1(i)= 27 -1.4249768700854151 i,c1(i)= 28 0.0000000000000000 i,c1(i)= 29 -1.4449714182637441E-002 i,c1(i)= 30 0.0000000000000000 i,c1(i)= 31 0.0000000000000000 i,c1(i)= 32 0.34674562637285899 i,c1(i)= 33 1.4249768700854151 i,c1(i)= 34 0.0000000000000000 i,c1(i)= 35 0.34674562637285899 i,c1(i)= 38 -4.8165713942124808E-003 i,c1(i)= 39 0.0000000000000000 i,c1(i)= 40 0.0000000000000000 i,c1(i)= 36 -1.4249768700854151 i,c1(i)= 37 0.0000000000000000 i,c1(i)= 38 -4.8165713942124808E-003 i,c1(i)= 36 -1.4249768700854151 i,c1(i)= 37 0.0000000000000000 i,c1(i)= 38 -4.8165713942124808E-003 i,c1(i)= 39 0.0000000000000000 i,c1(i)= 41 0.11558187545761966 i,c1(i)= 42 1.4249768700854151 i,c1(i)= 43 0.0000000000000000 i,c1(i)= 44 0.11558187545761966 i,c1(i)= 45 -1.4249768700854151 i,c1(i)= 46 0.0000000000000000 i,c1(i)= 47 4.8165713942124790E-003 i,c1(i)= 48 0.0000000000000000 i,c1(i)= 49 0.0000000000000000 i,c1(i)= 39 0.0000000000000000 i,c1(i)= 40 0.0000000000000000 i,c1(i)= 41 0.11558187545761966 i,c1(i)= 42 1.4249768700854151 i,c1(i)= 43 0.0000000000000000 i,c1(i)= 44 0.11558187545761966 i,c1(i)= 45 -1.4249768700854151 i,c1(i)= 46 0.0000000000000000 i,c1(i)= 40 0.0000000000000000 i,c1(i)= 41 0.11558187545761966 i,c1(i)= 42 1.4249768700854151 i,c1(i)= 43 0.0000000000000000 i,c1(i)= 44 0.11558187545761966 i,c1(i)= 45 -1.4249768700854151 i,c1(i)= 46 0.0000000000000000 i,c1(i)= 50 -0.11558187545761966 i,c1(i)= 51 1.4249768700854151 i,c1(i)= 52 0.0000000000000000 i,c1(i)= 47 4.8165713942124790E-003 i,c1(i)= 48 0.0000000000000000 i,c1(i)= 49 0.0000000000000000 i,c1(i)= 47 4.8165713942124790E-003 i,c1(i)= 48 0.0000000000000000 i,c1(i)= 49 0.0000000000000000 i,c1(i)= 53 -0.11558187545761966 i,c1(i)= 54 -1.4249768700854151 i,c1(i)= 55 0.0000000000000000 i,c1(i)= 56 1.4449714182637439E-002 i,c1(i)= 57 0.0000000000000000 i,c1(i)= 58 0.0000000000000000 i,c1(i)= 59 -0.34674562637285899 i,c1(i)= 60 1.4249768700854151 i,c1(i)= 50 -0.11558187545761966 i,c1(i)= 51 1.4249768700854151 i,c1(i)= 52 0.0000000000000000 i,c1(i)= 53 -0.11558187545761966 i,c1(i)= 54 -1.4249768700854151 i,c1(i)= 55 0.0000000000000000 i,c1(i)= 56 1.4449714182637439E-002 i,c1(i)= 57 0.0000000000000000 i,c1(i)= 50 -0.11558187545761966 i,c1(i)= 51 1.4249768700854151 i,c1(i)= 52 0.0000000000000000 i,c1(i)= 53 -0.11558187545761966 i,c1(i)= 54 -1.4249768700854151 i,c1(i)= 55 0.0000000000000000 i,c1(i)= 56 1.4449714182637439E-002 i,c1(i)= 57 0.0000000000000000 i,c1(i)= 58 0.0000000000000000 i,c1(i)= 61 0.0000000000000000 i,c1(i)= 62 -0.34674562637285899 i,c1(i)= 63 -1.4249768700854151 i,c1(i)= 64 0.0000000000000000 i,c1(i)= 65 2.4082856971062397E-002 i,c1(i)= 66 0.0000000000000000 i,c1(i)= 58 0.0000000000000000 i,c1(i)= 59 -0.34674562637285899 i,c1(i)= 60 1.4249768700854151 i,c1(i)= 61 0.0000000000000000 i,c1(i)= 62 -0.34674562637285899 i,c1(i)= 59 -0.34674562637285899 i,c1(i)= 60 1.4249768700854151 i,c1(i)= 61 0.0000000000000000 i,c1(i)= 62 -0.34674562637285899 i,c1(i)= 63 -1.4249768700854151 i,c1(i)= 67 0.0000000000000000 i,c1(i)= 68 -0.57790937728809832 i,c1(i)= 69 1.4249768700854153 i,c1(i)= 70 0.0000000000000000 i,c1(i)= 71 -0.57790937728809832 i,c1(i)= 63 -1.4249768700854151 i,c1(i)= 64 0.0000000000000000 i,c1(i)= 65 2.4082856971062397E-002 i,c1(i)= 66 0.0000000000000000 i,c1(i)= 67 0.0000000000000000 i,c1(i)= 64 0.0000000000000000 i,c1(i)= 65 2.4082856971062397E-002 i,c1(i)= 66 0.0000000000000000 i,c1(i)= 67 0.0000000000000000 i,c1(i)= 72 -1.4249768700854153 i,c1(i)= 73 0.0000000000000000 i,c1(i)= 68 -0.57790937728809832 i,c1(i)= 69 1.4249768700854153 i,c1(i)= 70 0.0000000000000000 i,c1(i)= 68 -0.57790937728809832 i,c1(i)= 69 1.4249768700854153 i,c1(i)= 70 0.0000000000000000 i,c1(i)= 74 3.3715999759487358E-002 i,c1(i)= 75 0.0000000000000000 i,c1(i)= 76 0.0000000000000000 i,c1(i)= 77 -0.80907312820333765 i,c1(i)= 78 1.4249768700854153 i,c1(i)= 79 0.0000000000000000 i,c1(i)= 71 -0.57790937728809832 i,c1(i)= 72 -1.4249768700854153 i,c1(i)= 73 0.0000000000000000 i,c1(i)= 74 3.3715999759487358E-002 i,c1(i)= 75 0.0000000000000000 i,c1(i)= 76 0.0000000000000000 i,c1(i)= 71 -0.57790937728809832 i,c1(i)= 72 -1.4249768700854153 i,c1(i)= 73 0.0000000000000000 i,c1(i)= 74 3.3715999759487358E-002 i,c1(i)= 75 0.0000000000000000 i,c1(i)= 76 0.0000000000000000 i,c1(i)= 80 -0.80907312820333765 i,c1(i)= 81 -1.4249768700854153 i,c1(i)= 82 0.0000000000000000 i,c1(i)= 83 4.3349142547912320E-002 i,c1(i)= 84 0.0000000000000000 i,c1(i)= 85 0.0000000000000000 i,c1(i)= 77 -0.80907312820333765 i,c1(i)= 78 1.4249768700854153 i,c1(i)= 79 0.0000000000000000 i,c1(i)= 80 -0.80907312820333765 i,c1(i)= 81 -1.4249768700854153 i,c1(i)= 82 0.0000000000000000 i,c1(i)= 77 -0.80907312820333765 i,c1(i)= 78 1.4249768700854153 i,c1(i)= 79 0.0000000000000000 i,c1(i)= 80 -0.80907312820333765 i,c1(i)= 81 -1.4249768700854153 i,c1(i)= 82 0.0000000000000000 i,c1(i)= 86 -1.0402368791185770 i,c1(i)= 87 1.4249768700854151 i,c1(i)= 88 0.0000000000000000 i,c1(i)= 89 -1.0402368791185770 i,c1(i)= 90 -1.4249768700854151 i,c1(i)= 83 4.3349142547912320E-002 i,c1(i)= 84 0.0000000000000000 i,c1(i)= 85 0.0000000000000000 i,c1(i)= 86 -1.0402368791185770 i,c1(i)= 83 4.3349142547912320E-002 i,c1(i)= 84 0.0000000000000000 i,c1(i)= 85 0.0000000000000000 i,c1(i)= 86 -1.0402368791185770 i,c1(i)= 87 1.4249768700854151 i,c1(i)= 88 0.0000000000000000 i,c1(i)= 89 -1.0402368791185770 i,c1(i)= 87 1.4249768700854151 i,c1(i)= 88 0.0000000000000000 i,c1(i)= 89 -1.0402368791185770 i,c1(i)= 90 -1.4249768700854151 i,c1(i)= 90 -1.4249768700854151 i,c1(i)= 1 0.0000000000000000 i,c1(i)= 2 -4.3349142547912320E-002 i,c1(i)= 3 0.0000000000000000 i,c1(i)= 4 0.0000000000000000 i,c1(i)= 5 1.0402368791185770 i,c1(i)= 6 1.4249768700854151 i,c1(i)= 7 0.0000000000000000 i,c1(i)= 8 1.0402368791185770 i,c1(i)= 9 -1.4249768700854151 i,c1(i)= 10 0.0000000000000000 i,c1(i)= 11 -3.3715999759487358E-002 i,c1(i)= 12 0.0000000000000000 i,c1(i)= 13 0.0000000000000000 i,c1(i)= 14 0.80907312820333765 i,c1(i)= 15 1.4249768700854151 i,c1(i)= 16 0.0000000000000000 i,c1(i)= 17 0.80907312820333765 i,c1(i)= 18 -1.4249768700854151 i,c1(i)= 19 0.0000000000000000 i,c1(i)= 20 -2.4082856971062400E-002 i,c1(i)= 21 0.0000000000000000 i,c1(i)= 22 0.0000000000000000 i,c1(i)= 23 0.57790937728809832 i,c1(i)= 24 1.4249768700854151 i,c1(i)= 25 0.0000000000000000 i,c1(i)= 26 0.57790937728809832 i,c1(i)= 27 -1.4249768700854151 i,c1(i)= 28 0.0000000000000000 i,c1(i)= 29 -1.4449714182637441E-002 i,c1(i)= 30 0.0000000000000000 i,c1(i)= 31 0.0000000000000000 i,c1(i)= 32 0.34674562637285899 i,c1(i)= 33 1.4249768700854151 i,c1(i)= 34 0.0000000000000000 i,c1(i)= 35 0.34674562637285899 i,c1(i)= 36 -1.4249768700854151 i,c1(i)= 37 0.0000000000000000 i,c1(i)= 38 -4.8165713942124808E-003 i,c1(i)= 39 0.0000000000000000 i,c1(i)= 40 0.0000000000000000 i,c1(i)= 41 0.11558187545761966 i,c1(i)= 42 1.4249768700854151 i,c1(i)= 43 0.0000000000000000 i,c1(i)= 44 0.11558187545761966 i,c1(i)= 45 -1.4249768700854151 i,c1(i)= 46 0.0000000000000000 i,c1(i)= 47 4.8165713942124790E-003 i,c1(i)= 48 0.0000000000000000 i,c1(i)= 49 0.0000000000000000 i,c1(i)= 50 -0.11558187545761966 i,c1(i)= 51 1.4249768700854151 i,c1(i)= 52 0.0000000000000000 i,c1(i)= 53 -0.11558187545761966 i,c1(i)= 54 -1.4249768700854151 i,c1(i)= 55 0.0000000000000000 i,c1(i)= 56 1.4449714182637439E-002 i,c1(i)= 57 0.0000000000000000 i,c1(i)= 58 0.0000000000000000 i,c1(i)= 59 -0.34674562637285899 i,c1(i)= 60 1.4249768700854151 i,c1(i)= 61 0.0000000000000000 i,c1(i)= 62 -0.34674562637285899 i,c1(i)= 63 -1.4249768700854151 i,c1(i)= 64 0.0000000000000000 i,c1(i)= 65 2.4082856971062397E-002 i,c1(i)= 66 0.0000000000000000 i,c1(i)= 67 0.0000000000000000 i,c1(i)= 68 -0.57790937728809832 i,c1(i)= 69 1.4249768700854153 i,c1(i)= 70 0.0000000000000000 i,c1(i)= 71 -0.57790937728809832 i,c1(i)= 72 -1.4249768700854153 i,c1(i)= 73 0.0000000000000000 i,c1(i)= 74 3.3715999759487358E-002 i,c1(i)= 75 0.0000000000000000 i,c1(i)= 76 0.0000000000000000 i,c1(i)= 77 -0.80907312820333765 i,c1(i)= 78 1.4249768700854153 i,c1(i)= 79 0.0000000000000000 i,c1(i)= 80 -0.80907312820333765 i,c1(i)= 81 -1.4249768700854153 i,c1(i)= 82 0.0000000000000000 i,c1(i)= 83 4.3349142547912320E-002 i,c1(i)= 84 0.0000000000000000 i,c1(i)= 85 0.0000000000000000 i,c1(i)= 86 -1.0402368791185770 i,c1(i)= 87 1.4249768700854151 i,c1(i)= 88 0.0000000000000000 i,c1(i)= 89 -1.0402368791185770 i,c1(i)= 90 -1.4249768700854151 neb: sum0= 1.6380433804253025 90 neb: Initial Path Energy neb: ----------------------- neb: 1 -75.970000166349948 neb: 2 -75.944633951406246 neb: 3 -75.896846396725309 neb: 4 -75.841473338725649 neb: 5 -75.803437371848062 neb: 6 -75.803437378557391 neb: 7 -75.841473333952635 neb: 8 -75.896846396719582 neb: 9 -75.944633951194504 neb: 10 -75.970000163962553 XYZ FILE for bead_list:bead_list ------------------------------------------ 3 energy= -75.970000166349948 O 0.000000 -0.022939 0.000000 H 0.000000 0.550469 0.754065 H 0.000000 0.550469 -0.754065 3 energy= -75.944633951406246 O 0.000000 -0.017842 0.000000 H 0.000000 0.428143 0.754065 H 0.000000 0.428143 -0.754065 3 energy= -75.896846396725309 O 0.000000 -0.012744 0.000000 H 0.000000 0.305816 0.754065 H 0.000000 0.305816 -0.754065 3 energy= -75.841473338725649 O 0.000000 -0.007646 0.000000 H 0.000000 0.183490 0.754065 H 0.000000 0.183490 -0.754065 3 energy= -75.803437371848062 O 0.000000 -0.002549 0.000000 H 0.000000 0.061163 0.754065 H 0.000000 0.061163 -0.754065 3 energy= -75.803437378557391 O 0.000000 0.002549 0.000000 H 0.000000 -0.061163 0.754065 H 0.000000 -0.061163 -0.754065 3 energy= -75.841473333952635 O 0.000000 0.007646 0.000000 H 0.000000 -0.183490 0.754065 H 0.000000 -0.183490 -0.754065 3 energy= -75.896846396719582 O 0.000000 0.012744 0.000000 H 0.000000 -0.305816 0.754065 H 0.000000 -0.305816 -0.754065 3 energy= -75.944633951194504 O 0.000000 0.017842 0.000000 H 0.000000 -0.428143 0.754065 H 0.000000 -0.428143 -0.754065 3 energy= -75.970000163962553 O 0.000000 0.022939 0.000000 H 0.000000 -0.550469 0.754065 H 0.000000 -0.550469 -0.754065 Path Energy, Path Distance, |G_neb|: -223.36108773109930 2.9435112892709294 1.2798606878974377 neb: iteration # 1 1 neb: using fixed point neb: ||,= 0.12798606878974378 1.6380433804253025 neb: running internal beads neb: running bead 2 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.423D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 224009 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1194623 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9624587128 3.39D-01 1.77D-01 12.8 2 -75.9694907564 1.53D-01 7.72D-02 12.9 3 -75.9706305933 3.00D-03 1.68D-03 13.1 4 -75.9706321393 1.37D-05 8.30D-06 13.4 Total DFT energy = -75.970632139273 One electron energy = -122.590498131519 Coulomb energy = 45.106527415016 Exchange-Corr. energy = -7.563626638322 Nuclear repulsion energy = 9.076965215552 Numeric. integr. density = 9.999999335020 Total iterative time = 1.0s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.755594D-01 MO Center= -5.9D-14, 1.1D-01, 4.7D-10, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.681197 1 O s 1 -0.226796 1 O s 2 0.217232 1 O s Vector 3 Occ=2.000000D+00 E=-5.172216D-01 MO Center= 1.6D-14, 1.2D-01, -2.1D-10, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.406815 1 O pz 9 0.333672 1 O pz 10 0.238849 2 H s 12 -0.238849 3 H s 11 0.193004 2 H s 13 -0.193004 3 H s Vector 4 Occ=2.000000D+00 E=-3.044464D-01 MO Center= 3.0D-13, -2.2D-01, 2.0D-10, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.502626 1 O py 4 0.451917 1 O py 6 -0.446519 1 O s Vector 5 Occ=2.000000D+00 E=-2.525381D-01 MO Center= -1.2D-13, -9.9D-02, 2.6D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.625902 1 O px 3 0.527882 1 O px Vector 6 Occ=0.000000D+00 E= 9.727488D-02 MO Center= -6.5D-14, 4.9D-01, -1.8D-09, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.020512 1 O s 11 -0.827285 2 H s 13 -0.827285 3 H s 8 0.429342 1 O py 4 0.240355 1 O py Vector 7 Occ=0.000000D+00 E= 1.944700D-01 MO Center= -2.2D-14, 4.4D-01, 2.1D-09, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.082611 2 H s 13 -1.082611 3 H s 9 -0.753030 1 O pz 5 -0.363445 1 O pz Vector 8 Occ=0.000000D+00 E= 9.532620D-01 MO Center= 5.2D-15, 4.7D-01, -1.7D-08, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.952505 2 H s 12 0.952505 3 H s 11 -0.559491 2 H s 13 -0.559491 3 H s 4 -0.246388 1 O py 8 -0.205566 1 O py Vector 9 Occ=0.000000D+00 E= 9.745057D-01 MO Center= -2.4D-15, 2.7D-01, 1.6D-08, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.963128 2 H s 12 -0.963128 3 H s 11 -0.743951 2 H s 13 0.743951 3 H s 9 -0.331173 1 O pz 5 -0.264366 1 O pz Vector 10 Occ=0.000000D+00 E= 1.443915D+00 MO Center= -9.5D-15, -9.9D-02, 2.6D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.025908 1 O px 7 -0.969224 1 O px Vector 11 Occ=0.000000D+00 E= 1.500999D+00 MO Center= 1.4D-13, -2.3D-01, 1.5D-10, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.127884 1 O py 4 -1.005509 1 O py 10 -0.236389 2 H s 12 -0.236389 3 H s 6 0.197799 1 O s Vector 12 Occ=0.000000D+00 E= 1.674465D+00 MO Center= 5.1D-14, -1.8D-01, 3.3D-10, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.519787 1 O pz 5 -1.032100 1 O pz 11 -0.479565 2 H s 13 0.479565 3 H s 10 -0.256729 2 H s 12 0.256729 3 H s Vector 13 Occ=0.000000D+00 E= 2.734101D+00 MO Center= -1.3D-14, 5.7D-02, 3.2D-10, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.966357 1 O s 2 -1.637142 1 O s 8 0.402584 1 O py 11 -0.375103 2 H s 13 -0.375103 3 H s 10 -0.234450 2 H s 12 -0.234450 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.187745 0.000000 -0.000000 0.042745 0.000000 2 H -0.000000 0.805864 1.534768 0.000000 -0.021373 -0.006973 3 H -0.000000 0.805864 -1.534768 0.000000 -0.021373 0.006973 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 2 neb: final energy -75.970632139273135 neb: running bead 3 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.423D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 224009 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1194623 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9371481105 6.04D-01 3.45D-01 13.9 2 -75.9584845185 2.57D-01 1.28D-01 14.0 3 -75.9617069734 1.95D-02 1.09D-02 14.2 4 -75.9617481939 1.14D-04 4.77D-05 14.4 Total DFT energy = -75.961748193926 One electron energy = -122.564462343848 Coulomb energy = 45.143789668650 Exchange-Corr. energy = -7.562359579243 Nuclear repulsion energy = 9.021284060514 Numeric. integr. density = 10.000000370911 Total iterative time = 0.9s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.587388D-01 MO Center= -9.1D-13, 4.8D-02, 4.3D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.685316 1 O s 1 -0.228405 1 O s 2 0.218766 1 O s Vector 3 Occ=2.000000D+00 E=-5.290290D-01 MO Center= 2.2D-14, 4.9D-02, -2.4D-10, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.402075 1 O pz 9 0.329260 1 O pz 10 0.238505 2 H s 12 -0.238505 3 H s 11 0.183718 2 H s 13 -0.183718 3 H s Vector 4 Occ=2.000000D+00 E=-2.781073D-01 MO Center= -3.7D-12, -2.6D-01, 7.2D-11, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.535913 1 O py 4 0.467375 1 O py 6 -0.396865 1 O s Vector 5 Occ=2.000000D+00 E=-2.447269D-01 MO Center= 3.5D-12, -1.3D-01, 2.0D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.627920 1 O px 3 0.525744 1 O px Vector 6 Occ=0.000000D+00 E= 9.183184D-02 MO Center= 7.4D-13, 3.5D-01, -1.4D-09, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.046836 1 O s 11 -0.823067 2 H s 13 -0.823067 3 H s 8 0.376551 1 O py 4 0.214572 1 O py Vector 7 Occ=0.000000D+00 E= 1.998196D-01 MO Center= -3.5D-14, 3.3D-01, 1.7D-09, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.074473 2 H s 13 -1.074473 3 H s 9 -0.769232 1 O pz 5 -0.359473 1 O pz Vector 8 Occ=0.000000D+00 E= 8.860803D-01 MO Center= 6.6D-13, 3.7D-01, -1.9D-09, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.936294 2 H s 12 0.936294 3 H s 11 -0.591692 2 H s 13 -0.591692 3 H s 8 -0.187628 1 O py 4 -0.165657 1 O py Vector 9 Occ=0.000000D+00 E= 1.038362D+00 MO Center= -2.2D-15, 1.7D-01, 1.4D-09, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.966752 2 H s 12 -0.966752 3 H s 11 -0.705612 2 H s 13 0.705612 3 H s 5 -0.351793 1 O pz 9 -0.297214 1 O pz Vector 10 Occ=0.000000D+00 E= 1.450999D+00 MO Center= -3.1D-12, -1.3D-01, 2.0D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.027006 1 O px 7 -0.967917 1 O px Vector 11 Occ=0.000000D+00 E= 1.485701D+00 MO Center= 2.1D-12, -2.2D-01, 2.2D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.068148 1 O py 4 1.020521 1 O py 6 -0.180966 1 O s 10 0.154275 2 H s 12 0.154275 3 H s Vector 12 Occ=0.000000D+00 E= 1.732773D+00 MO Center= 8.0D-14, -2.4D-01, 1.7D-10, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.633128 1 O pz 5 -1.017100 1 O pz 11 -0.440823 2 H s 13 0.440823 3 H s 10 -0.377786 2 H s 12 0.377786 3 H s Vector 13 Occ=0.000000D+00 E= 2.718029D+00 MO Center= 9.7D-13, -1.2D-02, 2.6D-10, r^2= 7.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.934275 1 O s 2 -1.633489 1 O s 11 -0.386666 2 H s 13 -0.386666 3 H s 8 0.295899 1 O py 10 -0.177828 2 H s 12 -0.177828 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.248235 0.000000 -0.000000 0.055727 0.000000 2 H -0.000000 0.573239 1.641483 0.000000 -0.027863 0.009503 3 H -0.000000 0.573239 -1.641483 0.000000 -0.027863 -0.009503 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 3 neb: final energy -75.961748193926240 neb: running bead 4 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.423D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 224009 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1194623 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9015163212 8.24D-01 5.62D-01 14.8 2 -75.9359052335 2.95D-01 1.42D-01 14.9 3 -75.9416106895 1.11D-01 5.85D-02 15.0 4 -75.9424025285 4.43D-03 2.21D-03 15.3 5 -75.9424050410 2.27D-05 1.55D-05 15.6 Total DFT energy = -75.942405041037 One electron energy = -122.518972593005 Coulomb energy = 45.199385522560 Exchange-Corr. energy = -7.559020706522 Nuclear repulsion energy = 8.936202735931 Numeric. integr. density = 9.999999674697 Total iterative time = 1.0s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.339799D-01 MO Center= -2.0D-12, 1.4D-02, 1.4D-10, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.689094 1 O s 1 -0.230105 1 O s 2 0.220156 1 O s Vector 3 Occ=2.000000D+00 E=-5.364893D-01 MO Center= 1.2D-13, 7.1D-03, -6.6D-11, r^2= 8.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.395867 1 O pz 9 0.329088 1 O pz 10 0.235332 2 H s 12 -0.235332 3 H s 11 0.176272 2 H s 13 -0.176272 3 H s Vector 4 Occ=2.000000D+00 E=-2.457486D-01 MO Center= 2.8D-12, -2.3D-01, 7.1D-11, r^2= 5.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.581986 1 O py 4 0.489807 1 O py 6 -0.302719 1 O s Vector 5 Occ=2.000000D+00 E=-2.323745D-01 MO Center= -1.2D-12, -1.2D-01, 7.1D-11, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.631055 1 O px 3 0.522410 1 O px Vector 6 Occ=0.000000D+00 E= 7.946901D-02 MO Center= -9.0D-13, 2.1D-01, -5.0D-10, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.075247 1 O s 11 -0.805643 2 H s 13 -0.805643 3 H s 8 0.278963 1 O py 4 0.163625 1 O py 10 -0.161680 2 H s 12 -0.161680 3 H s Vector 7 Occ=0.000000D+00 E= 2.064258D-01 MO Center= -2.1D-13, 2.2D-01, 5.9D-10, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.070275 2 H s 13 -1.070275 3 H s 9 -0.789207 1 O pz 5 -0.353415 1 O pz Vector 8 Occ=0.000000D+00 E= 8.174868D-01 MO Center= -1.4D-12, 2.6D-01, -5.0D-10, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.911269 2 H s 12 0.911269 3 H s 11 -0.645948 2 H s 13 -0.645948 3 H s Vector 9 Occ=0.000000D+00 E= 1.109488D+00 MO Center= -1.5D-14, 9.1D-02, 3.2D-10, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.942977 2 H s 12 -0.942977 3 H s 11 -0.675270 2 H s 13 0.675270 3 H s 5 -0.473035 1 O pz 9 -0.195115 1 O pz Vector 10 Occ=0.000000D+00 E= 1.462193D+00 MO Center= 2.1D-12, -1.2D-01, 7.1D-11, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.028705 1 O px 7 -0.965876 1 O px Vector 11 Occ=0.000000D+00 E= 1.477000D+00 MO Center= 2.4D-12, -1.7D-01, 7.4D-11, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.028439 1 O py 8 -1.009117 1 O py Vector 12 Occ=0.000000D+00 E= 1.850038D+00 MO Center= 5.2D-13, -2.4D-01, 3.3D-11, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.795010 1 O pz 5 -0.984853 1 O pz 10 -0.555917 2 H s 12 0.555917 3 H s 11 -0.396211 2 H s 13 0.396211 3 H s Vector 13 Occ=0.000000D+00 E= 2.705858D+00 MO Center= -3.2D-13, -4.6D-02, 1.0D-10, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.894908 1 O s 2 -1.626817 1 O s 11 -0.393516 2 H s 13 -0.393516 3 H s 8 0.174752 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.222370 0.000000 -0.000000 0.057411 -0.000000 2 H -0.000000 0.342413 1.760872 0.000000 -0.028705 0.026574 3 H -0.000000 0.342413 -1.760872 0.000000 -0.028705 -0.026574 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 4 neb: final energy -75.942405041036892 neb: running bead 5 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.423D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 224009 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1194623 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.8745626183 9.46D-01 6.10D-01 15.9 2 -75.9163035572 2.99D-01 1.44D-01 16.1 3 -75.9206991295 7.92D-02 3.56D-02 16.2 4 -75.9211088487 2.75D-03 1.61D-03 16.4 5 -75.9211093267 8.65D-06 5.98D-06 16.6 Total DFT energy = -75.921109326705 One electron energy = -122.555084983382 Coulomb energy = 45.296320334192 Exchange-Corr. energy = -7.558084231386 Nuclear repulsion energy = 8.895739553871 Numeric. integr. density = 9.999999371570 Total iterative time = 0.9s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.091268D-01 MO Center= 2.1D-14, 4.0D-03, -2.1D-11, r^2= 5.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.691293 1 O s 1 -0.231578 1 O s 2 0.221110 1 O s Vector 3 Occ=2.000000D+00 E=-5.389462D-01 MO Center= 3.9D-16, -3.0D-03, 1.2D-10, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.390898 1 O pz 9 0.333086 1 O pz 10 0.231096 2 H s 12 -0.231096 3 H s 11 0.170408 2 H s 13 -0.170408 3 H s Vector 4 Occ=2.000000D+00 E=-2.210791D-01 MO Center= 7.7D-14, -1.0D-01, 5.8D-12, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.627460 1 O py 4 0.513924 1 O py Vector 5 Occ=2.000000D+00 E=-2.198100D-01 MO Center= -1.3D-13, -4.8D-02, -2.6D-12, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.634448 1 O px 3 0.518789 1 O px Vector 6 Occ=0.000000D+00 E= 6.944897D-02 MO Center= -4.0D-16, 7.5D-02, -2.1D-10, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.109122 1 O s 11 -0.789128 2 H s 13 -0.789128 3 H s 10 -0.191261 2 H s 12 -0.191261 3 H s Vector 7 Occ=0.000000D+00 E= 2.139418D-01 MO Center= -8.0D-16, 7.7D-02, 6.4D-11, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.075866 2 H s 13 -1.075866 3 H s 9 -0.807528 1 O pz 5 -0.346046 1 O pz Vector 8 Occ=0.000000D+00 E= 7.785436D-01 MO Center= 4.0D-14, 9.4D-02, -2.2D-12, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.892456 2 H s 12 0.892456 3 H s 11 -0.691134 2 H s 13 -0.691134 3 H s Vector 9 Occ=0.000000D+00 E= 1.162178D+00 MO Center= -6.0D-17, 2.7D-02, 4.2D-11, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.905098 2 H s 12 -0.905098 3 H s 11 -0.651796 2 H s 13 0.651796 3 H s 5 -0.569669 1 O pz Vector 10 Occ=0.000000D+00 E= 1.473842D+00 MO Center= -1.9D-15, -4.8D-02, -2.6D-12, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.030536 1 O px 7 -0.963650 1 O px Vector 11 Occ=0.000000D+00 E= 1.475666D+00 MO Center= -6.7D-15, -6.5D-02, -2.2D-12, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.030705 1 O py 8 -0.969023 1 O py Vector 12 Occ=0.000000D+00 E= 1.995388D+00 MO Center= 2.0D-15, -1.1D-01, 8.2D-12, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.951962 1 O pz 5 -0.952184 1 O pz 10 -0.711720 2 H s 12 0.711720 3 H s 11 -0.380592 2 H s 13 0.380592 3 H s Vector 13 Occ=0.000000D+00 E= 2.704854D+00 MO Center= 4.8D-15, -2.5D-02, -6.9D-12, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.871084 1 O s 2 -1.621873 1 O s 11 -0.398348 2 H s 13 -0.398348 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.090701 -0.000000 0.000000 0.026336 0.000000 2 H 0.000000 0.113792 1.843860 0.000000 -0.013168 0.036638 3 H -0.000000 0.113792 -1.843860 -0.000000 -0.013168 -0.036638 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 5 neb: final energy -75.921109326704624 neb: running bead 6 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.423D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 224009 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1194623 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.8745420722 9.46D-01 6.10D-01 17.0 2 -75.9162950220 2.99D-01 1.44D-01 17.1 3 -75.9206972916 7.93D-02 3.56D-02 17.2 4 -75.9211080931 2.76D-03 1.61D-03 17.4 5 -75.9211085730 8.69D-06 6.02D-06 17.7 Total DFT energy = -75.921108572957 One electron energy = -122.555336695525 Coulomb energy = 45.296443153755 Exchange-Corr. energy = -7.558094348747 Nuclear repulsion energy = 8.895879317560 Numeric. integr. density = 9.999999371174 Total iterative time = 0.9s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.091301D-01 MO Center= -2.3D-12, -4.0D-03, -8.9D-12, r^2= 5.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.691290 1 O s 1 -0.231578 1 O s 2 0.221110 1 O s Vector 3 Occ=2.000000D+00 E=-5.389544D-01 MO Center= 5.2D-15, 3.0D-03, -4.8D-11, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.390901 1 O pz 9 0.333084 1 O pz 10 0.231098 2 H s 12 -0.231098 3 H s 11 0.170402 2 H s 13 -0.170402 3 H s Vector 4 Occ=2.000000D+00 E=-2.210791D-01 MO Center= 9.5D-13, 1.0D-01, -3.0D-12, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.627466 1 O py 4 0.513928 1 O py Vector 5 Occ=2.000000D+00 E=-2.198111D-01 MO Center= -1.1D-12, 4.8D-02, -2.9D-12, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.634449 1 O px 3 0.518788 1 O px Vector 6 Occ=0.000000D+00 E= 6.945682D-02 MO Center= -1.8D-12, -7.5D-02, 1.6D-10, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.109153 1 O s 11 -0.789140 2 H s 13 -0.789140 3 H s 10 -0.191259 2 H s 12 -0.191259 3 H s Vector 7 Occ=0.000000D+00 E= 2.139469D-01 MO Center= -1.0D-14, -7.7D-02, -1.1D-10, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.075888 2 H s 13 -1.075888 3 H s 9 -0.807532 1 O pz 5 -0.346040 1 O pz Vector 8 Occ=0.000000D+00 E= 7.785412D-01 MO Center= -2.1D-12, -9.4D-02, 6.9D-11, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.892457 2 H s 12 0.892457 3 H s 11 -0.691123 2 H s 13 -0.691123 3 H s Vector 9 Occ=0.000000D+00 E= 1.162211D+00 MO Center= -6.2D-16, -2.7D-02, -6.7D-11, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.905097 2 H s 12 -0.905097 3 H s 11 -0.651781 2 H s 13 0.651781 3 H s 5 -0.569698 1 O pz Vector 10 Occ=0.000000D+00 E= 1.473842D+00 MO Center= 4.3D-12, 4.8D-02, -2.9D-12, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.030537 1 O px 7 -0.963650 1 O px Vector 11 Occ=0.000000D+00 E= 1.475665D+00 MO Center= 3.2D-12, 6.5D-02, -1.2D-12, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.030705 1 O py 8 -0.969019 1 O py Vector 12 Occ=0.000000D+00 E= 1.995409D+00 MO Center= 2.5D-14, 1.1D-01, 5.7D-12, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.952029 1 O pz 5 -0.952170 1 O pz 10 -0.711762 2 H s 12 0.711762 3 H s 11 -0.380613 2 H s 13 0.380613 3 H s Vector 13 Occ=0.000000D+00 E= 2.704862D+00 MO Center= -1.1D-12, 2.5D-02, -8.0D-12, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.871106 1 O s 2 -1.621876 1 O s 11 -0.398360 2 H s 13 -0.398360 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 0.090614 -0.000000 -0.000000 -0.026328 -0.000000 2 H -0.000000 -0.113794 1.843840 0.000000 0.013164 0.036626 3 H -0.000000 -0.113794 -1.843840 0.000000 0.013164 -0.036626 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 6 neb: final energy -75.921108572957309 neb: running bead 7 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.423D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 224009 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1194623 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9014558991 8.25D-01 5.62D-01 18.0 2 -75.9358779487 2.95D-01 1.42D-01 18.1 3 -75.9416011906 1.12D-01 5.87D-02 18.3 4 -75.9423964918 4.44D-03 2.21D-03 18.5 5 -75.9423990111 2.28D-05 1.55D-05 18.8 Total DFT energy = -75.942399011095 One electron energy = -122.519912737011 Coulomb energy = 45.199863770193 Exchange-Corr. energy = -7.559060018701 Nuclear repulsion energy = 8.936709974424 Numeric. integr. density = 9.999999676928 Total iterative time = 0.9s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.339911D-01 MO Center= 1.1D-11, -1.4D-02, 2.1D-10, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.689083 1 O s 1 -0.230105 1 O s 2 0.220157 1 O s Vector 3 Occ=2.000000D+00 E=-5.365182D-01 MO Center= -1.1D-12, -7.2D-03, -1.1D-10, r^2= 8.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.395876 1 O pz 9 0.329078 1 O pz 10 0.235340 2 H s 12 -0.235340 3 H s 11 0.176252 2 H s 13 -0.176252 3 H s Vector 4 Occ=2.000000D+00 E=-2.457408D-01 MO Center= -1.8D-11, 2.3D-01, 8.9D-11, r^2= 5.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.582015 1 O py 4 0.489822 1 O py 6 0.302650 1 O s Vector 5 Occ=2.000000D+00 E=-2.323752D-01 MO Center= -2.5D-12, 1.2D-01, 9.9D-11, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.631058 1 O px 3 0.522407 1 O px Vector 6 Occ=0.000000D+00 E= 7.949358D-02 MO Center= 2.4D-12, -2.1D-01, -7.7D-10, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.075363 1 O s 11 -0.805687 2 H s 13 -0.805687 3 H s 8 -0.278892 1 O py 4 -0.163576 1 O py 10 -0.161675 2 H s 12 -0.161675 3 H s Vector 7 Occ=0.000000D+00 E= 2.064469D-01 MO Center= 2.0D-12, -2.2D-01, 9.3D-10, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.070358 2 H s 13 -1.070358 3 H s 9 -0.789222 1 O pz 5 -0.353394 1 O pz Vector 8 Occ=0.000000D+00 E= 8.174817D-01 MO Center= 3.7D-12, -2.6D-01, -7.7D-10, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.911279 2 H s 12 0.911279 3 H s 11 -0.645903 2 H s 13 -0.645903 3 H s Vector 9 Occ=0.000000D+00 E= 1.109597D+00 MO Center= 1.3D-13, -9.1D-02, 4.9D-10, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.943000 2 H s 12 -0.943000 3 H s 11 -0.675195 2 H s 13 0.675195 3 H s 5 -0.473119 1 O pz 9 -0.195199 1 O pz Vector 10 Occ=0.000000D+00 E= 1.462196D+00 MO Center= 2.6D-12, 1.2D-01, 9.9D-11, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.028707 1 O px 7 -0.965874 1 O px Vector 11 Occ=0.000000D+00 E= 1.476993D+00 MO Center= -9.7D-12, 1.7D-01, 9.8D-11, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.028442 1 O py 8 -1.009096 1 O py Vector 12 Occ=0.000000D+00 E= 1.850079D+00 MO Center= -4.8D-12, 2.4D-01, 3.4D-11, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.795204 1 O pz 5 -0.984823 1 O pz 10 -0.556020 2 H s 12 0.556020 3 H s 11 -0.396288 2 H s 13 0.396288 3 H s Vector 13 Occ=0.000000D+00 E= 2.705887D+00 MO Center= -1.7D-12, 4.6D-02, 1.6D-10, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.894987 1 O s 2 -1.626830 1 O s 11 -0.393559 2 H s 13 -0.393559 3 H s 8 -0.174713 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -0.000000 0.222206 0.000000 0.000000 -0.057429 0.000000 2 H 0.000000 -0.342417 1.760812 -0.000000 0.028715 0.026532 3 H 0.000000 -0.342417 -1.760812 -0.000000 0.028715 -0.026532 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 7 neb: final energy -75.942399011094992 neb: running bead 8 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.423D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 224009 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1194623 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9371490395 6.04D-01 3.45D-01 19.3 2 -75.9584846779 2.57D-01 1.28D-01 19.4 3 -75.9617071581 1.95D-02 1.09D-02 19.5 4 -75.9617483840 1.14D-04 4.77D-05 19.8 Total DFT energy = -75.961748384042 One electron energy = -122.564436688923 Coulomb energy = 45.143776499997 Exchange-Corr. energy = -7.562358460814 Nuclear repulsion energy = 9.021270265698 Numeric. integr. density = 10.000000370815 Total iterative time = 0.9s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.587385D-01 MO Center= -6.6D-14, -4.8D-02, 3.8D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.685316 1 O s 1 -0.228405 1 O s 2 0.218766 1 O s Vector 3 Occ=2.000000D+00 E=-5.290282D-01 MO Center= -1.5D-15, -4.9D-02, -1.8D-10, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.402075 1 O pz 9 0.329261 1 O pz 10 0.238504 2 H s 12 -0.238504 3 H s 11 0.183719 2 H s 13 -0.183719 3 H s Vector 4 Occ=2.000000D+00 E=-2.781076D-01 MO Center= -1.2D-13, 2.6D-01, 1.6D-10, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.535912 1 O py 4 0.467374 1 O py 6 0.396866 1 O s Vector 5 Occ=2.000000D+00 E=-2.447269D-01 MO Center= 7.1D-15, 1.3D-01, 2.0D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.627919 1 O px 3 0.525744 1 O px Vector 6 Occ=0.000000D+00 E= 9.183126D-02 MO Center= 5.2D-15, -3.5D-01, -1.4D-09, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.046833 1 O s 11 -0.823066 2 H s 13 -0.823066 3 H s 8 -0.376552 1 O py 4 -0.214573 1 O py Vector 7 Occ=0.000000D+00 E= 1.998190D-01 MO Center= 2.3D-15, -3.3D-01, 1.7D-09, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.074471 2 H s 13 -1.074471 3 H s 9 -0.769231 1 O pz 5 -0.359473 1 O pz Vector 8 Occ=0.000000D+00 E= 8.860802D-01 MO Center= -2.8D-14, -3.7D-01, -2.2D-09, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.936293 2 H s 12 0.936293 3 H s 11 -0.591693 2 H s 13 -0.591693 3 H s 8 0.187626 1 O py 4 0.165658 1 O py Vector 9 Occ=0.000000D+00 E= 1.038359D+00 MO Center= 1.4D-16, -1.7D-01, 1.7D-09, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.966751 2 H s 12 -0.966751 3 H s 11 -0.705614 2 H s 13 0.705614 3 H s 5 -0.351792 1 O pz 9 -0.297210 1 O pz Vector 10 Occ=0.000000D+00 E= 1.450999D+00 MO Center= 2.4D-14, 1.3D-01, 2.0D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.027006 1 O px 7 -0.967917 1 O px Vector 11 Occ=0.000000D+00 E= 1.485701D+00 MO Center= 2.6D-14, 2.2D-01, 1.7D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.068148 1 O py 4 1.020521 1 O py 6 0.180965 1 O s 10 -0.154277 2 H s 12 -0.154277 3 H s Vector 12 Occ=0.000000D+00 E= 1.732772D+00 MO Center= -5.4D-15, 2.4D-01, 1.7D-10, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.633125 1 O pz 5 -1.017100 1 O pz 11 -0.440821 2 H s 13 0.440821 3 H s 10 -0.377785 2 H s 12 0.377785 3 H s Vector 13 Occ=0.000000D+00 E= 2.718029D+00 MO Center= 1.3D-13, 1.2D-02, 2.7D-10, r^2= 7.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.934273 1 O s 2 -1.633489 1 O s 11 -0.386665 2 H s 13 -0.386665 3 H s 8 -0.295900 1 O py 10 -0.177828 2 H s 12 -0.177828 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -0.000000 0.248239 0.000000 -0.000000 -0.055725 0.000000 2 H 0.000000 -0.573239 1.641484 -0.000000 0.027863 0.009504 3 H -0.000000 -0.573239 -1.641484 0.000000 0.027863 -0.009504 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 8 neb: final energy -75.961748384042153 neb: running bead 9 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.423D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 224009 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1194623 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9624591873 3.39D-01 1.77D-01 20.2 2 -75.9694909895 1.53D-01 7.72D-02 20.3 3 -75.9706307229 3.00D-03 1.68D-03 20.5 4 -75.9706322691 1.37D-05 8.30D-06 20.8 Total DFT energy = -75.970632269130 One electron energy = -122.590478737951 Coulomb energy = 45.106517483429 Exchange-Corr. energy = -7.563625772609 Nuclear repulsion energy = 9.076954758001 Numeric. integr. density = 9.999999335164 Total iterative time = 0.8s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.755591D-01 MO Center= -3.3D-12, -1.1D-01, 5.2D-10, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.681197 1 O s 1 -0.226796 1 O s 2 0.217232 1 O s Vector 3 Occ=2.000000D+00 E=-5.172210D-01 MO Center= 4.4D-13, -1.2D-01, -2.6D-10, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.406815 1 O pz 9 0.333673 1 O pz 10 0.238849 2 H s 12 -0.238849 3 H s 11 0.193004 2 H s 13 -0.193004 3 H s Vector 4 Occ=2.000000D+00 E=-3.044467D-01 MO Center= 6.0D-12, 2.2D-01, 1.9D-10, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.502626 1 O py 4 0.451916 1 O py 6 0.446519 1 O s Vector 5 Occ=2.000000D+00 E=-2.525381D-01 MO Center= -3.2D-13, 9.9D-02, 2.6D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.625901 1 O px 3 0.527882 1 O px Vector 6 Occ=0.000000D+00 E= 9.727446D-02 MO Center= -4.2D-14, -4.9D-01, -4.2D-09, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.020510 1 O s 11 -0.827284 2 H s 13 -0.827284 3 H s 8 -0.429343 1 O py 4 -0.240356 1 O py Vector 7 Occ=0.000000D+00 E= 1.944695D-01 MO Center= -6.1D-13, -4.4D-01, 4.4D-09, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.082609 2 H s 13 -1.082609 3 H s 9 -0.753030 1 O pz 5 -0.363445 1 O pz Vector 8 Occ=0.000000D+00 E= 9.532616D-01 MO Center= -8.3D-13, -4.7D-01, -1.6D-08, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.952504 2 H s 12 0.952504 3 H s 11 -0.559492 2 H s 13 -0.559492 3 H s 4 0.246389 1 O py 8 0.205564 1 O py Vector 9 Occ=0.000000D+00 E= 9.745043D-01 MO Center= -6.6D-14, -2.7D-01, 1.6D-08, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.963128 2 H s 12 -0.963128 3 H s 11 -0.743953 2 H s 13 0.743953 3 H s 9 -0.331170 1 O pz 5 -0.264365 1 O pz Vector 10 Occ=0.000000D+00 E= 1.443915D+00 MO Center= -4.1D-13, 9.9D-02, 2.6D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.025908 1 O px 7 -0.969224 1 O px Vector 11 Occ=0.000000D+00 E= 1.500999D+00 MO Center= 3.9D-12, 2.3D-01, 1.8D-10, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.127884 1 O py 4 -1.005509 1 O py 10 0.236390 2 H s 12 0.236390 3 H s 6 -0.197797 1 O s Vector 12 Occ=0.000000D+00 E= 1.674465D+00 MO Center= 1.4D-12, 1.8D-01, 2.5D-10, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.519785 1 O pz 5 -1.032100 1 O pz 11 -0.479563 2 H s 13 0.479563 3 H s 10 -0.256729 2 H s 12 0.256729 3 H s Vector 13 Occ=0.000000D+00 E= 2.734100D+00 MO Center= -1.2D-13, -5.7D-02, 4.6D-10, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.966356 1 O s 2 -1.637142 1 O s 8 -0.402585 1 O py 11 -0.375102 2 H s 13 -0.375102 3 H s 10 -0.234450 2 H s 12 -0.234450 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 0.187747 0.000000 -0.000000 -0.042744 0.000000 2 H -0.000000 -0.805864 1.534768 0.000000 0.021372 -0.006972 3 H -0.000000 -0.805864 -1.534768 0.000000 0.021372 0.006972 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 9 neb: final energy -75.970632269129652 neb: sum0,sum0_old= 2.0892500667988954E-002 1.6380433804253025 1 T 1.0000000000000002 neb: Path Energy # 1 ---------------------------- neb: 1 -75.970000166349948 neb: 2 -75.970632139273135 neb: 3 -75.961748193926240 neb: 4 -75.942405041036892 neb: 5 -75.921109326704624 neb: 6 -75.921108572957309 neb: 7 -75.942399011094992 neb: 8 -75.961748384042153 neb: 9 -75.970632269129652 neb: 10 -75.970000163962553 XYZ FILE for bead_list:bead_list ------------------------------------------ 3 energy= -75.970000166349948 O 0.000000 -0.022939 0.000000 H 0.000000 0.550469 0.754065 H 0.000000 0.550469 -0.754065 3 energy= -75.970632139273135 O 0.000000 -0.099350 0.000000 H -0.000000 0.426445 0.812164 H -0.000000 0.426445 -0.812164 3 energy= -75.961748193926240 O 0.000000 -0.131360 0.000000 H -0.000000 0.303345 0.868635 H -0.000000 0.303345 -0.868635 3 energy= -75.942405041036892 O 0.000000 -0.117673 0.000000 H -0.000000 0.181197 0.931813 H -0.000000 0.181197 -0.931813 3 energy= -75.921109326704624 O 0.000000 -0.047997 -0.000000 H 0.000000 0.060216 0.975728 H -0.000000 0.060216 -0.975728 3 energy= -75.921108572957309 O 0.000000 0.047951 -0.000000 H -0.000000 -0.060217 0.975718 H -0.000000 -0.060217 -0.975718 3 energy= -75.942399011094992 O -0.000000 0.117586 0.000000 H 0.000000 -0.181199 0.931781 H 0.000000 -0.181199 -0.931781 3 energy= -75.961748384042153 O -0.000000 0.131362 0.000000 H 0.000000 -0.303345 0.868636 H -0.000000 -0.303345 -0.868636 3 energy= -75.970632269129652 O 0.000000 0.099352 0.000000 H -0.000000 -0.426445 0.812164 H -0.000000 -0.426445 -0.812164 3 energy= -75.970000163962553 O 0.000000 0.022939 0.000000 H 0.000000 -0.550469 0.754065 H 0.000000 -0.550469 -0.754065 neb: imax,Gmax= 20 5.5874571329389597E-002 @neb @neb NEB Method @neb algorithm = 0 @neb maxiter = 10 @neb nbeads = 10 @neb nhist = 5 @neb natoms = 3 @neb stepsize = 0.100E+01 @neb trust = 0.100E+00 @neb kbeads = 0.100E+00 @neb Gmax tolerance = 0.450E-03 @neb Grms tolerance = 0.300E-03 @neb Xmax tolerance = 0.180E-03 @neb Xrms tolerance = 0.120E-03 @neb @neb Step Intrinsic E Mid-Point E Minimum E Maximum E Gmax Grms Xrms Xmax Walltime @neb ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- -------- @neb 1 -75.951572 -75.921109 -75.970632 -75.921109 0.55875 0.01606 0.14221 1.54029 454.9 neb: iteration # 2 2 neb: using fixed point neb: ||,= 1.4288024151277039E-002 2.0524231908197826E-002 neb: running internal beads neb: running bead 2 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.423D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 224009 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1194623 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9719757878 8.39D-02 4.23D-02 22.0 2 -75.9725891613 2.60D-03 1.20D-03 22.2 3 -75.9725898798 9.14D-06 6.45D-06 22.5 Total DFT energy = -75.972589879791 One electron energy = -122.203174616814 Coulomb energy = 44.905453779026 Exchange-Corr. energy = -7.546301191880 Nuclear repulsion energy = 8.871432149877 Numeric. integr. density = 9.999999761318 Total iterative time = 1.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.699117D-01 MO Center= -6.8D-13, 8.9D-02, 1.9D-10, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.686510 1 O s 1 -0.227145 1 O s 2 0.217508 1 O s Vector 3 Occ=2.000000D+00 E=-5.045931D-01 MO Center= 2.3D-14, 1.0D-01, -4.6D-11, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.404768 1 O pz 9 0.339969 1 O pz 10 0.233877 2 H s 12 -0.233877 3 H s 11 0.201887 2 H s 13 -0.201887 3 H s Vector 4 Occ=2.000000D+00 E=-3.109942D-01 MO Center= 1.2D-12, -2.3D-01, 1.5D-10, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.491574 1 O py 6 -0.455472 1 O s 4 0.445955 1 O py Vector 5 Occ=2.000000D+00 E=-2.531322D-01 MO Center= -2.0D-12, -1.2D-01, 1.6D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.624669 1 O px 3 0.529186 1 O px Vector 6 Occ=0.000000D+00 E= 8.903715D-02 MO Center= -3.8D-13, 4.8D-01, -6.8D-10, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.975956 1 O s 11 -0.808372 2 H s 13 -0.808372 3 H s 8 0.447788 1 O py 4 0.254584 1 O py Vector 7 Occ=0.000000D+00 E= 1.835691D-01 MO Center= -2.8D-14, 4.3D-01, 7.3D-10, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.045184 2 H s 13 -1.045184 3 H s 9 -0.743142 1 O pz 5 -0.370120 1 O pz Vector 8 Occ=0.000000D+00 E= 9.470896D-01 MO Center= -8.2D-15, 3.0D-01, -7.2D-07, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.948277 2 H s 12 -0.948278 3 H s 11 -0.789270 2 H s 13 0.789271 3 H s 9 -0.262758 1 O pz 5 -0.249856 1 O pz Vector 9 Occ=0.000000D+00 E= 9.472481D-01 MO Center= -1.4D-12, 4.7D-01, 7.2D-07, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.939733 2 H s 12 0.939732 3 H s 11 -0.580748 2 H s 13 -0.580747 3 H s 4 -0.266287 1 O py 8 -0.166453 1 O py Vector 10 Occ=0.000000D+00 E= 1.442257D+00 MO Center= 3.6D-12, -1.2D-01, 1.6D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.025236 1 O px 7 -0.970019 1 O px Vector 11 Occ=0.000000D+00 E= 1.510661D+00 MO Center= 7.0D-13, -2.6D-01, 1.3D-10, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.135907 1 O py 4 -0.999910 1 O py 10 -0.262149 2 H s 12 -0.262149 3 H s 6 0.170198 1 O s Vector 12 Occ=0.000000D+00 E= 1.667010D+00 MO Center= 7.2D-14, -2.0D-01, 2.0D-10, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.477947 1 O pz 5 -1.031948 1 O pz 11 -0.446013 2 H s 13 0.446013 3 H s 10 -0.249274 2 H s 12 0.249274 3 H s Vector 13 Occ=0.000000D+00 E= 2.724051D+00 MO Center= -7.6D-13, 4.3D-02, 1.5D-10, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.928092 1 O s 2 -1.629620 1 O s 8 0.419472 1 O py 11 -0.355429 2 H s 13 -0.355429 3 H s 10 -0.243081 2 H s 12 -0.243081 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.233389 0.000000 -0.000000 0.018237 -0.000000 2 H -0.000000 0.824710 1.544120 0.000000 -0.009118 0.006918 3 H -0.000000 0.824710 -1.544120 0.000000 -0.009118 -0.006918 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 2 neb: final energy -75.972589879790775 neb: running bead 3 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.423D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 224009 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1194623 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9639732655 6.79D-02 3.43D-02 22.9 2 -75.9644431143 2.48D-03 1.26D-03 23.1 3 -75.9644438326 7.22D-06 4.46D-06 23.4 Total DFT energy = -75.964443832647 One electron energy = -122.267885474468 Coulomb energy = 44.986703051298 Exchange-Corr. energy = -7.549444103589 Nuclear repulsion energy = 8.866182694111 Numeric. integr. density = 9.999998694653 Total iterative time = 0.7s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.558879D-01 MO Center= -2.9D-12, 2.2D-02, 1.0D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.689098 1 O s 1 -0.228522 1 O s 2 0.218828 1 O s Vector 3 Occ=2.000000D+00 E=-5.190355D-01 MO Center= 3.7D-13, 3.1D-02, -1.8D-11, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.400367 1 O pz 9 0.333695 1 O pz 10 0.235181 2 H s 12 -0.235181 3 H s 11 0.190677 2 H s 13 -0.190677 3 H s Vector 4 Occ=2.000000D+00 E=-2.841094D-01 MO Center= 5.3D-12, -2.8D-01, 1.0D-10, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.524761 1 O py 4 0.461675 1 O py 6 -0.411456 1 O s Vector 5 Occ=2.000000D+00 E=-2.456061D-01 MO Center= 2.4D-13, -1.6D-01, 9.2D-11, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.626827 1 O px 3 0.526903 1 O px Vector 6 Occ=0.000000D+00 E= 8.567730D-02 MO Center= -2.0D-13, 3.4D-01, -3.3D-10, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.010116 1 O s 11 -0.809603 2 H s 13 -0.809603 3 H s 8 0.396620 1 O py 4 0.228476 1 O py Vector 7 Occ=0.000000D+00 E= 1.917682D-01 MO Center= -5.3D-13, 3.2D-01, 3.4D-10, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.046680 2 H s 13 -1.046680 3 H s 9 -0.761889 1 O pz 5 -0.365613 1 O pz Vector 8 Occ=0.000000D+00 E= 8.889422D-01 MO Center= -8.0D-13, 3.7D-01, -5.9D-10, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.931025 2 H s 12 0.931025 3 H s 11 -0.604812 2 H s 13 -0.604812 3 H s 4 -0.184067 1 O py 8 -0.167877 1 O py Vector 9 Occ=0.000000D+00 E= 1.007846D+00 MO Center= -9.3D-14, 1.8D-01, 4.4D-10, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.955388 2 H s 12 -0.955388 3 H s 11 -0.738774 2 H s 13 0.738774 3 H s 5 -0.329946 1 O pz 9 -0.253755 1 O pz Vector 10 Occ=0.000000D+00 E= 1.449323D+00 MO Center= -5.9D-13, -1.6D-01, 9.2D-11, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.026412 1 O px 7 -0.968626 1 O px Vector 11 Occ=0.000000D+00 E= 1.491181D+00 MO Center= 3.0D-12, -2.6D-01, 9.9D-11, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.078848 1 O py 4 1.017286 1 O py 10 0.176551 2 H s 12 0.176551 3 H s 6 -0.169510 1 O s Vector 12 Occ=0.000000D+00 E= 1.721378D+00 MO Center= 1.3D-12, -2.7D-01, 1.0D-10, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.583319 1 O pz 5 -1.020590 1 O pz 11 -0.417495 2 H s 13 0.417495 3 H s 10 -0.355588 2 H s 12 0.355588 3 H s Vector 13 Occ=0.000000D+00 E= 2.710503D+00 MO Center= 1.4D-13, -3.4D-02, 8.6D-11, r^2= 7.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.909488 1 O s 2 -1.628882 1 O s 11 -0.372001 2 H s 13 -0.372001 3 H s 8 0.314689 1 O py 10 -0.187039 2 H s 12 -0.187039 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.306404 0.000000 -0.000000 0.040335 -0.000000 2 H -0.000000 0.574954 1.647648 0.000000 -0.020167 0.020290 3 H -0.000000 0.574954 -1.647648 0.000000 -0.020167 -0.020290 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 3 neb: final energy -75.964443832647376 neb: running bead 4 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.423D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 224009 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1194623 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9439905834 1.56D-02 1.09D-02 24.1 2 -75.9440289089 1.19D-04 5.23D-05 24.4 Total DFT energy = -75.944028908907 One electron energy = -122.510824073076 Coulomb energy = 45.189217793856 Exchange-Corr. energy = -7.558812777147 Nuclear repulsion energy = 8.936390147460 Numeric. integr. density = 9.999999477783 Total iterative time = 0.9s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.357191D-01 MO Center= -8.1D-12, -4.5D-04, 9.6D-11, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.688997 1 O s 1 -0.229995 1 O s 2 0.220071 1 O s Vector 3 Occ=2.000000D+00 E=-5.358975D-01 MO Center= 8.3D-13, -6.8D-03, -3.5D-11, r^2= 8.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.396210 1 O pz 9 0.329034 1 O pz 10 0.235529 2 H s 12 -0.235529 3 H s 11 0.176924 2 H s 13 -0.176924 3 H s Vector 4 Occ=2.000000D+00 E=-2.479998D-01 MO Center= 1.4D-11, -2.5D-01, 2.8D-11, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.578308 1 O py 4 0.487950 1 O py 6 -0.311891 1 O s Vector 5 Occ=2.000000D+00 E=-2.333217D-01 MO Center= 1.6D-12, -1.4D-01, 6.2D-11, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.630786 1 O px 3 0.522697 1 O px Vector 6 Occ=0.000000D+00 E= 8.014905D-02 MO Center= -1.7D-12, 2.1D-01, 7.7D-10, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.071980 1 O s 11 -0.806611 2 H s 13 -0.806611 3 H s 8 0.288209 1 O py 4 0.168778 1 O py 10 -0.159233 2 H s 12 -0.159233 3 H s Vector 7 Occ=0.000000D+00 E= 2.057087D-01 MO Center= -1.5D-12, 2.1D-01, -6.4D-10, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.069417 2 H s 13 -1.069417 3 H s 9 -0.787647 1 O pz 5 -0.354107 1 O pz Vector 8 Occ=0.000000D+00 E= 8.214484D-01 MO Center= -2.8D-12, 2.5D-01, -4.1D-10, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.912824 2 H s 12 0.912824 3 H s 11 -0.642547 2 H s 13 -0.642547 3 H s Vector 9 Occ=0.000000D+00 E= 1.103980D+00 MO Center= -1.0D-13, 8.0D-02, 2.9D-10, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.945244 2 H s 12 -0.945244 3 H s 11 -0.677885 2 H s 13 0.677885 3 H s 5 -0.464053 1 O pz 9 -0.202297 1 O pz Vector 10 Occ=0.000000D+00 E= 1.461299D+00 MO Center= -2.0D-12, -1.4D-01, 6.2D-11, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.028560 1 O px 7 -0.966052 1 O px Vector 11 Occ=0.000000D+00 E= 1.477381D+00 MO Center= 7.3D-12, -1.9D-01, 3.2D-12, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.028093 1 O py 8 -1.012897 1 O py Vector 12 Occ=0.000000D+00 E= 1.839850D+00 MO Center= 3.6D-12, -2.6D-01, 1.0D-10, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.781472 1 O pz 5 -0.987649 1 O pz 10 -0.542460 2 H s 12 0.542460 3 H s 11 -0.397832 2 H s 13 0.397832 3 H s Vector 13 Occ=0.000000D+00 E= 2.706038D+00 MO Center= 1.3D-12, -6.1D-02, 2.1D-11, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.896534 1 O s 2 -1.627141 1 O s 11 -0.392745 2 H s 13 -0.392745 3 H s 8 0.183304 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.257721 0.000000 -0.000000 0.057873 -0.000000 2 H -0.000000 0.328897 1.753930 0.000000 -0.028937 0.025972 3 H -0.000000 0.328897 -1.753930 0.000000 -0.028937 -0.025972 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 4 neb: final energy -75.944028908906532 neb: running bead 5 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.423D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 224009 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1194623 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9230244345 5.29D-02 3.40D-02 24.7 2 -75.9231794850 1.24D-03 7.36D-04 24.9 3 -75.9231796039 4.67D-05 3.09D-05 25.1 Total DFT energy = -75.923179603885 One electron energy = -122.801387336881 Coulomb energy = 45.404636018703 Exchange-Corr. energy = -7.568485464703 Nuclear repulsion energy = 9.042057178996 Numeric. integr. density = 10.000000118721 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.163981D-01 MO Center= 3.3D-14, -7.7D-05, 3.1D-12, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.688176 1 O s 1 -0.231488 1 O s 2 0.221304 1 O s Vector 3 Occ=2.000000D+00 E=-5.470444D-01 MO Center= -3.2D-15, -8.2D-03, -3.7D-10, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.394451 1 O pz 9 0.330370 1 O pz 10 0.233588 2 H s 12 -0.233588 3 H s 11 0.165318 2 H s 13 -0.165318 3 H s Vector 4 Occ=2.000000D+00 E=-2.242513D-01 MO Center= -1.1D-13, -1.1D-01, -2.7D-11, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.627013 1 O py 4 0.513644 1 O py Vector 5 Occ=2.000000D+00 E=-2.228322D-01 MO Center= 1.5D-14, -5.5D-02, -5.9D-12, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.634465 1 O px 3 0.518771 1 O px Vector 6 Occ=0.000000D+00 E= 7.852539D-02 MO Center= 1.7D-14, 7.4D-02, 1.1D-09, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.134617 1 O s 11 -0.803387 2 H s 13 -0.803387 3 H s 10 -0.185052 2 H s 12 -0.185052 3 H s Vector 7 Occ=0.000000D+00 E= 2.177650D-01 MO Center= 6.4D-15, 7.8D-02, -6.0D-10, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.096429 2 H s 13 -1.096429 3 H s 9 -0.807997 1 O pz 5 -0.341316 1 O pz Vector 8 Occ=0.000000D+00 E= 7.809398D-01 MO Center= 4.1D-14, 9.4D-02, 2.0D-10, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.896401 2 H s 12 0.896401 3 H s 11 -0.672938 2 H s 13 -0.672938 3 H s Vector 9 Occ=0.000000D+00 E= 1.189067D+00 MO Center= 1.6D-16, 2.2D-02, -2.7D-10, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.911024 2 H s 12 -0.911024 3 H s 11 -0.640005 2 H s 13 0.640005 3 H s 5 -0.586596 1 O pz Vector 10 Occ=0.000000D+00 E= 1.471858D+00 MO Center= 2.6D-15, -5.5D-02, -5.9D-12, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.030545 1 O px 7 -0.963639 1 O px Vector 11 Occ=0.000000D+00 E= 1.473808D+00 MO Center= -4.3D-14, -7.4D-02, -4.3D-12, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.030734 1 O py 8 -0.969653 1 O py Vector 12 Occ=0.000000D+00 E= 1.991669D+00 MO Center= -1.6D-14, -1.2D-01, 8.1D-12, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.995863 1 O pz 5 -0.941659 1 O pz 10 -0.731709 2 H s 12 0.731709 3 H s 11 -0.402369 2 H s 13 0.402369 3 H s Vector 13 Occ=0.000000D+00 E= 2.712460D+00 MO Center= 7.1D-15, -3.0D-02, -2.2D-11, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.895825 1 O s 2 -1.626117 1 O s 11 -0.409542 2 H s 13 -0.409542 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -0.000000 -0.103639 -0.000000 -0.000000 0.029963 -0.000000 2 H 0.000000 0.108956 1.812761 0.000000 -0.014981 0.022346 3 H -0.000000 0.108956 -1.812761 -0.000000 -0.014981 -0.022346 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 5 neb: final energy -75.923179603884904 neb: running bead 6 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.423D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 224009 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1194623 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9230218723 5.28D-02 3.40D-02 25.5 2 -75.9231767894 1.24D-03 7.35D-04 25.7 3 -75.9231769081 4.66D-05 3.09D-05 25.9 Total DFT energy = -75.923176908094 One electron energy = -122.801538825331 Coulomb energy = 45.404715945005 Exchange-Corr. energy = -7.568491320813 Nuclear repulsion energy = 9.042137293045 Numeric. integr. density = 10.000000119072 Total iterative time = 0.7s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.163979D-01 MO Center= -1.1D-11, 5.0D-05, 1.4D-10, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.688175 1 O s 1 -0.231489 1 O s 2 0.221304 1 O s Vector 3 Occ=2.000000D+00 E=-5.470494D-01 MO Center= 8.9D-13, 8.2D-03, -7.8D-10, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.394452 1 O pz 9 0.330369 1 O pz 10 0.233589 2 H s 12 -0.233589 3 H s 11 0.165314 2 H s 13 -0.165314 3 H s Vector 4 Occ=2.000000D+00 E=-2.242496D-01 MO Center= 1.5D-11, 1.1D-01, -7.9D-12, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.627020 1 O py 4 0.513648 1 O py Vector 5 Occ=2.000000D+00 E=-2.228319D-01 MO Center= 4.9D-12, 5.5D-02, 3.7D-11, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.634466 1 O px 3 0.518770 1 O px Vector 6 Occ=0.000000D+00 E= 7.852922D-02 MO Center= -3.5D-12, -7.4D-02, 1.5D-09, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.134638 1 O s 11 -0.803392 2 H s 13 -0.803392 3 H s 10 -0.185053 2 H s 12 -0.185053 3 H s Vector 7 Occ=0.000000D+00 E= 2.177684D-01 MO Center= -1.8D-12, -7.8D-02, -5.1D-10, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.096442 2 H s 13 -1.096442 3 H s 9 -0.808000 1 O pz 5 -0.341312 1 O pz Vector 8 Occ=0.000000D+00 E= 7.809357D-01 MO Center= -4.0D-12, -9.4D-02, -4.5D-11, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.896400 2 H s 12 0.896400 3 H s 11 -0.672935 2 H s 13 -0.672935 3 H s Vector 9 Occ=0.000000D+00 E= 1.189092D+00 MO Center= -4.6D-14, -2.2D-02, -2.5D-10, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.911018 2 H s 12 -0.911018 3 H s 11 -0.639995 2 H s 13 0.639995 3 H s 5 -0.586623 1 O pz Vector 10 Occ=0.000000D+00 E= 1.471858D+00 MO Center= -2.5D-12, 5.5D-02, 3.7D-11, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.030546 1 O px 7 -0.963639 1 O px Vector 11 Occ=0.000000D+00 E= 1.473807D+00 MO Center= 8.1D-12, 7.4D-02, 3.9D-11, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.030734 1 O py 8 -0.969648 1 O py Vector 12 Occ=0.000000D+00 E= 1.991697D+00 MO Center= 4.5D-12, 1.2D-01, -1.4D-11, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.995919 1 O pz 5 -0.941646 1 O pz 10 -0.731750 2 H s 12 0.731750 3 H s 11 -0.402381 2 H s 13 0.402381 3 H s Vector 13 Occ=0.000000D+00 E= 2.712465D+00 MO Center= 2.2D-12, 3.0D-02, 5.6D-11, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.895835 1 O s 2 -1.626118 1 O s 11 -0.409549 2 H s 13 -0.409549 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 0.103543 0.000000 -0.000000 -0.029952 -0.000000 2 H -0.000000 -0.108953 1.812756 0.000000 0.014976 0.022338 3 H -0.000000 -0.108953 -1.812756 0.000000 0.014976 -0.022338 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 6 neb: final energy -75.923176908093780 neb: running bead 7 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.423D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 224011 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1194633 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9439840866 1.57D-02 1.09D-02 26.6 2 -75.9440226259 1.20D-04 5.25D-05 26.8 Total DFT energy = -75.944022625921 One electron energy = -122.511279293309 Coulomb energy = 45.189462106769 Exchange-Corr. energy = -7.558831543635 Nuclear repulsion energy = 8.936626104254 Numeric. integr. density = 9.999999478696 Total iterative time = 0.8s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.357207D-01 MO Center= 5.6D-11, 3.9D-04, 5.5D-11, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.688992 1 O s 1 -0.229995 1 O s 2 0.220072 1 O s Vector 3 Occ=2.000000D+00 E=-5.359123D-01 MO Center= -5.8D-12, 6.7D-03, -2.3D-11, r^2= 8.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.396213 1 O pz 9 0.329029 1 O pz 10 0.235533 2 H s 12 -0.235533 3 H s 11 0.176913 2 H s 13 -0.176913 3 H s Vector 4 Occ=2.000000D+00 E=-2.479912D-01 MO Center= -9.8D-11, 2.5D-01, 4.8D-11, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.578330 1 O py 4 0.487961 1 O py 6 0.311842 1 O s Vector 5 Occ=2.000000D+00 E=-2.333200D-01 MO Center= -1.0D-11, 1.4D-01, 4.3D-11, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.630788 1 O px 3 0.522695 1 O px Vector 6 Occ=0.000000D+00 E= 8.015891D-02 MO Center= 1.2D-11, -2.1D-01, -1.5D-10, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.072040 1 O s 11 -0.806629 2 H s 13 -0.806629 3 H s 8 -0.288157 1 O py 4 -0.168745 1 O py 10 -0.159236 2 H s 12 -0.159236 3 H s Vector 7 Occ=0.000000D+00 E= 2.057201D-01 MO Center= 1.0D-11, -2.1D-01, 1.7D-10, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.069458 2 H s 13 -1.069458 3 H s 9 -0.787658 1 O pz 5 -0.354096 1 O pz Vector 8 Occ=0.000000D+00 E= 8.214377D-01 MO Center= 2.0D-11, -2.5D-01, -1.8D-10, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.912825 2 H s 12 0.912825 3 H s 11 -0.642533 2 H s 13 -0.642533 3 H s Vector 9 Occ=0.000000D+00 E= 1.104041D+00 MO Center= 7.2D-13, -8.0D-02, 1.0D-10, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.945251 2 H s 12 -0.945251 3 H s 11 -0.677844 2 H s 13 0.677844 3 H s 5 -0.464110 1 O pz 9 -0.202324 1 O pz Vector 10 Occ=0.000000D+00 E= 1.461302D+00 MO Center= 1.4D-11, 1.4D-01, 4.3D-11, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.028561 1 O px 7 -0.966050 1 O px Vector 11 Occ=0.000000D+00 E= 1.477377D+00 MO Center= -5.1D-11, 1.9D-01, 4.6D-11, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.028095 1 O py 8 -1.012879 1 O py Vector 12 Occ=0.000000D+00 E= 1.839889D+00 MO Center= -2.5D-11, 2.6D-01, 4.5D-11, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.781589 1 O pz 5 -0.987630 1 O pz 10 -0.542534 2 H s 12 0.542534 3 H s 11 -0.397864 2 H s 13 0.397864 3 H s Vector 13 Occ=0.000000D+00 E= 2.706051D+00 MO Center= -8.9D-12, 6.1D-02, 4.7D-11, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.896568 1 O s 2 -1.627146 1 O s 11 -0.392767 2 H s 13 -0.392767 3 H s 8 -0.183268 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -0.000000 0.257588 0.000000 0.000000 -0.057882 -0.000000 2 H 0.000000 -0.328910 1.753917 -0.000000 0.028941 0.025954 3 H 0.000000 -0.328910 -1.753917 -0.000000 0.028941 -0.025954 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 7 neb: final energy -75.944022625921320 neb: running bead 8 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.423D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 224011 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1194633 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9639726540 6.79D-02 3.43D-02 27.4 2 -75.9644421173 2.48D-03 1.26D-03 27.6 3 -75.9644428352 7.22D-06 4.46D-06 27.8 Total DFT energy = -75.964442835194 One electron energy = -122.267971066436 Coulomb energy = 44.986750237050 Exchange-Corr. energy = -7.549447840443 Nuclear repulsion energy = 8.866225834635 Numeric. integr. density = 9.999998695294 Total iterative time = 0.8s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.558882D-01 MO Center= 6.7D-13, -2.2D-02, 1.3D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.689097 1 O s 1 -0.228522 1 O s 2 0.218828 1 O s Vector 3 Occ=2.000000D+00 E=-5.190387D-01 MO Center= -9.8D-14, -3.1D-02, -3.0D-11, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.400368 1 O pz 9 0.333694 1 O pz 10 0.235182 2 H s 12 -0.235182 3 H s 11 0.190675 2 H s 13 -0.190675 3 H s Vector 4 Occ=2.000000D+00 E=-2.841067D-01 MO Center= -1.5D-12, 2.8D-01, 1.1D-10, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.524765 1 O py 4 0.461678 1 O py 6 0.411451 1 O s Vector 5 Occ=2.000000D+00 E=-2.456056D-01 MO Center= -2.3D-14, 1.6D-01, 1.1D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.626827 1 O px 3 0.526902 1 O px Vector 6 Occ=0.000000D+00 E= 8.567884D-02 MO Center= 6.0D-14, -3.4D-01, -4.2D-10, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.010128 1 O s 11 -0.809607 2 H s 13 -0.809607 3 H s 8 -0.396613 1 O py 4 -0.228471 1 O py Vector 7 Occ=0.000000D+00 E= 1.917708D-01 MO Center= 1.4D-13, -3.2D-01, 4.4D-10, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.046688 2 H s 13 -1.046688 3 H s 9 -0.761892 1 O pz 5 -0.365612 1 O pz Vector 8 Occ=0.000000D+00 E= 8.889396D-01 MO Center= 2.2D-13, -3.7D-01, -7.4D-10, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.931026 2 H s 12 0.931026 3 H s 11 -0.604809 2 H s 13 -0.604809 3 H s 4 0.184059 1 O py 8 0.167882 1 O py Vector 9 Occ=0.000000D+00 E= 1.007856D+00 MO Center= 2.5D-14, -1.8D-01, 5.6D-10, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.955391 2 H s 12 -0.955391 3 H s 11 -0.738763 2 H s 13 0.738763 3 H s 5 -0.329955 1 O pz 9 -0.253767 1 O pz Vector 10 Occ=0.000000D+00 E= 1.449324D+00 MO Center= 2.2D-13, 1.6D-01, 1.1D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.026412 1 O px 7 -0.968625 1 O px Vector 11 Occ=0.000000D+00 E= 1.491179D+00 MO Center= -8.0D-13, 2.6D-01, 1.1D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.078844 1 O py 4 1.017287 1 O py 10 -0.176542 2 H s 12 -0.176542 3 H s 6 0.169514 1 O s Vector 12 Occ=0.000000D+00 E= 1.721384D+00 MO Center= -3.5D-13, 2.7D-01, 1.2D-10, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.583337 1 O pz 5 -1.020589 1 O pz 11 -0.417500 2 H s 13 0.417500 3 H s 10 -0.355598 2 H s 12 0.355598 3 H s Vector 13 Occ=0.000000D+00 E= 2.710505D+00 MO Center= -1.4D-14, 3.4D-02, 1.0D-10, r^2= 7.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.909495 1 O s 2 -1.628884 1 O s 11 -0.372006 2 H s 13 -0.372006 3 H s 8 -0.314681 1 O py 10 -0.187035 2 H s 12 -0.187035 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -0.000000 0.306393 0.000000 0.000000 -0.040340 -0.000000 2 H 0.000000 -0.574942 1.647650 -0.000000 0.020170 0.020287 3 H -0.000000 -0.574942 -1.647650 -0.000000 0.020170 -0.020287 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 8 neb: final energy -75.964442835193580 neb: running bead 9 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.423D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 224011 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1194633 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9718980191 8.13D-02 4.13D-02 28.2 2 -75.9724646693 2.52D-03 1.15D-03 28.4 3 -75.9724653535 9.04D-06 6.47D-06 28.8 Total DFT energy = -75.972465353527 One electron energy = -122.208710264075 Coulomb energy = 44.909383925339 Exchange-Corr. energy = -7.546564903653 Nuclear repulsion energy = 8.873425888861 Numeric. integr. density = 9.999999615267 Total iterative time = 0.7s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.696467D-01 MO Center= -8.0D-12, -8.8D-02, 5.5D-11, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.686537 1 O s 1 -0.227177 1 O s 2 0.217539 1 O s Vector 3 Occ=2.000000D+00 E=-5.051203D-01 MO Center= 1.9D-12, -1.0D-01, 1.8D-11, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.404673 1 O pz 9 0.339713 1 O pz 10 0.233985 2 H s 12 -0.233985 3 H s 11 0.201481 2 H s 13 -0.201481 3 H s Vector 4 Occ=2.000000D+00 E=-3.102766D-01 MO Center= 1.7D-11, 2.3D-01, 1.0D-10, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.492462 1 O py 6 0.454457 1 O s 4 0.446383 1 O py Vector 5 Occ=2.000000D+00 E=-2.529582D-01 MO Center= 5.8D-12, 1.2D-01, 8.7D-11, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.624730 1 O px 3 0.529122 1 O px Vector 6 Occ=0.000000D+00 E= 8.909307D-02 MO Center= 8.7D-12, -4.8D-01, -1.1D-10, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.977279 1 O s 11 -0.808710 2 H s 13 -0.808710 3 H s 8 -0.446520 1 O py 4 -0.253884 1 O py Vector 7 Occ=0.000000D+00 E= 1.838860D-01 MO Center= -2.3D-12, -4.3D-01, 4.8D-11, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.045518 2 H s 13 -1.045518 3 H s 9 -0.743725 1 O pz 5 -0.369969 1 O pz Vector 8 Occ=0.000000D+00 E= 9.459210D-01 MO Center= -1.6D-13, -4.7D-01, -5.3D-09, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.939773 2 H s 12 0.939773 3 H s 11 -0.580984 2 H s 13 -0.580984 3 H s 4 0.263947 1 O py 8 0.167249 1 O py Vector 9 Occ=0.000000D+00 E= 9.487486D-01 MO Center= -6.5D-13, -3.0D-01, 5.3D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.948723 2 H s 12 -0.948723 3 H s 11 -0.787446 2 H s 13 0.787446 3 H s 9 -0.263640 1 O pz 5 -0.251745 1 O pz Vector 10 Occ=0.000000D+00 E= 1.442431D+00 MO Center= -1.1D-11, 1.2D-01, 8.7D-11, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.025269 1 O px 7 -0.969979 1 O px Vector 11 Occ=0.000000D+00 E= 1.509973D+00 MO Center= 1.7D-11, 2.6D-01, 1.1D-10, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.134395 1 O py 4 -1.000518 1 O py 10 0.259619 2 H s 12 0.259619 3 H s 6 -0.170684 1 O s Vector 12 Occ=0.000000D+00 E= 1.668152D+00 MO Center= 5.8D-12, 2.0D-01, 1.1D-10, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.480645 1 O pz 5 -1.031775 1 O pz 11 -0.445658 2 H s 13 0.445658 3 H s 10 -0.251604 2 H s 12 0.251604 3 H s Vector 13 Occ=0.000000D+00 E= 2.723789D+00 MO Center= -8.7D-12, -4.1D-02, 5.6D-11, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.928090 1 O s 2 -1.629722 1 O s 8 -0.416677 1 O py 11 -0.356105 2 H s 13 -0.356105 3 H s 10 -0.241523 2 H s 12 -0.241523 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 0.234279 0.000000 -0.000000 -0.019063 -0.000000 2 H -0.000000 -0.819081 1.546686 0.000000 0.009532 0.007166 3 H -0.000000 -0.819081 -1.546686 0.000000 0.009532 -0.007166 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 9 neb: final energy -75.972465353527070 neb: sum0,sum0_old= 1.0090291539885651E-002 2.0892500667988954E-002 1 T 1.0000000000000002 neb: Path Energy # 2 ---------------------------- neb: 1 -75.970000166349948 neb: 2 -75.972589879790775 neb: 3 -75.964443832647376 neb: 4 -75.944028908906532 neb: 5 -75.923179603884904 neb: 6 -75.923176908093780 neb: 7 -75.944022625921320 neb: 8 -75.964442835193580 neb: 9 -75.972465353527070 neb: 10 -75.970000163962553 XYZ FILE for bead_list:bead_list ------------------------------------------ 3 energy= -75.970000166349948 O 0.000000 -0.022939 0.000000 H 0.000000 0.550469 0.754065 H 0.000000 0.550469 -0.754065 3 energy= -75.972589879790775 O 0.000000 -0.123504 0.000000 H -0.000000 0.436417 0.817113 H -0.000000 0.436417 -0.817113 3 energy= -75.964443832647376 O 0.000000 -0.162142 0.000000 H -0.000000 0.304253 0.871897 H -0.000000 0.304253 -0.871897 3 energy= -75.944028908906532 O 0.000000 -0.136380 0.000000 H -0.000000 0.174045 0.928139 H -0.000000 0.174045 -0.928139 3 energy= -75.923179603884904 O -0.000000 -0.054843 -0.000000 H 0.000000 0.057657 0.959272 H -0.000000 0.057657 -0.959272 3 energy= -75.923176908093780 O 0.000000 0.054793 0.000000 H -0.000000 -0.057656 0.959269 H -0.000000 -0.057656 -0.959269 3 energy= -75.944022625921320 O -0.000000 0.136309 0.000000 H 0.000000 -0.174052 0.928133 H 0.000000 -0.174052 -0.928133 3 energy= -75.964442835193580 O -0.000000 0.162136 0.000000 H 0.000000 -0.304246 0.871898 H -0.000000 -0.304246 -0.871898 3 energy= -75.972465353527070 O 0.000000 0.123975 0.000000 H -0.000000 -0.433439 0.818471 H -0.000000 -0.433439 -0.818471 3 energy= -75.970000163962553 O 0.000000 0.022939 0.000000 H 0.000000 -0.550469 0.754065 H 0.000000 -0.550469 -0.754065 neb: imax,Gmax= 20 3.8929521630866631E-002 NEB Method algorithm = 0 maxiter = 10 nbeads = 10 nhist = 5 natoms = 3 stepsize = 0.100E+01 trust = 0.100E+00 kbeads = 0.100E+00 Gmax tolerance = 0.450E-03 Grms tolerance = 0.300E-03 Xmax tolerance = 0.180E-03 Xrms tolerance = 0.120E-03 Step Intrinsic E Mid-Point E Minimum E Maximum E Gmax Grms Xrms Xmax Walltime ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- -------- @neb 2 -75.953755 -75.923180 -75.972590 -75.923177 0.38930 0.01116 0.01588 0.45644 624.4 neb: iteration # 3 3 neb: using fixed point neb: ||,= 3.3056556934329163E-002 3.2719757206755809E-002 neb: running internal beads neb: running bead 2 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.423D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 224011 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1194633 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9716111795 1.16D-01 5.56D-02 29.1 2 -75.9728599787 3.67D-03 1.80D-03 29.3 3 -75.9728612522 1.22D-05 6.92D-06 29.6 Total DFT energy = -75.972861252226 One electron energy = -121.697666722238 Coulomb energy = 44.636073039137 Exchange-Corr. energy = -7.523501376994 Nuclear repulsion energy = 8.612233807869 Numeric. integr. density = 10.000000310848 Total iterative time = 0.6s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.642992D-01 MO Center= -2.6D-12, 5.0D-02, 3.2D-10, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.692870 1 O s 1 -0.227622 1 O s 2 0.218031 1 O s Vector 3 Occ=2.000000D+00 E=-4.863672D-01 MO Center= 4.5D-13, 8.0D-02, -2.9D-11, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.403390 1 O pz 9 0.348979 1 O pz 10 0.226852 2 H s 12 -0.226852 3 H s 11 0.215478 2 H s 13 -0.215478 3 H s Vector 4 Occ=2.000000D+00 E=-3.235391D-01 MO Center= 5.2D-12, -2.4D-01, 2.8D-10, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.473598 1 O py 6 -0.467552 1 O s 4 0.436250 1 O py Vector 5 Occ=2.000000D+00 E=-2.551379D-01 MO Center= -1.1D-14, -1.7D-01, 3.1D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.622705 1 O px 3 0.531260 1 O px Vector 6 Occ=0.000000D+00 E= 7.826708D-02 MO Center= 7.8D-14, 4.8D-01, -1.1D-09, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.913074 1 O s 11 -0.781939 2 H s 13 -0.781939 3 H s 8 0.474997 1 O py 4 0.275379 1 O py Vector 7 Occ=0.000000D+00 E= 1.668694D-01 MO Center= -4.5D-13, 4.1D-01, 1.1D-09, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.996761 2 H s 13 -0.996761 3 H s 9 -0.724812 1 O pz 5 -0.377906 1 O pz Vector 8 Occ=0.000000D+00 E= 9.114471D-01 MO Center= -2.7D-13, 3.4D-01, -4.8D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.930589 2 H s 12 -0.930589 3 H s 11 -0.851274 2 H s 13 0.851274 3 H s 5 -0.222805 1 O pz 9 -0.178972 1 O pz Vector 9 Occ=0.000000D+00 E= 9.442498D-01 MO Center= -3.3D-13, 4.7D-01, 4.4D-09, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.922987 2 H s 12 0.922987 3 H s 11 -0.603717 2 H s 13 -0.603717 3 H s 4 -0.299695 1 O py Vector 10 Occ=0.000000D+00 E= 1.439101D+00 MO Center= -2.5D-13, -1.7D-01, 3.1D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024163 1 O px 7 -0.971280 1 O px Vector 11 Occ=0.000000D+00 E= 1.527969D+00 MO Center= 3.2D-12, -3.2D-01, 2.7D-10, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.149027 1 O py 4 -0.989449 1 O py 10 -0.303382 2 H s 12 -0.303382 3 H s Vector 12 Occ=0.000000D+00 E= 1.650967D+00 MO Center= 1.3D-12, -2.4D-01, 3.8D-10, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.415878 1 O pz 5 -1.032048 1 O pz 11 -0.408998 2 H s 13 0.408998 3 H s 10 -0.229053 2 H s 12 0.229053 3 H s Vector 13 Occ=0.000000D+00 E= 2.710370D+00 MO Center= -2.3D-13, 1.5D-02, 2.6D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.877694 1 O s 2 -1.618270 1 O s 8 0.451621 1 O py 11 -0.327564 2 H s 13 -0.327564 3 H s 10 -0.259195 2 H s 12 -0.259195 3 H s 4 -0.154185 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.316507 0.000000 -0.000000 -0.015805 -0.000000 2 H -0.000000 0.849842 1.538551 0.000000 0.007903 0.018656 3 H -0.000000 0.849842 -1.538551 0.000000 0.007903 -0.018656 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 2 neb: final energy -75.972861252225584 neb: running bead 3 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.423D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 224011 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1194633 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9672478497 1.14D-01 5.07D-02 30.4 2 -75.9686668662 4.34D-03 2.37D-03 30.7 3 -75.9686686344 1.66D-05 9.46D-06 30.9 Total DFT energy = -75.968668634415 One electron energy = -121.834661324250 Coulomb energy = 44.744551815079 Exchange-Corr. energy = -7.530321830163 Nuclear repulsion energy = 8.651762704919 Numeric. integr. density = 9.999997070408 Total iterative time = 1.2s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.548944D-01 MO Center= -2.8D-11, -3.9D-02, 3.3D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.694080 1 O s 1 -0.228601 1 O s 2 0.218931 1 O s Vector 3 Occ=2.000000D+00 E=-5.020095D-01 MO Center= 4.2D-12, -1.7D-02, -8.4D-11, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.399442 1 O pz 9 0.341267 1 O pz 10 0.229944 2 H s 12 -0.229944 3 H s 11 0.203150 2 H s 13 -0.203150 3 H s Vector 4 Occ=2.000000D+00 E=-2.995361D-01 MO Center= 5.4D-11, -3.3D-01, 2.4D-10, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.501806 1 O py 4 0.450085 1 O py 6 -0.437082 1 O s Vector 5 Occ=2.000000D+00 E=-2.489960D-01 MO Center= 2.5D-13, -2.4D-01, 2.6D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.624673 1 O px 3 0.529182 1 O px Vector 6 Occ=0.000000D+00 E= 7.816215D-02 MO Center= -6.0D-13, 3.3D-01, -1.2D-09, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.950667 1 O s 11 -0.790122 2 H s 13 -0.790122 3 H s 8 0.434391 1 O py 4 0.253298 1 O py Vector 7 Occ=0.000000D+00 E= 1.771720D-01 MO Center= -5.0D-12, 2.8D-01, 1.3D-09, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.005297 2 H s 13 -1.005297 3 H s 9 -0.745034 1 O pz 5 -0.374512 1 O pz Vector 8 Occ=0.000000D+00 E= 9.034573D-01 MO Center= -5.7D-12, 3.5D-01, -3.7D-09, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.924032 2 H s 12 0.924032 3 H s 11 -0.616507 2 H s 13 -0.616507 3 H s 4 -0.227350 1 O py Vector 9 Occ=0.000000D+00 E= 9.584039D-01 MO Center= -2.0D-12, 1.9D-01, 3.2D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.940071 2 H s 12 -0.940071 3 H s 11 -0.796338 2 H s 13 0.796338 3 H s 5 -0.284178 1 O pz 9 -0.194455 1 O pz Vector 10 Occ=0.000000D+00 E= 1.445047D+00 MO Center= -3.7D-12, -2.4D-01, 2.6D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.025238 1 O px 7 -0.970016 1 O px Vector 11 Occ=0.000000D+00 E= 1.504711D+00 MO Center= 3.2D-11, -3.5D-01, 2.4D-10, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.104024 1 O py 4 1.008349 1 O py 10 0.226029 2 H s 12 0.226029 3 H s Vector 12 Occ=0.000000D+00 E= 1.692110D+00 MO Center= 1.4D-11, -3.3D-01, 2.7D-10, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.496695 1 O pz 5 -1.026287 1 O pz 11 -0.392027 2 H s 13 0.392027 3 H s 10 -0.305444 2 H s 12 0.305444 3 H s Vector 13 Occ=0.000000D+00 E= 2.701603D+00 MO Center= 2.3D-13, -8.5D-02, 2.6D-10, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.876471 1 O s 2 -1.621628 1 O s 8 0.362659 1 O py 11 -0.347829 2 H s 13 -0.347829 3 H s 10 -0.210658 2 H s 12 -0.210658 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.444970 0.000000 -0.000000 0.011587 -0.000000 2 H -0.000000 0.563727 1.630501 0.000000 -0.005793 0.029650 3 H -0.000000 0.563727 -1.630501 0.000000 -0.005793 -0.029650 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 3 neb: final energy -75.968668634415252 neb: running bead 4 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.423D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 224011 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1194633 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9489466516 5.08D-02 3.22D-02 31.4 2 -75.9492218081 5.12D-04 2.12D-04 31.7 3 -75.9492218260 2.28D-05 1.33D-05 31.9 Total DFT energy = -75.949221826028 One electron energy = -122.609526604549 Coulomb energy = 45.216937182209 Exchange-Corr. energy = -7.563491942111 Nuclear repulsion energy = 9.006859538423 Numeric. integr. density = 9.999999862487 Total iterative time = 0.8s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.438766D-01 MO Center= -9.6D-11, -4.1D-02, 3.7D-10, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.686960 1 O s 1 -0.229533 1 O s 2 0.219758 1 O s Vector 3 Occ=2.000000D+00 E=-5.372028D-01 MO Center= 1.0D-11, -4.6D-02, -6.4D-10, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.398673 1 O pz 9 0.327587 1 O pz 10 0.237441 2 H s 12 -0.237441 3 H s 11 0.176777 2 H s 13 -0.176777 3 H s Vector 4 Occ=2.000000D+00 E=-2.557421D-01 MO Center= 1.7D-10, -3.1D-01, -5.2D-11, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.567994 1 O py 4 0.482881 1 O py 6 -0.336346 1 O s Vector 5 Occ=2.000000D+00 E=-2.369294D-01 MO Center= 1.6D-11, -1.9D-01, 1.5D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.630128 1 O px 3 0.523398 1 O px Vector 6 Occ=0.000000D+00 E= 8.599272D-02 MO Center= -1.6D-11, 1.9D-01, 6.2D-10, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.074848 1 O s 11 -0.816134 2 H s 13 -0.816134 3 H s 8 0.312634 1 O py 4 0.180908 1 O py Vector 7 Occ=0.000000D+00 E= 2.058726D-01 MO Center= -1.8D-11, 1.9D-01, 2.7D-10, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.077890 2 H s 13 -1.077890 3 H s 9 -0.783657 1 O pz 5 -0.353944 1 O pz Vector 8 Occ=0.000000D+00 E= 8.377938D-01 MO Center= -3.4D-11, 2.3D-01, -5.2D-10, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.920683 2 H s 12 0.920683 3 H s 11 -0.622886 2 H s 13 -0.622886 3 H s 8 -0.155636 1 O py Vector 9 Occ=0.000000D+00 E= 1.095809D+00 MO Center= -8.3D-13, 4.6D-02, 3.4D-11, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.956887 2 H s 12 -0.956887 3 H s 11 -0.677493 2 H s 13 0.677493 3 H s 5 -0.438396 1 O pz 9 -0.243350 1 O pz Vector 10 Occ=0.000000D+00 E= 1.458292D+00 MO Center= -2.7D-11, -1.9D-01, 1.5D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.028203 1 O px 7 -0.966481 1 O px Vector 11 Occ=0.000000D+00 E= 1.478136D+00 MO Center= 9.4D-11, -2.5D-01, 1.7D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.026955 1 O py 8 -1.025489 1 O py 6 -0.157897 1 O s Vector 12 Occ=0.000000D+00 E= 1.806884D+00 MO Center= 4.3D-11, -3.2D-01, 1.3D-10, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.753172 1 O pz 5 -0.995099 1 O pz 10 -0.501330 2 H s 12 0.501330 3 H s 11 -0.416053 2 H s 13 0.416053 3 H s Vector 13 Occ=0.000000D+00 E= 2.711148D+00 MO Center= 1.3D-11, -1.0D-01, 1.7D-10, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.914234 1 O s 2 -1.630281 1 O s 11 -0.395399 2 H s 13 -0.395399 3 H s 8 0.211790 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.357409 0.000000 -0.000000 0.061814 -0.000000 2 H -0.000000 0.289628 1.717934 0.000000 -0.030907 0.017753 3 H -0.000000 0.289628 -1.717934 0.000000 -0.030907 -0.017753 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 4 neb: final energy -75.949221826027994 neb: running bead 5 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.423D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 224011 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1194633 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9236079896 1.20D-01 7.89D-02 33.2 2 -75.9243908629 2.67D-03 1.58D-03 33.4 3 -75.9243914128 5.75D-06 3.94D-06 33.7 Total DFT energy = -75.924391412844 One electron energy = -123.356336781010 Coulomb energy = 45.649532640216 Exchange-Corr. energy = -7.592279360094 Nuclear repulsion energy = 9.374692088043 Numeric. integr. density = 10.000000519374 Total iterative time = 1.6s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.327567D-01 MO Center= -2.6D-12, -1.2D-02, 9.6D-10, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.680939 1 O s 1 -0.231403 1 O s 2 0.221854 1 O s Vector 3 Occ=2.000000D+00 E=-5.652337D-01 MO Center= 2.2D-13, -2.3D-02, -4.2D-10, r^2= 8.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.402328 1 O pz 9 0.322739 1 O pz 10 0.239627 2 H s 12 -0.239627 3 H s 11 0.154851 2 H s 13 -0.154851 3 H s Vector 4 Occ=2.000000D+00 E=-2.312839D-01 MO Center= 3.8D-12, -1.4D-01, 3.7D-10, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.625902 1 O py 4 0.513125 1 O py Vector 5 Occ=2.000000D+00 E=-2.295074D-01 MO Center= 1.1D-12, -7.3D-02, 3.6D-10, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.634411 1 O px 3 0.518829 1 O px Vector 6 Occ=0.000000D+00 E= 9.795154D-02 MO Center= -7.7D-13, 6.8D-02, -4.2D-09, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.189648 1 O s 11 -0.835355 2 H s 13 -0.835355 3 H s 10 -0.170022 2 H s 12 -0.170022 3 H s Vector 7 Occ=0.000000D+00 E= 2.255959D-01 MO Center= -4.9D-13, 7.5D-02, 4.8D-09, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.141744 2 H s 13 -1.141744 3 H s 9 -0.808052 1 O pz 5 -0.331028 1 O pz Vector 8 Occ=0.000000D+00 E= 7.891298D-01 MO Center= -1.2D-12, 9.1D-02, -3.0D-09, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.906977 2 H s 12 0.906977 3 H s 11 -0.628776 2 H s 13 -0.628776 3 H s Vector 9 Occ=0.000000D+00 E= 1.251944D+00 MO Center= 1.7D-14, 5.1D-03, 1.9D-09, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.924278 2 H s 12 -0.924278 3 H s 5 -0.625785 1 O pz 11 -0.615105 2 H s 13 0.615105 3 H s Vector 10 Occ=0.000000D+00 E= 1.467609D+00 MO Center= -9.8D-13, -7.3D-02, 3.6D-10, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.030516 1 O px 7 -0.963675 1 O px Vector 11 Occ=0.000000D+00 E= 1.469812D+00 MO Center= 2.4D-12, -9.8D-02, 3.7D-10, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.030765 1 O py 8 -0.971133 1 O py Vector 12 Occ=0.000000D+00 E= 1.978318D+00 MO Center= 1.2D-12, -1.6D-01, -4.9D-11, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 2.093455 1 O pz 5 -0.914624 1 O pz 10 -0.776858 2 H s 12 0.776858 3 H s 11 -0.453245 2 H s 13 0.453245 3 H s Vector 13 Occ=0.000000D+00 E= 2.728657D+00 MO Center= 6.7D-13, -4.5D-02, 6.7D-10, r^2= 8.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.951182 1 O s 2 -1.635313 1 O s 11 -0.434948 2 H s 13 -0.434948 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.138709 0.000000 -0.000000 0.040442 0.000000 2 H -0.000000 0.090650 1.745512 0.000000 -0.020221 -0.014439 3 H -0.000000 0.090650 -1.745512 0.000000 -0.020221 0.014439 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 5 neb: final energy -75.924391412844344 neb: running bead 6 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.423D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 224011 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1194633 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9236046984 1.20D-01 7.88D-02 34.2 2 -75.9243869393 2.66D-03 1.58D-03 34.4 3 -75.9243874889 5.74D-06 3.94D-06 34.7 Total DFT energy = -75.924387488867 One electron energy = -123.356267686061 Coulomb energy = 45.649516019541 Exchange-Corr. energy = -7.592275577011 Nuclear repulsion energy = 9.374639754665 Numeric. integr. density = 10.000000518751 Total iterative time = 0.9s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.327492D-01 MO Center= -1.5D-10, 1.2D-02, 1.3D-09, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.680941 1 O s 1 -0.231403 1 O s 2 0.221855 1 O s Vector 3 Occ=2.000000D+00 E=-5.652320D-01 MO Center= 1.3D-11, 2.3D-02, -5.1D-10, r^2= 8.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.402327 1 O pz 9 0.322741 1 O pz 10 0.239625 2 H s 12 -0.239625 3 H s 11 0.154850 2 H s 13 -0.154850 3 H s Vector 4 Occ=2.000000D+00 E=-2.312790D-01 MO Center= 2.1D-10, 1.4D-01, 5.1D-10, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.625911 1 O py 4 0.513130 1 O py Vector 5 Occ=2.000000D+00 E=-2.295044D-01 MO Center= 8.3D-11, 7.3D-02, 5.0D-10, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.634411 1 O px 3 0.518829 1 O px Vector 6 Occ=0.000000D+00 E= 9.794758D-02 MO Center= -4.3D-11, -6.8D-02, -6.0D-09, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.189648 1 O s 11 -0.835347 2 H s 13 -0.835347 3 H s 10 -0.170031 2 H s 12 -0.170031 3 H s Vector 7 Occ=0.000000D+00 E= 2.255961D-01 MO Center= -2.8D-11, -7.5D-02, 6.7D-09, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.141738 2 H s 13 -1.141738 3 H s 9 -0.808056 1 O pz 5 -0.331027 1 O pz Vector 8 Occ=0.000000D+00 E= 7.891192D-01 MO Center= -6.8D-11, -9.1D-02, -4.1D-09, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.906970 2 H s 12 0.906970 3 H s 11 -0.628793 2 H s 13 -0.628793 3 H s Vector 9 Occ=0.000000D+00 E= 1.251949D+00 MO Center= 1.0D-12, -5.1D-03, 2.6D-09, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.924260 2 H s 12 -0.924260 3 H s 5 -0.625806 1 O pz 11 -0.615108 2 H s 13 0.615108 3 H s Vector 10 Occ=0.000000D+00 E= 1.467611D+00 MO Center= -5.6D-11, 7.3D-02, 5.0D-10, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.030516 1 O px 7 -0.963675 1 O px Vector 11 Occ=0.000000D+00 E= 1.469813D+00 MO Center= 1.4D-10, 9.8D-02, 5.1D-10, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.030765 1 O py 8 -0.971125 1 O py Vector 12 Occ=0.000000D+00 E= 1.978363D+00 MO Center= 6.8D-11, 1.6D-01, -7.5D-11, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 2.093489 1 O pz 5 -0.914615 1 O pz 10 -0.776899 2 H s 12 0.776899 3 H s 11 -0.453234 2 H s 13 0.453234 3 H s Vector 13 Occ=0.000000D+00 E= 2.728655D+00 MO Center= 2.6D-11, 4.5D-02, 9.2D-10, r^2= 8.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.951169 1 O s 2 -1.635311 1 O s 11 -0.434945 2 H s 13 -0.434945 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 0.138595 0.000000 -0.000000 -0.040421 0.000000 2 H -0.000000 -0.090649 1.745536 0.000000 0.020211 -0.014433 3 H -0.000000 -0.090649 -1.745536 0.000000 0.020211 0.014433 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 6 neb: final energy -75.924387488866572 neb: running bead 7 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.423D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 224011 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1194633 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9489402924 5.07D-02 3.22D-02 35.1 2 -75.9492158223 5.13D-04 2.13D-04 35.4 3 -75.9492158403 2.28D-05 1.32D-05 35.6 Total DFT energy = -75.949215840348 One electron energy = -122.609208422198 Coulomb energy = 45.216807817232 Exchange-Corr. energy = -7.563477728630 Nuclear repulsion energy = 9.006662493248 Numeric. integr. density = 9.999999861297 Total iterative time = 0.7s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.438624D-01 MO Center= 6.7D-10, 4.1D-02, 3.9D-10, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.686965 1 O s 1 -0.229534 1 O s 2 0.219758 1 O s Vector 3 Occ=2.000000D+00 E=-5.371960D-01 MO Center= -7.2D-11, 4.6D-02, -7.0D-10, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.398668 1 O pz 9 0.327591 1 O pz 10 0.237436 2 H s 12 -0.237436 3 H s 11 0.176780 2 H s 13 -0.176780 3 H s Vector 4 Occ=2.000000D+00 E=-2.557321D-01 MO Center= -1.2D-09, 3.1D-01, -4.5D-11, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.568004 1 O py 4 0.482885 1 O py 6 0.336322 1 O s Vector 5 Occ=2.000000D+00 E=-2.369241D-01 MO Center= -1.1D-10, 1.9D-01, 1.6D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.630128 1 O px 3 0.523397 1 O px Vector 6 Occ=0.000000D+00 E= 8.598005D-02 MO Center= 1.1D-10, -1.9D-01, 4.7D-10, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.074823 1 O s 11 -0.816112 2 H s 13 -0.816112 3 H s 8 -0.312612 1 O py 4 -0.180900 1 O py Vector 7 Occ=0.000000D+00 E= 2.058685D-01 MO Center= 1.3D-10, -1.9D-01, 4.9D-10, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.077861 2 H s 13 -1.077861 3 H s 9 -0.783660 1 O pz 5 -0.353947 1 O pz Vector 8 Occ=0.000000D+00 E= 8.377681D-01 MO Center= 2.4D-10, -2.3D-01, -5.8D-10, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.920669 2 H s 12 0.920669 3 H s 11 -0.622924 2 H s 13 -0.622924 3 H s 8 0.155597 1 O py Vector 9 Occ=0.000000D+00 E= 1.095804D+00 MO Center= 5.8D-12, -4.6D-02, 5.6D-11, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.956865 2 H s 12 -0.956865 3 H s 11 -0.677508 2 H s 13 0.677508 3 H s 5 -0.438423 1 O pz 9 -0.243269 1 O pz Vector 10 Occ=0.000000D+00 E= 1.458296D+00 MO Center= 1.9D-10, 1.9D-01, 1.6D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.028203 1 O px 7 -0.966481 1 O px Vector 11 Occ=0.000000D+00 E= 1.478136D+00 MO Center= -6.6D-10, 2.5D-01, 2.2D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.026956 1 O py 8 -1.025473 1 O py 6 0.157874 1 O s Vector 12 Occ=0.000000D+00 E= 1.806926D+00 MO Center= -3.0D-10, 3.2D-01, 7.0D-11, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.753185 1 O pz 5 -0.995092 1 O pz 10 -0.501379 2 H s 12 0.501379 3 H s 11 -0.416010 2 H s 13 0.416010 3 H s Vector 13 Occ=0.000000D+00 E= 2.711135D+00 MO Center= -8.9D-11, 1.0D-01, 2.1D-10, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.914192 1 O s 2 -1.630274 1 O s 11 -0.395387 2 H s 13 -0.395387 3 H s 8 -0.211754 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -0.000000 0.357330 0.000000 0.000000 -0.061803 -0.000000 2 H 0.000000 -0.289648 1.717999 -0.000000 0.030902 0.017773 3 H 0.000000 -0.289648 -1.717999 -0.000000 0.030902 -0.017773 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 7 neb: final energy -75.949215840348245 neb: running bead 8 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.423D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 224011 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1592790 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9672198153 1.12D-01 5.02D-02 36.5 2 -75.9686036126 4.27D-03 2.32D-03 36.8 3 -75.9686053387 1.63D-05 9.36D-06 37.0 Total DFT energy = -75.968605338695 One electron energy = -121.838613200240 Coulomb energy = 44.746981057816 Exchange-Corr. energy = -7.530500505624 Nuclear repulsion energy = 8.653527309352 Numeric. integr. density = 9.999997060573 Total iterative time = 1.3s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.548413D-01 MO Center= 1.5D-11, 3.9D-02, 2.9D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.694049 1 O s 1 -0.228605 1 O s 2 0.218934 1 O s Vector 3 Occ=2.000000D+00 E=-5.022213D-01 MO Center= -2.4D-12, 1.7D-02, 1.2D-11, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.399423 1 O pz 9 0.341171 1 O pz 10 0.229998 2 H s 12 -0.229998 3 H s 11 0.202989 2 H s 13 -0.202989 3 H s Vector 4 Occ=2.000000D+00 E=-2.992722D-01 MO Center= -3.1D-11, 3.3D-01, 2.9D-10, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.502148 1 O py 4 0.450256 1 O py 6 0.436714 1 O s Vector 5 Occ=2.000000D+00 E=-2.489298D-01 MO Center= -3.7D-13, 2.4D-01, 2.5D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.624702 1 O px 3 0.529151 1 O px Vector 6 Occ=0.000000D+00 E= 7.820570D-02 MO Center= 3.7D-13, -3.2D-01, -1.3D-09, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.951320 1 O s 11 -0.790297 2 H s 13 -0.790297 3 H s 8 -0.433858 1 O py 4 -0.252977 1 O py Vector 7 Occ=0.000000D+00 E= 1.773460D-01 MO Center= 2.8D-12, -2.8D-01, 1.3D-09, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.005667 2 H s 13 -1.005667 3 H s 9 -0.745287 1 O pz 5 -0.374427 1 O pz Vector 8 Occ=0.000000D+00 E= 9.031001D-01 MO Center= 3.5D-12, -3.5D-01, -3.7D-09, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.924078 2 H s 12 0.924078 3 H s 11 -0.616526 2 H s 13 -0.616526 3 H s 4 0.226606 1 O py Vector 9 Occ=0.000000D+00 E= 9.590339D-01 MO Center= 1.1D-12, -1.8D-01, 3.3D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.940218 2 H s 12 -0.940218 3 H s 11 -0.795605 2 H s 13 0.795605 3 H s 5 -0.284900 1 O pz 9 -0.194931 1 O pz Vector 10 Occ=0.000000D+00 E= 1.445118D+00 MO Center= 2.5D-12, 2.4D-01, 2.5D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.025254 1 O px 7 -0.969997 1 O px Vector 11 Occ=0.000000D+00 E= 1.504480D+00 MO Center= -1.8D-11, 3.5D-01, 2.4D-10, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.103575 1 O py 4 1.008516 1 O py 10 -0.225215 2 H s 12 -0.225215 3 H s Vector 12 Occ=0.000000D+00 E= 1.692610D+00 MO Center= -7.8D-12, 3.3D-01, 2.7D-10, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.497824 1 O pz 5 -1.026206 1 O pz 11 -0.392101 2 H s 13 0.392101 3 H s 10 -0.306298 2 H s 12 0.306298 3 H s Vector 13 Occ=0.000000D+00 E= 2.701620D+00 MO Center= -2.3D-13, 8.6D-02, 2.5D-10, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.876695 1 O s 2 -1.621698 1 O s 8 -0.361778 1 O py 11 -0.348115 2 H s 13 -0.348115 3 H s 10 -0.210207 2 H s 12 -0.210207 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -0.000000 0.444654 0.000000 0.000000 -0.011968 0.000000 2 H 0.000000 -0.562110 1.631185 -0.000000 0.005984 0.029654 3 H 0.000000 -0.562110 -1.631185 -0.000000 0.005984 -0.029654 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 8 neb: final energy -75.968605338694601 neb: running bead 9 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.423D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 224011 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1194633 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9716608346 1.12D-01 5.40D-02 37.7 2 -75.9728253581 3.54D-03 1.70D-03 37.8 3 -75.9728265585 1.18D-05 6.94D-06 38.1 Total DFT energy = -75.972826558517 One electron energy = -121.715702687738 Coulomb energy = 44.647204876545 Exchange-Corr. energy = -7.524358525521 Nuclear repulsion energy = 8.620029778197 Numeric. integr. density = 10.000000211412 Total iterative time = 0.9s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.640165D-01 MO Center= -8.3D-12, -4.8D-02, 4.7D-10, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.692809 1 O s 1 -0.227658 1 O s 2 0.218060 1 O s Vector 3 Occ=2.000000D+00 E=-4.875743D-01 MO Center= 2.4D-11, -7.7D-02, -1.1D-10, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.403211 1 O pz 9 0.348358 1 O pz 10 0.227200 2 H s 12 -0.227200 3 H s 11 0.214521 2 H s 13 -0.214521 3 H s Vector 4 Occ=2.000000D+00 E=-3.221359D-01 MO Center= 4.2D-10, 2.5D-01, 3.1D-10, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.475279 1 O py 6 0.466058 1 O s 4 0.437108 1 O py Vector 5 Occ=2.000000D+00 E=-2.548228D-01 MO Center= -3.0D-10, 1.7D-01, 3.7D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.622837 1 O px 3 0.531120 1 O px Vector 6 Occ=0.000000D+00 E= 7.859598D-02 MO Center= 3.6D-11, -4.7D-01, -1.8D-09, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.916336 1 O s 11 -0.783114 2 H s 13 -0.783114 3 H s 8 -0.472694 1 O py 4 -0.273957 1 O py Vector 7 Occ=0.000000D+00 E= 1.677577D-01 MO Center= -2.4D-11, -4.0D-01, 2.0D-09, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.998122 2 H s 13 -0.998122 3 H s 9 -0.726260 1 O pz 5 -0.377636 1 O pz Vector 8 Occ=0.000000D+00 E= 9.141958D-01 MO Center= -1.4D-11, -3.4D-01, -9.4D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.931504 2 H s 12 -0.931504 3 H s 11 -0.847178 2 H s 13 0.847178 3 H s 5 -0.226013 1 O pz 9 -0.181946 1 O pz Vector 9 Occ=0.000000D+00 E= 9.426139D-01 MO Center= -2.9D-11, -4.7D-01, 8.7D-09, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.923608 2 H s 12 0.923608 3 H s 11 -0.603636 2 H s 13 -0.603636 3 H s 4 0.295565 1 O py Vector 10 Occ=0.000000D+00 E= 1.439432D+00 MO Center= -3.1D-11, 1.7D-01, 3.7D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024235 1 O px 7 -0.971196 1 O px Vector 11 Occ=0.000000D+00 E= 1.526306D+00 MO Center= 1.7D-10, 3.2D-01, 2.7D-10, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.146750 1 O py 4 -0.990724 1 O py 10 0.298793 2 H s 12 0.298793 3 H s Vector 12 Occ=0.000000D+00 E= 1.652970D+00 MO Center= 7.3D-11, 2.4D-01, 4.6D-10, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.420639 1 O pz 5 -1.031889 1 O pz 11 -0.409014 2 H s 13 0.409014 3 H s 10 -0.232654 2 H s 12 0.232654 3 H s Vector 13 Occ=0.000000D+00 E= 2.710313D+00 MO Center= 1.6D-11, -1.2D-02, 3.5D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.879008 1 O s 2 -1.618786 1 O s 8 -0.446771 1 O py 11 -0.329264 2 H s 13 -0.329264 3 H s 10 -0.256517 2 H s 12 -0.256517 3 H s 4 0.152071 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 0.319094 0.000000 -0.000000 0.013741 0.000000 2 H -0.000000 -0.837636 1.543242 0.000000 -0.006870 0.019029 3 H -0.000000 -0.837636 -1.543242 0.000000 -0.006870 -0.019029 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 9 neb: final energy -75.972826558517468 neb: sum0,sum0_old= 7.4765827271862295E-003 1.0090291539885651E-002 1 T 1.0000000000000002 neb: Path Energy # 3 ---------------------------- neb: 1 -75.970000166349948 neb: 2 -75.972861252225584 neb: 3 -75.968668634415252 neb: 4 -75.949221826027994 neb: 5 -75.924391412844344 neb: 6 -75.924387488866572 neb: 7 -75.949215840348245 neb: 8 -75.968605338694601 neb: 9 -75.972826558517468 neb: 10 -75.970000163962553 XYZ FILE for bead_list:bead_list ------------------------------------------ 3 energy= -75.970000166349948 O 0.000000 -0.022939 0.000000 H 0.000000 0.550469 0.754065 H 0.000000 0.550469 -0.754065 3 energy= -75.972861252225584 O 0.000000 -0.167488 0.000000 H -0.000000 0.449717 0.814166 H -0.000000 0.449717 -0.814166 3 energy= -75.968668634415252 O 0.000000 -0.235468 0.000000 H -0.000000 0.298311 0.862824 H -0.000000 0.298311 -0.862824 3 energy= -75.949221826027994 O 0.000000 -0.189133 0.000000 H -0.000000 0.153265 0.909091 H -0.000000 0.153265 -0.909091 3 energy= -75.924391412844344 O 0.000000 -0.073402 0.000000 H -0.000000 0.047970 0.923685 H -0.000000 0.047970 -0.923685 3 energy= -75.924387488866572 O 0.000000 0.073341 0.000000 H -0.000000 -0.047970 0.923698 H -0.000000 -0.047970 -0.923698 3 energy= -75.949215840348245 O -0.000000 0.189091 0.000000 H 0.000000 -0.153275 0.909125 H 0.000000 -0.153275 -0.909125 3 energy= -75.968605338694601 O -0.000000 0.235300 0.000000 H 0.000000 -0.297456 0.863186 H 0.000000 -0.297456 -0.863186 3 energy= -75.972826558517468 O 0.000000 0.168857 0.000000 H -0.000000 -0.443258 0.816648 H -0.000000 -0.443258 -0.816648 3 energy= -75.970000163962553 O 0.000000 0.022939 0.000000 H 0.000000 -0.550469 0.754065 H 0.000000 -0.550469 -0.754065 neb: imax,Gmax= 24 2.5587084719609438E-002 NEB Method algorithm = 0 maxiter = 10 nbeads = 10 nhist = 5 natoms = 3 stepsize = 0.100E+01 trust = 0.100E+00 kbeads = 0.100E+00 Gmax tolerance = 0.450E-03 Grms tolerance = 0.300E-03 Xmax tolerance = 0.180E-03 Xrms tolerance = 0.120E-03 Step Intrinsic E Mid-Point E Minimum E Maximum E Gmax Grms Xrms Xmax Walltime ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- -------- @neb 3 -75.956726 -75.924391 -75.972861 -75.924387 0.25587 0.00961 0.03673 0.83118 805.2 neb: iteration # 4 4 neb: using fixed point neb: ||,= 1.6132657741082416E-002 9.0595418176676931E-003 neb: running internal beads neb: running bead 2 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.423D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 224011 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1194633 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9730016675 1.54D-02 9.32D-03 38.7 2 -75.9730235812 5.05D-05 2.31D-05 39.0 Total DFT energy = -75.973023581190 One electron energy = -121.688624825210 Coulomb energy = 44.626295360435 Exchange-Corr. energy = -7.522942961077 Nuclear repulsion energy = 8.612248844661 Numeric. integr. density = 10.000000459965 Total iterative time = 0.7s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.658126D-01 MO Center= -1.2D-11, 4.0D-02, 2.7D-10, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.692411 1 O s 1 -0.227435 1 O s 2 0.217857 1 O s Vector 3 Occ=2.000000D+00 E=-4.841423D-01 MO Center= 2.1D-12, 7.1D-02, 3.2D-11, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.404100 1 O pz 9 0.350171 1 O pz 10 0.226395 2 H s 12 -0.226395 3 H s 11 0.217321 2 H s 13 -0.217321 3 H s Vector 4 Occ=2.000000D+00 E=-3.269198D-01 MO Center= 2.2D-11, -2.6D-01, 3.5D-10, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 -0.471511 1 O s 8 0.469793 1 O py 4 0.434383 1 O py Vector 5 Occ=2.000000D+00 E=-2.559606D-01 MO Center= -1.2D-12, -1.8D-01, 3.4D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.622474 1 O px 3 0.531503 1 O px Vector 6 Occ=0.000000D+00 E= 7.822835D-02 MO Center= 2.4D-12, 4.7D-01, -8.3D-10, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.908564 1 O s 11 -0.780674 2 H s 13 -0.780674 3 H s 8 0.479965 1 O py 4 0.278008 1 O py Vector 7 Occ=0.000000D+00 E= 1.656876D-01 MO Center= -2.0D-12, 4.0D-01, 7.3D-10, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.997250 2 H s 13 -0.997250 3 H s 9 -0.721989 1 O pz 5 -0.378074 1 O pz Vector 8 Occ=0.000000D+00 E= 9.055954D-01 MO Center= -1.3D-12, 3.4D-01, -2.5D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.929112 2 H s 12 -0.929112 3 H s 11 -0.858986 2 H s 13 0.858986 3 H s 5 -0.214935 1 O pz 9 -0.176987 1 O pz Vector 9 Occ=0.000000D+00 E= 9.500526D-01 MO Center= -9.0D-14, 4.7D-01, 2.1D-09, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.922533 2 H s 12 0.922533 3 H s 11 -0.601868 2 H s 13 -0.601868 3 H s 4 -0.310339 1 O py Vector 10 Occ=0.000000D+00 E= 1.438330D+00 MO Center= -1.6D-12, -1.8D-01, 3.4D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024037 1 O px 7 -0.971428 1 O px Vector 11 Occ=0.000000D+00 E= 1.531765D+00 MO Center= 1.5D-11, -3.4D-01, 3.6D-10, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.155562 1 O py 4 -0.986164 1 O py 10 -0.314819 2 H s 12 -0.314819 3 H s 2 0.152187 1 O s Vector 12 Occ=0.000000D+00 E= 1.646109D+00 MO Center= 6.1D-12, -2.5D-01, 4.2D-10, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.406244 1 O pz 5 -1.032552 1 O pz 11 -0.412561 2 H s 13 0.412561 3 H s 10 -0.219238 2 H s 12 0.219238 3 H s Vector 13 Occ=0.000000D+00 E= 2.712114D+00 MO Center= -1.1D-12, 6.1D-03, 2.4D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.878501 1 O s 2 -1.617740 1 O s 8 0.464811 1 O py 11 -0.324642 2 H s 13 -0.324642 3 H s 10 -0.266729 2 H s 12 -0.266729 3 H s 4 -0.159054 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.340906 0.000000 -0.000000 -0.019269 -0.000000 2 H -0.000000 0.846204 1.523533 0.000000 0.009634 0.016385 3 H -0.000000 0.846204 -1.523533 0.000000 0.009634 -0.016385 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 2 neb: final energy -75.973023581190006 neb: running bead 3 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.423D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 224011 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1194633 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9706191341 3.66D-02 2.24D-02 39.6 2 -75.9707573155 2.34D-04 1.14D-04 39.9 Total DFT energy = -75.970757315452 One electron energy = -121.799226616032 Coulomb energy = 44.712564822162 Exchange-Corr. energy = -7.528551239453 Nuclear repulsion energy = 8.644455717870 Numeric. integr. density = 9.999997944381 Total iterative time = 0.7s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.584191D-01 MO Center= -1.3D-10, -6.5D-02, 2.0D-10, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.693658 1 O s 1 -0.228273 1 O s 2 0.218620 1 O s Vector 3 Occ=2.000000D+00 E=-4.973641D-01 MO Center= 2.1D-11, -3.9D-02, 2.6D-11, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.400740 1 O pz 9 0.343439 1 O pz 10 0.229225 2 H s 12 -0.229225 3 H s 11 0.206801 2 H s 13 -0.206801 3 H s Vector 4 Occ=2.000000D+00 E=-3.075857D-01 MO Center= 2.6D-10, -3.6D-01, 2.8D-10, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.492281 1 O py 6 -0.448127 1 O s 4 0.445471 1 O py Vector 5 Occ=2.000000D+00 E=-2.511954D-01 MO Center= -2.8D-12, -2.7D-01, 2.4D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.624016 1 O px 3 0.529876 1 O px Vector 6 Occ=0.000000D+00 E= 7.883700D-02 MO Center= -9.4D-14, 3.2D-01, -1.1D-09, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.939445 1 O s 11 -0.788735 2 H s 13 -0.788735 3 H s 8 0.448726 1 O py 4 0.260868 1 O py Vector 7 Occ=0.000000D+00 E= 1.740430D-01 MO Center= -2.4D-11, 2.7D-01, 9.8D-10, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.002826 2 H s 13 -1.002826 3 H s 9 -0.738716 1 O pz 5 -0.375745 1 O pz Vector 8 Occ=0.000000D+00 E= 9.181333D-01 MO Center= -2.4D-11, 3.4D-01, -4.2D-09, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.924906 2 H s 12 0.924906 3 H s 11 -0.610731 2 H s 13 -0.610731 3 H s 4 -0.251073 1 O py Vector 9 Occ=0.000000D+00 E= 9.423154D-01 MO Center= -1.1D-11, 1.8D-01, 3.9D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.937818 2 H s 12 -0.937818 3 H s 11 -0.813069 2 H s 13 0.813069 3 H s 5 -0.262422 1 O pz 9 -0.193143 1 O pz Vector 10 Occ=0.000000D+00 E= 1.442948D+00 MO Center= -1.6D-11, -2.7D-01, 2.4D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024880 1 O px 7 -0.970439 1 O px Vector 11 Occ=0.000000D+00 E= 1.511488D+00 MO Center= 1.6D-10, -4.0D-01, 3.1D-10, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.119359 1 O py 4 -1.002854 1 O py 10 -0.251031 2 H s 12 -0.251031 3 H s Vector 12 Occ=0.000000D+00 E= 1.676754D+00 MO Center= 6.7D-11, -3.6D-01, 2.4D-10, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.468474 1 O pz 5 -1.028811 1 O pz 11 -0.398658 2 H s 13 0.398658 3 H s 10 -0.277633 2 H s 12 0.277633 3 H s Vector 13 Occ=0.000000D+00 E= 2.704834D+00 MO Center= -3.5D-12, -1.1D-01, 1.9D-10, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.878784 1 O s 2 -1.621099 1 O s 8 0.392357 1 O py 11 -0.342042 2 H s 13 -0.342042 3 H s 10 -0.226491 2 H s 12 -0.226491 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.507231 0.000000 -0.000000 0.003090 -0.000000 2 H -0.000000 0.554598 1.600041 0.000000 -0.001545 0.026007 3 H -0.000000 0.554598 -1.600041 0.000000 -0.001545 -0.026007 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 3 neb: final energy -75.970757315452488 neb: running bead 4 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.423D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 224009 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1194623 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9520706841 3.18D-02 1.93D-02 40.4 2 -75.9521637925 1.74D-04 7.29D-05 40.7 Total DFT energy = -75.952163792472 One electron energy = -122.685431252622 Coulomb energy = 45.241562331669 Exchange-Corr. energy = -7.567011173217 Nuclear repulsion energy = 9.058716301698 Numeric. integr. density = 10.000000524371 Total iterative time = 0.6s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.492068D-01 MO Center= -5.8D-10, -6.3D-02, 6.7D-10, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.685424 1 O s 1 -0.229214 1 O s 2 0.219516 1 O s Vector 3 Occ=2.000000D+00 E=-5.381234D-01 MO Center= 6.3D-11, -6.9D-02, -3.4D-10, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.400305 1 O pz 9 0.326601 1 O pz 10 0.238764 2 H s 12 -0.238764 3 H s 11 0.176616 2 H s 13 -0.176616 3 H s Vector 4 Occ=2.000000D+00 E=-2.606958D-01 MO Center= 1.0D-09, -3.4D-01, 3.0D-10, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.561806 1 O py 4 0.479920 1 O py 6 -0.349950 1 O s Vector 5 Occ=2.000000D+00 E=-2.391613D-01 MO Center= 9.1D-11, -2.2D-01, 3.3D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.629766 1 O px 3 0.523782 1 O px Vector 6 Occ=0.000000D+00 E= 8.984960D-02 MO Center= -8.5D-11, 1.8D-01, -2.4D-09, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.077901 1 O s 11 -0.822546 2 H s 13 -0.822546 3 H s 8 0.326145 1 O py 4 0.187206 1 O py Vector 7 Occ=0.000000D+00 E= 2.062746D-01 MO Center= -1.1D-10, 1.8D-01, 2.9D-09, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.084699 2 H s 13 -1.084699 3 H s 9 -0.781276 1 O pz 5 -0.353622 1 O pz Vector 8 Occ=0.000000D+00 E= 8.496835D-01 MO Center= -2.1D-10, 2.2D-01, -2.7D-09, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.926309 2 H s 12 0.926309 3 H s 11 -0.609481 2 H s 13 -0.609481 3 H s 8 -0.170044 1 O py Vector 9 Occ=0.000000D+00 E= 1.090441D+00 MO Center= -2.8D-12, 2.5D-02, 1.9D-09, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.964254 2 H s 12 -0.964254 3 H s 11 -0.676015 2 H s 13 0.676015 3 H s 5 -0.421160 1 O pz 9 -0.271939 1 O pz Vector 10 Occ=0.000000D+00 E= 1.456477D+00 MO Center= -1.8D-10, -2.2D-01, 3.3D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.028007 1 O px 7 -0.966717 1 O px Vector 11 Occ=0.000000D+00 E= 1.478724D+00 MO Center= 5.9D-10, -2.9D-01, 3.3D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.033994 1 O py 4 1.026091 1 O py 6 -0.167074 1 O s Vector 12 Occ=0.000000D+00 E= 1.787102D+00 MO Center= 2.6D-10, -3.4D-01, 2.2D-10, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.735398 1 O pz 5 -1.000005 1 O pz 10 -0.473871 2 H s 12 0.473871 3 H s 11 -0.429845 2 H s 13 0.429845 3 H s Vector 13 Occ=0.000000D+00 E= 2.715062D+00 MO Center= 6.5D-11, -1.3D-01, 4.8D-10, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.927036 1 O s 2 -1.632494 1 O s 11 -0.397463 2 H s 13 -0.397463 3 H s 8 0.230235 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.414472 0.000000 -0.000000 0.064421 0.000000 2 H -0.000000 0.267761 1.693506 0.000000 -0.032211 0.011716 3 H -0.000000 0.267761 -1.693506 0.000000 -0.032211 -0.011716 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 4 neb: final energy -75.952163792471694 neb: running bead 5 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.423D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 224009 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1194623 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9242625750 1.73D-02 1.13D-02 41.1 2 -75.9242791151 2.04D-05 1.01D-05 41.4 Total DFT energy = -75.924279115053 One electron energy = -123.432789402769 Coulomb energy = 45.682996273806 Exchange-Corr. energy = -7.595614661328 Nuclear repulsion energy = 9.421128675238 Numeric. integr. density = 10.000000504020 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.351486D-01 MO Center= -4.4D-11, -1.9D-02, -1.3D-09, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.679892 1 O s 1 -0.231391 1 O s 2 0.221930 1 O s Vector 3 Occ=2.000000D+00 E=-5.677145D-01 MO Center= 3.7D-12, -3.0D-02, 7.7D-10, r^2= 8.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.403417 1 O pz 9 0.321484 1 O pz 10 0.240538 2 H s 12 -0.240538 3 H s 11 0.153564 2 H s 13 -0.153564 3 H s Vector 4 Occ=2.000000D+00 E=-2.323469D-01 MO Center= 5.9D-11, -1.5D-01, -4.4D-10, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.625502 1 O py 4 0.512939 1 O py Vector 5 Occ=2.000000D+00 E=-2.304680D-01 MO Center= 2.5D-11, -8.2D-02, -4.6D-10, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.634377 1 O px 3 0.518866 1 O px Vector 6 Occ=0.000000D+00 E= 1.005506D-01 MO Center= -1.2D-11, 6.3D-02, 5.1D-09, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.196759 1 O s 11 -0.839818 2 H s 13 -0.839818 3 H s 10 -0.167681 2 H s 12 -0.167681 3 H s Vector 7 Occ=0.000000D+00 E= 2.265646D-01 MO Center= -8.2D-12, 7.1D-02, -6.1D-09, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.147887 2 H s 13 -1.147887 3 H s 9 -0.807871 1 O pz 5 -0.329698 1 O pz Vector 8 Occ=0.000000D+00 E= 7.908164D-01 MO Center= -2.0D-11, 8.6D-02, 3.9D-09, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.908756 2 H s 12 0.908756 3 H s 11 -0.622063 2 H s 13 -0.622063 3 H s Vector 9 Occ=0.000000D+00 E= 1.260467D+00 MO Center= 3.5D-13, -1.9D-03, -2.4D-09, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.926501 2 H s 12 -0.926501 3 H s 5 -0.630584 1 O pz 11 -0.611873 2 H s 13 0.611873 3 H s 9 -0.153911 1 O pz Vector 10 Occ=0.000000D+00 E= 1.466995D+00 MO Center= -1.7D-11, -8.2D-02, -4.6D-10, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.030498 1 O px 7 -0.963698 1 O px Vector 11 Occ=0.000000D+00 E= 1.469287D+00 MO Center= 4.2D-11, -1.1D-01, -4.7D-10, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.030762 1 O py 8 -0.971549 1 O py Vector 12 Occ=0.000000D+00 E= 1.974825D+00 MO Center= 2.0D-11, -1.7D-01, 8.5D-11, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 2.105441 1 O pz 5 -0.910904 1 O pz 10 -0.781823 2 H s 12 0.781823 3 H s 11 -0.460531 2 H s 13 0.460531 3 H s Vector 13 Occ=0.000000D+00 E= 2.730798D+00 MO Center= 7.5D-12, -5.2D-02, -8.6D-10, r^2= 8.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.958888 1 O s 2 -1.636569 1 O s 11 -0.438430 2 H s 13 -0.438430 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.154247 -0.000000 -0.000000 0.042668 -0.000000 2 H -0.000000 0.080219 1.736103 0.000000 -0.021334 -0.020072 3 H -0.000000 0.080219 -1.736103 0.000000 -0.021334 0.020072 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 5 neb: final energy -75.924279115053380 neb: running bead 6 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.423D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 224009 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1194623 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9242580875 1.73D-02 1.13D-02 42.2 2 -75.9242746383 2.04D-05 1.01D-05 42.4 Total DFT energy = -75.924274638253 One electron energy = -123.432770308345 Coulomb energy = 45.683003259053 Exchange-Corr. energy = -7.595612928850 Nuclear repulsion energy = 9.421105339888 Numeric. integr. density = 10.000000503268 Total iterative time = 0.8s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.351420D-01 MO Center= -1.1D-09, 1.9D-02, -2.0D-09, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.679893 1 O s 1 -0.231392 1 O s 2 0.221931 1 O s Vector 3 Occ=2.000000D+00 E=-5.677146D-01 MO Center= 9.3D-11, 3.0D-02, 1.2D-09, r^2= 8.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.403416 1 O pz 9 0.321487 1 O pz 10 0.240536 2 H s 12 -0.240536 3 H s 11 0.153563 2 H s 13 -0.153563 3 H s Vector 4 Occ=2.000000D+00 E=-2.323421D-01 MO Center= 1.5D-09, 1.5D-01, -6.9D-10, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.625512 1 O py 4 0.512944 1 O py Vector 5 Occ=2.000000D+00 E=-2.304654D-01 MO Center= 6.2D-10, 8.2D-02, -7.2D-10, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.634377 1 O px 3 0.518865 1 O px Vector 6 Occ=0.000000D+00 E= 1.005482D-01 MO Center= -3.1D-10, -6.3D-02, 7.6D-09, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.196765 1 O s 11 -0.839812 2 H s 13 -0.839812 3 H s 10 -0.167689 2 H s 12 -0.167689 3 H s Vector 7 Occ=0.000000D+00 E= 2.265657D-01 MO Center= -2.1D-10, -7.1D-02, -9.2D-09, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.147885 2 H s 13 -1.147885 3 H s 9 -0.807875 1 O pz 5 -0.329697 1 O pz Vector 8 Occ=0.000000D+00 E= 7.908053D-01 MO Center= -5.1D-10, -8.6D-02, 6.0D-09, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.908749 2 H s 12 0.908749 3 H s 11 -0.622077 2 H s 13 -0.622077 3 H s Vector 9 Occ=0.000000D+00 E= 1.260480D+00 MO Center= 8.9D-12, 1.9D-03, -3.6D-09, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.926481 2 H s 12 -0.926481 3 H s 5 -0.630613 1 O pz 11 -0.611875 2 H s 13 0.611875 3 H s 9 -0.153861 1 O pz Vector 10 Occ=0.000000D+00 E= 1.466997D+00 MO Center= -4.3D-10, 8.2D-02, -7.2D-10, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.030498 1 O px 7 -0.963697 1 O px Vector 11 Occ=0.000000D+00 E= 1.469287D+00 MO Center= 1.1D-09, 1.1D-01, -7.4D-10, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.030763 1 O py 8 -0.971540 1 O py Vector 12 Occ=0.000000D+00 E= 1.974874D+00 MO Center= 5.0D-10, 1.7D-01, 1.2D-10, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 2.105491 1 O pz 5 -0.910889 1 O pz 10 -0.781876 2 H s 12 0.781876 3 H s 11 -0.460525 2 H s 13 0.460525 3 H s Vector 13 Occ=0.000000D+00 E= 2.730797D+00 MO Center= 1.9D-10, 5.2D-02, -1.3D-09, r^2= 8.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.958879 1 O s 2 -1.636568 1 O s 11 -0.438430 2 H s 13 -0.438430 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 0.154122 -0.000000 -0.000000 -0.042646 -0.000000 2 H -0.000000 -0.080219 1.736124 0.000000 0.021323 -0.020069 3 H -0.000000 -0.080219 -1.736124 0.000000 0.021323 0.020069 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 6 neb: final energy -75.924274638253365 neb: running bead 7 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.423D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 224009 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1194623 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9520449690 3.17D-02 1.92D-02 42.9 2 -75.9521367687 1.72D-04 7.16D-05 43.2 Total DFT energy = -75.952136768709 One electron energy = -122.686078264030 Coulomb energy = 45.241978999238 Exchange-Corr. energy = -7.567037241327 Nuclear repulsion energy = 9.058999737410 Numeric. integr. density = 10.000000518496 Total iterative time = 0.6s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.491885D-01 MO Center= 4.0D-09, 6.3D-02, 7.2D-10, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.685419 1 O s 1 -0.229215 1 O s 2 0.219517 1 O s Vector 3 Occ=2.000000D+00 E=-5.381531D-01 MO Center= -4.4D-10, 6.9D-02, -3.7D-10, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.400304 1 O pz 9 0.326592 1 O pz 10 0.238767 2 H s 12 -0.238767 3 H s 11 0.176593 2 H s 13 -0.176593 3 H s Vector 4 Occ=2.000000D+00 E=-2.606537D-01 MO Center= -7.1D-09, 3.4D-01, 3.2D-10, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.561877 1 O py 4 0.479955 1 O py 6 0.349807 1 O s Vector 5 Occ=2.000000D+00 E=-2.391480D-01 MO Center= -6.3D-10, 2.2D-01, 3.6D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.629772 1 O px 3 0.523777 1 O px Vector 6 Occ=0.000000D+00 E= 8.985342D-02 MO Center= 5.9D-10, -1.8D-01, -2.6D-09, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.078015 1 O s 11 -0.822559 2 H s 13 -0.822559 3 H s 8 -0.325995 1 O py 4 -0.187120 1 O py Vector 7 Occ=0.000000D+00 E= 2.062972D-01 MO Center= 7.8D-10, -1.8D-01, 3.1D-09, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.084756 2 H s 13 -1.084756 3 H s 9 -0.781309 1 O pz 5 -0.353600 1 O pz Vector 8 Occ=0.000000D+00 E= 8.496057D-01 MO Center= 1.4D-09, -2.2D-01, -3.0D-09, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.926290 2 H s 12 0.926290 3 H s 11 -0.609506 2 H s 13 -0.609506 3 H s 8 0.170005 1 O py Vector 9 Occ=0.000000D+00 E= 1.090599D+00 MO Center= 2.0D-11, -2.5D-02, 2.0D-09, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.964250 2 H s 12 -0.964250 3 H s 11 -0.675923 2 H s 13 0.675923 3 H s 5 -0.421351 1 O pz 9 -0.271901 1 O pz Vector 10 Occ=0.000000D+00 E= 1.456492D+00 MO Center= 1.2D-09, 2.2D-01, 3.6D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.028010 1 O px 7 -0.966713 1 O px Vector 11 Occ=0.000000D+00 E= 1.478709D+00 MO Center= -4.1D-09, 2.9D-01, 3.5D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.033913 1 O py 4 1.026102 1 O py 6 0.167037 1 O s Vector 12 Occ=0.000000D+00 E= 1.787252D+00 MO Center= -1.8D-09, 3.4D-01, 2.3D-10, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.735709 1 O pz 5 -0.999951 1 O pz 10 -0.474132 2 H s 12 0.474132 3 H s 11 -0.429854 2 H s 13 0.429854 3 H s Vector 13 Occ=0.000000D+00 E= 2.715069D+00 MO Center= -4.5D-10, 1.3D-01, 5.1D-10, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.927051 1 O s 2 -1.632496 1 O s 11 -0.397502 2 H s 13 -0.397502 3 H s 8 -0.230076 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -0.000000 0.414225 0.000000 0.000000 -0.064444 0.000000 2 H 0.000000 -0.267620 1.693594 -0.000000 0.032222 0.011702 3 H 0.000000 -0.267620 -1.693594 -0.000000 0.032222 -0.011702 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 7 neb: final energy -75.952136768709252 neb: running bead 8 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.423D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 224009 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1592780 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9705527179 3.57D-02 2.20D-02 43.9 2 -75.9706842261 2.24D-04 1.09D-04 44.1 Total DFT energy = -75.970684226096 One electron energy = -121.805914387693 Coulomb energy = 44.716631125164 Exchange-Corr. energy = -7.528858378392 Nuclear repulsion energy = 8.647457414824 Numeric. integr. density = 9.999997877297 Total iterative time = 0.8s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.583417D-01 MO Center= 9.6D-11, 6.5D-02, 1.6D-10, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.693608 1 O s 1 -0.228280 1 O s 2 0.218625 1 O s Vector 3 Occ=2.000000D+00 E=-4.977333D-01 MO Center= -1.6D-11, 4.0D-02, -2.5D-11, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.400706 1 O pz 9 0.343264 1 O pz 10 0.229326 2 H s 12 -0.229326 3 H s 11 0.206518 2 H s 13 -0.206518 3 H s Vector 4 Occ=2.000000D+00 E=-3.071468D-01 MO Center= -2.0D-10, 3.6D-01, 2.1D-10, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.492836 1 O py 4 0.445750 1 O py 6 0.447578 1 O s Vector 5 Occ=2.000000D+00 E=-2.510897D-01 MO Center= 2.5D-12, 2.7D-01, 2.2D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.624062 1 O px 3 0.529827 1 O px Vector 6 Occ=0.000000D+00 E= 7.892896D-02 MO Center= -1.0D-12, -3.2D-01, -7.8D-10, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.940548 1 O s 11 -0.789072 2 H s 13 -0.789072 3 H s 8 -0.447898 1 O py 4 -0.260361 1 O py Vector 7 Occ=0.000000D+00 E= 1.743402D-01 MO Center= 1.8D-11, -2.7D-01, 7.2D-10, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.003429 2 H s 13 -1.003429 3 H s 9 -0.739152 1 O pz 5 -0.375614 1 O pz Vector 8 Occ=0.000000D+00 E= 9.175774D-01 MO Center= 1.4D-11, -3.4D-01, -1.8D-09, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.925035 2 H s 12 0.925035 3 H s 11 -0.610714 2 H s 13 -0.610714 3 H s 4 0.249810 1 O py Vector 9 Occ=0.000000D+00 E= 9.433149D-01 MO Center= 8.1D-12, -1.8D-01, 1.6D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.938095 2 H s 12 -0.938095 3 H s 11 -0.811798 2 H s 13 0.811798 3 H s 5 -0.263548 1 O pz 9 -0.194068 1 O pz Vector 10 Occ=0.000000D+00 E= 1.443061D+00 MO Center= 1.9D-11, 2.7D-01, 2.2D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024905 1 O px 7 -0.970409 1 O px Vector 11 Occ=0.000000D+00 E= 1.511055D+00 MO Center= -1.1D-10, 3.9D-01, 2.9D-10, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.118624 1 O py 4 -1.003173 1 O py 10 0.249636 2 H s 12 0.249636 3 H s Vector 12 Occ=0.000000D+00 E= 1.677502D+00 MO Center= -5.0D-11, 3.6D-01, 2.6D-10, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.470234 1 O pz 5 -1.028712 1 O pz 11 -0.398787 2 H s 13 0.398787 3 H s 10 -0.278928 2 H s 12 0.278928 3 H s Vector 13 Occ=0.000000D+00 E= 2.704860D+00 MO Center= 1.0D-12, 1.1D-01, 1.5D-10, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.879210 1 O s 2 -1.621236 1 O s 8 -0.390885 1 O py 11 -0.342550 2 H s 13 -0.342550 3 H s 10 -0.225717 2 H s 12 -0.225717 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -0.000000 0.507047 0.000000 0.000000 -0.003754 -0.000000 2 H 0.000000 -0.551624 1.601238 -0.000000 0.001877 0.026032 3 H 0.000000 -0.551624 -1.601238 -0.000000 0.001877 -0.026032 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 8 neb: final energy -75.970684226096338 neb: running bead 9 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.423D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 224009 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1194623 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9730376704 1.53D-02 9.38D-03 44.5 2 -75.9730588606 4.98D-05 2.27D-05 44.7 Total DFT energy = -75.973058860566 One electron energy = -121.710998781040 Coulomb energy = 44.639510284234 Exchange-Corr. energy = -7.523995861489 Nuclear repulsion energy = 8.622425497729 Numeric. integr. density = 10.000000441321 Total iterative time = 0.4s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.656479D-01 MO Center= -8.6D-09, -3.8D-02, 2.0D-10, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.692285 1 O s 1 -0.227461 1 O s 2 0.217873 1 O s Vector 3 Occ=2.000000D+00 E=-4.854547D-01 MO Center= 1.5D-09, -6.8D-02, 2.0D-10, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.403946 1 O pz 9 0.349491 1 O pz 10 0.226810 2 H s 12 -0.226810 3 H s 11 0.216279 2 H s 13 -0.216279 3 H s Vector 4 Occ=2.000000D+00 E=-3.255271D-01 MO Center= 1.8D-08, 2.6D-01, 4.1D-10, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.470127 1 O s 8 0.471482 1 O py 4 0.435259 1 O py Vector 5 Occ=2.000000D+00 E=-2.556629D-01 MO Center= -3.3D-10, 1.8D-01, 3.0D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.622614 1 O px 3 0.531356 1 O px Vector 6 Occ=0.000000D+00 E= 7.868812D-02 MO Center= 3.9D-10, -4.7D-01, -7.1D-10, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.912261 1 O s 11 -0.782118 2 H s 13 -0.782118 3 H s 8 -0.477671 1 O py 4 -0.276518 1 O py Vector 7 Occ=0.000000D+00 E= 1.666960D-01 MO Center= -1.5D-09, -4.0D-01, 3.4D-10, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.999008 2 H s 13 -0.999008 3 H s 9 -0.723540 1 O pz 5 -0.377770 1 O pz Vector 8 Occ=0.000000D+00 E= 9.083237D-01 MO Center= -9.3D-10, -3.3D-01, -3.0D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.930136 2 H s 12 -0.930136 3 H s 11 -0.854568 2 H s 13 0.854568 3 H s 5 -0.217988 1 O pz 9 -0.180747 1 O pz Vector 9 Occ=0.000000D+00 E= 9.487840D-01 MO Center= -1.0D-09, -4.6D-01, 2.7D-09, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.923366 2 H s 12 0.923366 3 H s 11 -0.601456 2 H s 13 -0.601456 3 H s 4 0.306354 1 O py Vector 10 Occ=0.000000D+00 E= 1.438656D+00 MO Center= -7.9D-10, 1.8D-01, 3.0D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024113 1 O px 7 -0.971339 1 O px Vector 11 Occ=0.000000D+00 E= 1.530015D+00 MO Center= 1.1D-08, 3.4D-01, 2.5D-10, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.153493 1 O py 4 -0.987461 1 O py 10 0.310319 2 H s 12 0.310319 3 H s Vector 12 Occ=0.000000D+00 E= 1.647991D+00 MO Center= 4.5D-09, 2.5D-01, 4.4D-10, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.411036 1 O pz 5 -1.032448 1 O pz 11 -0.413034 2 H s 13 0.413034 3 H s 10 -0.222491 2 H s 12 0.222491 3 H s Vector 13 Occ=0.000000D+00 E= 2.712282D+00 MO Center= -9.1D-10, -3.2D-03, 2.1D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.880423 1 O s 2 -1.618386 1 O s 8 -0.460205 1 O py 11 -0.326536 2 H s 13 -0.326536 3 H s 10 -0.264194 2 H s 12 -0.264194 3 H s 4 0.156920 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 0.343059 0.000000 -0.000000 0.017023 -0.000000 2 H -0.000000 -0.834273 1.527839 0.000000 -0.008511 0.016616 3 H -0.000000 -0.834273 -1.527839 0.000000 -0.008511 -0.016616 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 9 neb: final energy -75.973058860565587 neb: sum0,sum0_old= 6.4683459147012283E-003 7.4765827271862295E-003 1 T 1.0000000000000002 neb: Path Energy # 4 ---------------------------- neb: 1 -75.970000166349948 neb: 2 -75.973023581190006 neb: 3 -75.970757315452488 neb: 4 -75.952163792471694 neb: 5 -75.924279115053380 neb: 6 -75.924274638253365 neb: 7 -75.952136768709252 neb: 8 -75.970684226096338 neb: 9 -75.973058860565587 neb: 10 -75.970000163962553 XYZ FILE for bead_list:bead_list ------------------------------------------ 3 energy= -75.970000166349948 O 0.000000 -0.022939 0.000000 H 0.000000 0.550469 0.754065 H 0.000000 0.550469 -0.754065 3 energy= -75.973023581190006 O 0.000000 -0.180399 0.000000 H -0.000000 0.447791 0.806218 H -0.000000 0.447791 -0.806218 3 energy= -75.970757315452488 O 0.000000 -0.268415 0.000000 H -0.000000 0.293481 0.846705 H -0.000000 0.293481 -0.846705 3 energy= -75.952163792471694 O 0.000000 -0.219329 0.000000 H -0.000000 0.141693 0.896164 H -0.000000 0.141693 -0.896164 3 energy= -75.924279115053380 O 0.000000 -0.081624 -0.000000 H -0.000000 0.042450 0.918706 H -0.000000 0.042450 -0.918706 3 energy= -75.924274638253365 O 0.000000 0.081558 -0.000000 H -0.000000 -0.042450 0.918717 H -0.000000 -0.042450 -0.918717 3 energy= -75.952136768709252 O -0.000000 0.219198 0.000000 H 0.000000 -0.141618 0.896211 H 0.000000 -0.141618 -0.896211 3 energy= -75.970684226096338 O -0.000000 0.268318 0.000000 H 0.000000 -0.291907 0.847339 H 0.000000 -0.291907 -0.847339 3 energy= -75.973058860565587 O 0.000000 0.181539 0.000000 H -0.000000 -0.441478 0.808497 H -0.000000 -0.441478 -0.808497 3 energy= -75.970000163962553 O 0.000000 0.022939 0.000000 H 0.000000 -0.550469 0.754065 H 0.000000 -0.550469 -0.754065 neb: imax,Gmax= 24 2.3571847390434029E-002 NEB Method algorithm = 0 maxiter = 10 nbeads = 10 nhist = 5 natoms = 3 stepsize = 0.100E+01 trust = 0.100E+00 kbeads = 0.100E+00 Gmax tolerance = 0.450E-03 Grms tolerance = 0.300E-03 Xmax tolerance = 0.180E-03 Xrms tolerance = 0.120E-03 Step Intrinsic E Mid-Point E Minimum E Maximum E Gmax Grms Xrms Xmax Walltime ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- -------- @neb 4 -75.957861 -75.924279 -75.973059 -75.924275 0.23572 0.00894 0.01793 0.24399 971.8 neb: iteration # 5 5 neb: using fixed point neb: ||,= 2.8773145207016210E-002 1.5816384192893499E-002 neb: running internal beads neb: running bead 2 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.423D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 224009 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1194623 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9737087908 4.88D-02 2.06D-02 45.3 2 -75.9738536356 1.43D-03 6.82D-04 45.5 3 -75.9738538687 6.71D-06 3.80D-06 45.8 Total DFT energy = -75.973853868669 One electron energy = -121.952938151535 Coulomb energy = 44.752940593210 Exchange-Corr. energy = -7.534521932537 Nuclear repulsion energy = 8.760665622194 Numeric. integr. density = 10.000001239286 Total iterative time = 0.8s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.736732D-01 MO Center= -1.1D-10, 3.6D-02, 3.1D-10, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.687302 1 O s 1 -0.226538 1 O s 2 0.216953 1 O s Vector 3 Occ=2.000000D+00 E=-4.880491D-01 MO Center= 1.8D-11, 5.8D-02, 1.0D-10, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.406683 1 O pz 9 0.348401 1 O pz 10 0.229253 2 H s 12 -0.229253 3 H s 11 0.214776 2 H s 13 -0.214776 3 H s Vector 4 Occ=2.000000D+00 E=-3.293644D-01 MO Center= 2.1D-10, -2.8D-01, 5.2D-10, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.477970 1 O s 8 -0.468656 1 O py 4 -0.434511 1 O py Vector 5 Occ=2.000000D+00 E=-2.571237D-01 MO Center= -3.2D-12, -1.9D-01, 4.7D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.622938 1 O px 3 0.531013 1 O px Vector 6 Occ=0.000000D+00 E= 8.423781D-02 MO Center= 7.3D-12, 4.8D-01, -6.4D-10, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.931250 1 O s 11 -0.792475 2 H s 13 -0.792475 3 H s 8 0.479502 1 O py 4 0.273907 1 O py Vector 7 Occ=0.000000D+00 E= 1.723739D-01 MO Center= -1.9D-11, 4.0D-01, 3.5D-10, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.026989 2 H s 13 -1.026989 3 H s 9 -0.725377 1 O pz 5 -0.374678 1 O pz Vector 8 Occ=0.000000D+00 E= 9.061488D-01 MO Center= -9.7D-12, 3.1D-01, -1.5D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.933675 2 H s 12 -0.933675 3 H s 11 -0.846429 2 H s 13 0.846429 3 H s 9 -0.217283 1 O pz 5 -0.206850 1 O pz Vector 9 Occ=0.000000D+00 E= 9.710194D-01 MO Center= -9.7D-12, 4.5D-01, 1.0D-09, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.931539 2 H s 12 0.931539 3 H s 11 -0.583862 2 H s 13 -0.583862 3 H s 4 -0.324361 1 O py Vector 10 Occ=0.000000D+00 E= 1.437944D+00 MO Center= -1.5D-11, -1.9D-01, 4.7D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024291 1 O px 7 -0.971131 1 O px Vector 11 Occ=0.000000D+00 E= 1.531929D+00 MO Center= 1.3D-10, -3.5D-01, 5.5D-10, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.169869 1 O py 4 -0.982399 1 O py 10 -0.326890 2 H s 12 -0.326890 3 H s 2 0.153537 1 O s Vector 12 Occ=0.000000D+00 E= 1.641761D+00 MO Center= 5.3D-11, -2.6D-01, 5.8D-10, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.410977 1 O pz 5 -1.034238 1 O pz 11 -0.443617 2 H s 13 0.443617 3 H s 10 -0.201000 2 H s 12 0.201000 3 H s Vector 13 Occ=0.000000D+00 E= 2.725976D+00 MO Center= -1.4D-11, -1.5D-03, 2.9D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.912145 1 O s 2 -1.623432 1 O s 8 0.486708 1 O py 11 -0.332436 2 H s 13 -0.332436 3 H s 10 -0.280784 2 H s 12 -0.280784 3 H s 4 -0.160356 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.361256 0.000000 -0.000000 -0.008912 -0.000000 2 H -0.000000 0.822355 1.485425 0.000000 0.004456 0.003869 3 H -0.000000 0.822355 -1.485425 0.000000 0.004456 -0.003869 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 2 neb: final energy -75.973853868668755 neb: running bead 3 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.423D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 224009 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1194623 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9732651596 6.36D-02 3.89D-02 46.3 2 -75.9735450432 1.94D-03 1.34D-03 46.6 3 -75.9735453289 5.32D-06 2.70D-06 46.8 Total DFT energy = -75.973545328887 One electron energy = -121.943585170844 Coulomb energy = 44.761281549647 Exchange-Corr. energy = -7.534469968487 Nuclear repulsion energy = 8.743228260798 Numeric. integr. density = 10.000000617611 Total iterative time = 0.9s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.690239D-01 MO Center= -1.1D-09, -9.9D-02, 1.6D-10, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.689124 1 O s 1 -0.227124 1 O s 2 0.217503 1 O s Vector 3 Occ=2.000000D+00 E=-4.930533D-01 MO Center= 1.9D-10, -7.6D-02, 2.4D-10, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.404747 1 O pz 9 0.345712 1 O pz 10 0.230017 2 H s 12 -0.230017 3 H s 11 0.210567 2 H s 13 -0.210567 3 H s Vector 4 Occ=2.000000D+00 E=-3.210473D-01 MO Center= 2.2D-09, -4.1D-01, 4.8D-10, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.478056 1 O py 6 -0.467214 1 O s 4 0.438978 1 O py Vector 5 Occ=2.000000D+00 E=-2.550597D-01 MO Center= -2.4D-11, -3.2D-01, 3.3D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623435 1 O px 3 0.530489 1 O px Vector 6 Occ=0.000000D+00 E= 8.383011D-02 MO Center= 5.3D-11, 3.2D-01, -6.9D-10, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.939773 1 O s 11 -0.794340 2 H s 13 -0.794340 3 H s 8 0.467705 1 O py 4 0.268110 1 O py Vector 7 Occ=0.000000D+00 E= 1.742637D-01 MO Center= -2.0D-10, 2.5D-01, 2.1D-10, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.021788 2 H s 13 -1.021788 3 H s 9 -0.731479 1 O pz 5 -0.374531 1 O pz Vector 8 Occ=0.000000D+00 E= 9.208318D-01 MO Center= -9.5D-11, 1.6D-01, -2.9D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.937276 2 H s 12 -0.937276 3 H s 11 -0.829179 2 H s 13 0.829179 3 H s 5 -0.226570 1 O pz 9 -0.218600 1 O pz Vector 9 Occ=0.000000D+00 E= 9.538534D-01 MO Center= -1.5D-10, 3.1D-01, 2.6D-09, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.931497 2 H s 12 0.931497 3 H s 11 -0.589985 2 H s 13 -0.589985 3 H s 4 -0.296280 1 O py Vector 10 Occ=0.000000D+00 E= 1.439798D+00 MO Center= -1.7D-10, -3.2D-01, 3.3D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024563 1 O px 7 -0.970812 1 O px Vector 11 Occ=0.000000D+00 E= 1.523000D+00 MO Center= 1.4D-09, -4.7D-01, 3.8D-10, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.151449 1 O py 4 -0.991082 1 O py 10 -0.296958 2 H s 12 -0.296958 3 H s Vector 12 Occ=0.000000D+00 E= 1.653250D+00 MO Center= 5.7D-10, -3.9D-01, 4.3D-10, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.434276 1 O pz 5 -1.032869 1 O pz 11 -0.431550 2 H s 13 0.431550 3 H s 10 -0.226657 2 H s 12 0.226657 3 H s Vector 13 Occ=0.000000D+00 E= 2.719959D+00 MO Center= -1.1D-10, -1.4D-01, 2.1D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.905473 1 O s 2 -1.623887 1 O s 8 0.451766 1 O py 11 -0.338519 2 H s 13 -0.338519 3 H s 10 -0.260476 2 H s 12 -0.260476 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.600227 0.000000 -0.000000 -0.002453 -0.000000 2 H -0.000000 0.535097 1.525093 0.000000 0.001227 0.010782 3 H -0.000000 0.535097 -1.525093 0.000000 0.001227 -0.010782 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 3 neb: final energy -75.973545328886502 neb: running bead 4 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.423D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 224009 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1194623 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9566358656 4.90D-02 3.41D-02 47.3 2 -75.9569157070 1.18D-03 7.20D-04 47.5 3 -75.9569158831 4.39D-05 2.76D-05 47.7 Total DFT energy = -75.956915883067 One electron energy = -122.715724937536 Coulomb energy = 45.236716169120 Exchange-Corr. energy = -7.568713227362 Nuclear repulsion energy = 9.090806112712 Numeric. integr. density = 10.000001297699 Total iterative time = 0.7s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.559971D-01 MO Center= -6.3D-09, -1.0D-01, -1.6D-09, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.684092 1 O s 1 -0.228725 1 O s 2 0.219104 1 O s Vector 3 Occ=2.000000D+00 E=-5.363420D-01 MO Center= 7.2D-10, -1.1D-01, 9.2D-10, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.402048 1 O pz 9 0.326517 1 O pz 10 0.239786 2 H s 12 -0.239786 3 H s 11 0.178393 2 H s 13 -0.178393 3 H s Vector 4 Occ=2.000000D+00 E=-2.691748D-01 MO Center= 1.1D-08, -4.0D-01, -3.3D-10, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.550014 1 O py 4 0.474265 1 O py 6 -0.373303 1 O s Vector 5 Occ=2.000000D+00 E=-2.423253D-01 MO Center= 8.6D-10, -2.7D-01, -5.7D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.628997 1 O px 3 0.524600 1 O px Vector 6 Occ=0.000000D+00 E= 9.333125D-02 MO Center= -6.7D-10, 1.7D-01, 6.2D-09, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.071989 1 O s 11 -0.827731 2 H s 13 -0.827731 3 H s 8 0.350017 1 O py 4 0.199258 1 O py Vector 7 Occ=0.000000D+00 E= 2.049979D-01 MO Center= -1.2D-09, 1.6D-01, -7.7D-09, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.087807 2 H s 13 -1.087807 3 H s 9 -0.776283 1 O pz 5 -0.354933 1 O pz Vector 8 Occ=0.000000D+00 E= 8.697358D-01 MO Center= -2.2D-09, 2.0D-01, 7.8D-09, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.933921 2 H s 12 0.933921 3 H s 11 -0.593829 2 H s 13 -0.593829 3 H s 8 -0.187263 1 O py Vector 9 Occ=0.000000D+00 E= 1.071196D+00 MO Center= -1.9D-11, -6.8D-03, -5.7D-09, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.970753 2 H s 12 -0.970753 3 H s 11 -0.681959 2 H s 13 0.681959 3 H s 5 -0.387542 1 O pz 9 -0.303240 1 O pz Vector 10 Occ=0.000000D+00 E= 1.453667D+00 MO Center= -2.0D-09, -2.7D-01, -5.7D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.027590 1 O px 7 -0.967218 1 O px Vector 11 Occ=0.000000D+00 E= 1.480992D+00 MO Center= 6.8D-09, -3.5D-01, -4.4D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.050120 1 O py 4 1.023966 1 O py 6 -0.178794 1 O s Vector 12 Occ=0.000000D+00 E= 1.757190D+00 MO Center= 2.8D-09, -3.9D-01, -2.5D-10, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.692095 1 O pz 5 -1.009052 1 O pz 11 -0.444468 2 H s 13 0.444468 3 H s 10 -0.424336 2 H s 12 0.424336 3 H s Vector 13 Occ=0.000000D+00 E= 2.719096D+00 MO Center= 5.3D-10, -1.7D-01, -1.0D-09, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.939618 1 O s 2 -1.634597 1 O s 11 -0.396253 2 H s 13 -0.396253 3 H s 8 0.262628 1 O py 10 -0.161682 2 H s 12 -0.161682 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.515445 -0.000000 -0.000000 0.064677 -0.000000 2 H -0.000000 0.231021 1.660232 0.000000 -0.032339 0.006251 3 H -0.000000 0.231021 -1.660232 0.000000 -0.032339 -0.006251 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 4 neb: final energy -75.956915883066756 neb: running bead 5 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.423D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 224009 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1194623 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9249885510 3.01D-02 1.97D-02 48.2 2 -75.9250447400 8.73D-04 5.08D-04 48.4 3 -75.9250447842 2.21D-05 1.16D-05 48.6 Total DFT energy = -75.925044784203 One electron energy = -123.294272478098 Coulomb energy = 45.620214753273 Exchange-Corr. energy = -7.589698914259 Nuclear repulsion energy = 9.338711854882 Numeric. integr. density = 10.000000622910 Total iterative time = 0.7s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.316434D-01 MO Center= -9.6D-10, -2.9D-02, 3.0D-09, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.681653 1 O s 1 -0.231347 1 O s 2 0.221737 1 O s Vector 3 Occ=2.000000D+00 E=-5.631334D-01 MO Center= 8.2D-11, -4.0D-02, -1.5D-09, r^2= 8.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.401567 1 O pz 9 0.323463 1 O pz 10 0.239114 2 H s 12 -0.239114 3 H s 11 0.156145 2 H s 13 -0.156145 3 H s Vector 4 Occ=2.000000D+00 E=-2.310476D-01 MO Center= 1.3D-09, -1.6D-01, 1.1D-09, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.624850 1 O py 4 0.512532 1 O py Vector 5 Occ=2.000000D+00 E=-2.290616D-01 MO Center= 5.1D-10, -9.3D-02, 1.1D-09, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.634342 1 O px 3 0.518903 1 O px Vector 6 Occ=0.000000D+00 E= 9.607636D-02 MO Center= -2.8D-10, 5.6D-02, -1.3D-08, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.182825 1 O s 11 -0.832338 2 H s 13 -0.832338 3 H s 10 -0.170941 2 H s 12 -0.170941 3 H s Vector 7 Occ=0.000000D+00 E= 2.246150D-01 MO Center= -1.8D-10, 6.4D-02, 1.5D-08, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.136718 2 H s 13 -1.136718 3 H s 9 -0.807627 1 O pz 5 -0.332363 1 O pz Vector 8 Occ=0.000000D+00 E= 7.892228D-01 MO Center= -4.2D-10, 8.0D-02, -9.4D-09, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.906352 2 H s 12 0.906352 3 H s 11 -0.632468 2 H s 13 -0.632468 3 H s Vector 9 Occ=0.000000D+00 E= 1.243082D+00 MO Center= 5.5D-12, -9.5D-03, 5.9D-09, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.924834 2 H s 12 -0.924834 3 H s 5 -0.617923 1 O pz 11 -0.617807 2 H s 13 0.617807 3 H s Vector 10 Occ=0.000000D+00 E= 1.467800D+00 MO Center= -3.5D-10, -9.3D-02, 1.1D-09, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.030479 1 O px 7 -0.963720 1 O px Vector 11 Occ=0.000000D+00 E= 1.470268D+00 MO Center= 8.8D-10, -1.2D-01, 1.2D-09, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.030745 1 O py 8 -0.972003 1 O py Vector 12 Occ=0.000000D+00 E= 1.974658D+00 MO Center= 4.3D-10, -1.8D-01, -2.3D-10, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 2.076771 1 O pz 5 -0.919570 1 O pz 10 -0.765861 2 H s 12 0.765861 3 H s 11 -0.447959 2 H s 13 0.447959 3 H s Vector 13 Occ=0.000000D+00 E= 2.726947D+00 MO Center= 1.7D-10, -6.3D-02, 2.1D-09, r^2= 8.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.945779 1 O s 2 -1.634466 1 O s 11 -0.431988 2 H s 13 -0.431988 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.175216 0.000000 -0.000000 0.041477 0.000000 2 H -0.000000 0.066981 1.750675 0.000000 -0.020739 -0.010242 3 H -0.000000 0.066981 -1.750675 0.000000 -0.020739 0.010242 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 5 neb: final energy -75.925044784202626 neb: running bead 6 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.423D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 224009 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1194623 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9249797480 3.01D-02 1.97D-02 49.1 2 -75.9250355791 8.69D-04 5.03D-04 49.2 3 -75.9250356230 2.20D-05 1.16D-05 49.5 Total DFT energy = -75.925035622958 One electron energy = -123.294506238803 Coulomb energy = 45.620348657833 Exchange-Corr. energy = -7.589707348106 Nuclear repulsion energy = 9.338829306119 Numeric. integr. density = 10.000000621266 Total iterative time = 0.7s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.316387D-01 MO Center= -1.5D-08, 2.9D-02, 5.7D-09, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.681652 1 O s 1 -0.231348 1 O s 2 0.221738 1 O s Vector 3 Occ=2.000000D+00 E=-5.631421D-01 MO Center= 1.3D-09, 4.0D-02, -3.3D-09, r^2= 8.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.401568 1 O pz 9 0.323464 1 O pz 10 0.239114 2 H s 12 -0.239114 3 H s 11 0.156138 2 H s 13 -0.156138 3 H s Vector 4 Occ=2.000000D+00 E=-2.310417D-01 MO Center= 2.1D-08, 1.6D-01, 2.0D-09, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.624869 1 O py 4 0.512543 1 O py Vector 5 Occ=2.000000D+00 E=-2.290596D-01 MO Center= 8.0D-09, 9.3D-02, 2.1D-09, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.634344 1 O px 3 0.518901 1 O px Vector 6 Occ=0.000000D+00 E= 9.608065D-02 MO Center= -4.3D-09, -5.6D-02, -2.2D-08, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.182862 1 O s 11 -0.832343 2 H s 13 -0.832343 3 H s 10 -0.170948 2 H s 12 -0.170948 3 H s Vector 7 Occ=0.000000D+00 E= 2.246207D-01 MO Center= -2.8D-09, -6.4D-02, 2.7D-08, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.136737 2 H s 13 -1.136737 3 H s 9 -0.807635 1 O pz 5 -0.332355 1 O pz Vector 8 Occ=0.000000D+00 E= 7.892073D-01 MO Center= -6.6D-09, -8.0D-02, -1.7D-08, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.906346 2 H s 12 0.906346 3 H s 11 -0.632473 2 H s 13 -0.632473 3 H s Vector 9 Occ=0.000000D+00 E= 1.243137D+00 MO Center= 8.7D-11, 9.5D-03, 1.1D-08, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.924807 2 H s 12 -0.924807 3 H s 5 -0.617995 1 O pz 11 -0.617796 2 H s 13 0.617796 3 H s Vector 10 Occ=0.000000D+00 E= 1.467803D+00 MO Center= -5.5D-09, 9.3D-02, 2.1D-09, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.030480 1 O px 7 -0.963720 1 O px Vector 11 Occ=0.000000D+00 E= 1.470266D+00 MO Center= 1.4D-08, 1.2D-01, 2.1D-09, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.030746 1 O py 8 -0.971987 1 O py Vector 12 Occ=0.000000D+00 E= 1.974739D+00 MO Center= 6.7D-09, 1.8D-01, -4.2D-10, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 2.076907 1 O pz 5 -0.919531 1 O pz 10 -0.765976 2 H s 12 0.765976 3 H s 11 -0.447972 2 H s 13 0.447972 3 H s Vector 13 Occ=0.000000D+00 E= 2.726953D+00 MO Center= 2.7D-09, 6.3D-02, 3.9D-09, r^2= 8.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.945790 1 O s 2 -1.634467 1 O s 11 -0.432001 2 H s 13 -0.432001 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 0.175023 0.000000 -0.000000 -0.041445 0.000000 2 H -0.000000 -0.066950 1.750683 0.000000 0.020722 -0.010254 3 H -0.000000 -0.066950 -1.750683 0.000000 0.020722 0.010254 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 6 neb: final energy -75.925035622958177 neb: running bead 7 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.503D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 224009 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1194623 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9565320533 4.82D-02 3.34D-02 50.0 2 -75.9568004898 6.03D-04 3.63D-04 50.2 3 -75.9568005492 2.46D-05 1.99D-05 50.3 Total DFT energy = -75.956800549189 One electron energy = -122.720152702047 Coulomb energy = 45.239280449818 Exchange-Corr. energy = -7.568899901546 Nuclear repulsion energy = 9.092971604586 Numeric. integr. density = 10.000001297127 Total iterative time = 0.7s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.559616D-01 MO Center= 4.5D-08, 1.0D-01, -2.1D-09, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.684047 1 O s 1 -0.228732 1 O s 2 0.219112 1 O s Vector 3 Occ=2.000000D+00 E=-5.365294D-01 MO Center= -5.0D-09, 1.1D-01, 1.2D-09, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.402061 1 O pz 9 0.326446 1 O pz 10 0.239825 2 H s 12 -0.239825 3 H s 11 0.178257 2 H s 13 -0.178257 3 H s Vector 4 Occ=2.000000D+00 E=-2.689881D-01 MO Center= -7.6D-08, 4.0D-01, -4.9D-10, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.550333 1 O py 4 0.474422 1 O py 6 0.372744 1 O s Vector 5 Occ=2.000000D+00 E=-2.422802D-01 MO Center= -1.0D-08, 2.7D-01, -7.9D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.629021 1 O px 3 0.524574 1 O px Vector 6 Occ=0.000000D+00 E= 9.339419D-02 MO Center= 4.4D-09, -1.7D-01, 8.2D-09, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.072650 1 O s 11 -0.827882 2 H s 13 -0.827882 3 H s 8 -0.349387 1 O py 4 -0.198886 1 O py Vector 7 Occ=0.000000D+00 E= 2.051301D-01 MO Center= 8.5D-09, -1.6D-01, -1.0D-08, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.088201 2 H s 13 -1.088201 3 H s 9 -0.776441 1 O pz 5 -0.354811 1 O pz Vector 8 Occ=0.000000D+00 E= 8.694167D-01 MO Center= 1.7D-08, -2.0D-01, 1.0D-08, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.933889 2 H s 12 0.933889 3 H s 11 -0.593801 2 H s 13 -0.593801 3 H s 8 0.187287 1 O py Vector 9 Occ=0.000000D+00 E= 1.072015D+00 MO Center= 1.2D-10, 7.0D-03, -7.4D-09, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.970870 2 H s 12 -0.970870 3 H s 11 -0.681374 2 H s 13 0.681374 3 H s 5 -0.388374 1 O pz 9 -0.303494 1 O pz Vector 10 Occ=0.000000D+00 E= 1.453722D+00 MO Center= 1.4D-08, 2.7D-01, -7.9D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.027604 1 O px 7 -0.967202 1 O px Vector 11 Occ=0.000000D+00 E= 1.480891D+00 MO Center= -4.7D-08, 3.5D-01, -6.2D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.049736 1 O py 4 1.024033 1 O py 6 0.178750 1 O s Vector 12 Occ=0.000000D+00 E= 1.757737D+00 MO Center= -1.9D-08, 3.9D-01, -3.8D-10, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.693555 1 O pz 5 -1.008846 1 O pz 11 -0.444669 2 H s 13 0.444669 3 H s 10 -0.425406 2 H s 12 0.425406 3 H s Vector 13 Occ=0.000000D+00 E= 2.719161D+00 MO Center= -4.0D-09, 1.7D-01, -1.4D-09, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.939848 1 O s 2 -1.634637 1 O s 11 -0.396507 2 H s 13 -0.396507 3 H s 8 -0.261918 1 O py 10 -0.161343 2 H s 12 -0.161343 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -0.000000 0.514435 -0.000000 0.000000 -0.064894 -0.000000 2 H 0.000000 -0.230302 1.660505 -0.000000 0.032447 0.006110 3 H 0.000000 -0.230302 -1.660505 -0.000000 0.032447 -0.006110 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 7 neb: final energy -75.956800549188699 neb: running bead 8 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.423D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 224009 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1194623 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9732344011 6.29D-02 3.83D-02 51.0 2 -75.9735059232 2.00D-03 1.43D-03 51.2 3 -75.9735062395 5.75D-06 3.00D-06 51.5 Total DFT energy = -75.973506239492 One electron energy = -121.951505436305 Coulomb energy = 44.766231612988 Exchange-Corr. energy = -7.534846378877 Nuclear repulsion energy = 8.746613962701 Numeric. integr. density = 10.000000577691 Total iterative time = 1.0s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.688700D-01 MO Center= 1.3D-09, 1.0D-01, 4.8D-10, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.689109 1 O s 1 -0.227146 1 O s 2 0.217522 1 O s Vector 3 Occ=2.000000D+00 E=-4.936151D-01 MO Center= -1.8D-10, 7.7D-02, -1.6D-10, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.404667 1 O pz 9 0.345425 1 O pz 10 0.230170 2 H s 12 -0.230170 3 H s 11 0.210126 2 H s 13 -0.210126 3 H s Vector 4 Occ=2.000000D+00 E=-3.203916D-01 MO Center= -1.9D-09, 4.1D-01, 3.9D-10, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.478857 1 O py 6 0.466440 1 O s 4 0.439378 1 O py Vector 5 Occ=2.000000D+00 E=-2.549132D-01 MO Center= -5.4D-10, 3.2D-01, 4.5D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623495 1 O px 3 0.530426 1 O px Vector 6 Occ=0.000000D+00 E= 8.397418D-02 MO Center= 1.2D-11, -3.2D-01, -3.3D-09, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.941262 1 O s 11 -0.794857 2 H s 13 -0.794857 3 H s 8 -0.466605 1 O py 4 -0.267448 1 O py Vector 7 Occ=0.000000D+00 E= 1.746469D-01 MO Center= 1.9D-10, -2.5D-01, 3.3D-09, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.022352 2 H s 13 -1.022352 3 H s 9 -0.732112 1 O pz 5 -0.374392 1 O pz Vector 8 Occ=0.000000D+00 E= 9.222147D-01 MO Center= 8.9D-11, -1.6D-01, -5.3D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.937743 2 H s 12 -0.937743 3 H s 11 -0.827247 2 H s 13 0.827247 3 H s 5 -0.228104 1 O pz 9 -0.220002 1 O pz Vector 9 Occ=0.000000D+00 E= 9.529792D-01 MO Center= 1.2D-10, -3.1D-01, 4.7D-09, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.931756 2 H s 12 0.931756 3 H s 11 -0.589956 2 H s 13 -0.589956 3 H s 4 0.294239 1 O py Vector 10 Occ=0.000000D+00 E= 1.439952D+00 MO Center= 1.4D-10, 3.2D-01, 4.5D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024595 1 O px 7 -0.970773 1 O px Vector 11 Occ=0.000000D+00 E= 1.522245D+00 MO Center= -1.3D-09, 4.7D-01, 5.0D-10, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.150262 1 O py 4 -0.991697 1 O py 10 0.294697 2 H s 12 0.294697 3 H s Vector 12 Occ=0.000000D+00 E= 1.654171D+00 MO Center= -5.4D-10, 3.9D-01, 4.6D-10, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.436575 1 O pz 5 -1.032785 1 O pz 11 -0.431520 2 H s 13 0.431520 3 H s 10 -0.228406 2 H s 12 0.228406 3 H s Vector 13 Occ=0.000000D+00 E= 2.719865D+00 MO Center= 1.5D-10, 1.4D-01, 4.7D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.905954 1 O s 2 -1.624095 1 O s 8 -0.449378 1 O py 11 -0.339296 2 H s 13 -0.339296 3 H s 10 -0.259141 2 H s 12 -0.259141 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -0.000000 0.601233 0.000000 -0.000000 0.001523 0.000000 2 H 0.000000 -0.529660 1.527298 0.000000 -0.000762 0.010948 3 H 0.000000 -0.529660 -1.527298 0.000000 -0.000762 -0.010948 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 8 neb: final energy -75.973506239492252 neb: running bead 9 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.660D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 224009 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1194623 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9737444987 4.60D-02 1.89D-02 52.1 2 -75.9738692035 1.33D-03 6.58D-04 52.3 3 -75.9738693968 5.96D-06 3.46D-06 52.6 Total DFT energy = -75.973869396753 One electron energy = -121.957559795976 Coulomb energy = 44.756702302652 Exchange-Corr. energy = -7.534772688620 Nuclear repulsion energy = 8.761760785191 Numeric. integr. density = 10.000001359240 Total iterative time = 0.9s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.732723D-01 MO Center= -7.3D-08, -3.3D-02, -1.9D-10, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.687429 1 O s 1 -0.226594 1 O s 2 0.217004 1 O s Vector 3 Occ=2.000000D+00 E=-4.887757D-01 MO Center= 1.3D-08, -5.5D-02, 3.6D-10, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.406494 1 O pz 9 0.348009 1 O pz 10 0.229423 2 H s 12 -0.229423 3 H s 11 0.214174 2 H s 13 -0.214174 3 H s Vector 4 Occ=2.000000D+00 E=-3.283900D-01 MO Center= 1.5D-07, 2.8D-01, 3.8D-10, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.476794 1 O s 8 0.469792 1 O py 4 0.435067 1 O py Vector 5 Occ=2.000000D+00 E=-2.568998D-01 MO Center= -1.4D-09, 1.9D-01, 2.0D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623008 1 O px 3 0.530940 1 O px Vector 6 Occ=0.000000D+00 E= 8.434468D-02 MO Center= 4.4D-09, -4.7D-01, 1.2D-09, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.932820 1 O s 11 -0.793014 2 H s 13 -0.793014 3 H s 8 -0.478072 1 O py 4 -0.273115 1 O py Vector 7 Occ=0.000000D+00 E= 1.727474D-01 MO Center= -1.3D-08, -3.9D-01, -2.0D-09, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.026924 2 H s 13 -1.026924 3 H s 9 -0.726211 1 O pz 5 -0.374598 1 O pz Vector 8 Occ=0.000000D+00 E= 9.079287D-01 MO Center= -6.6D-09, -3.1D-01, 3.9D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.934250 2 H s 12 -0.934250 3 H s 11 -0.843939 2 H s 13 0.843939 3 H s 9 -0.218474 1 O pz 5 -0.209027 1 O pz Vector 9 Occ=0.000000D+00 E= 9.694273D-01 MO Center= -7.2D-09, -4.4D-01, -3.7D-09, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.931798 2 H s 12 0.931798 3 H s 11 -0.584164 2 H s 13 -0.584164 3 H s 4 0.321180 1 O py Vector 10 Occ=0.000000D+00 E= 1.438159D+00 MO Center= -1.0D-08, 1.9D-01, 2.0D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024329 1 O px 7 -0.971086 1 O px Vector 11 Occ=0.000000D+00 E= 1.530782D+00 MO Center= 9.2D-08, 3.5D-01, 5.2D-10, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.167905 1 O py 4 -0.983445 1 O py 10 0.323418 2 H s 12 0.323418 3 H s 2 -0.151405 1 O s Vector 12 Occ=0.000000D+00 E= 1.643004D+00 MO Center= 3.6D-08, 2.6D-01, 1.6D-10, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.413853 1 O pz 5 -1.034134 1 O pz 11 -0.442807 2 H s 13 0.442807 3 H s 10 -0.203644 2 H s 12 0.203644 3 H s Vector 13 Occ=0.000000D+00 E= 2.725531D+00 MO Center= -9.8D-09, 4.7D-03, -2.7D-11, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.912106 1 O s 2 -1.623635 1 O s 8 -0.482838 1 O py 11 -0.333399 2 H s 13 -0.333399 3 H s 10 -0.278544 2 H s 12 -0.278544 3 H s 4 0.158959 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 0.365153 0.000000 -0.000000 0.007889 -0.000000 2 H -0.000000 -0.812493 1.489574 0.000000 -0.003945 0.004466 3 H -0.000000 -0.812493 -1.489574 0.000000 -0.003945 -0.004466 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 9 neb: final energy -75.973869396752519 neb: sum0,sum0_old= 1.7440720512417384E-003 6.4683459147012283E-003 1 T 1.0000000000000002 neb: Path Energy # 5 ---------------------------- neb: 1 -75.970000166349948 neb: 2 -75.973853868668755 neb: 3 -75.973545328886502 neb: 4 -75.956915883066756 neb: 5 -75.925044784202626 neb: 6 -75.925035622958177 neb: 7 -75.956800549188699 neb: 8 -75.973506239492252 neb: 9 -75.973869396752519 neb: 10 -75.970000163962553 XYZ FILE for bead_list:bead_list ------------------------------------------ 3 energy= -75.970000166349948 O 0.000000 -0.022939 0.000000 H 0.000000 0.550469 0.754065 H 0.000000 0.550469 -0.754065 3 energy= -75.973853868668755 O 0.000000 -0.191168 0.000000 H -0.000000 0.435171 0.786053 H -0.000000 0.435171 -0.786053 3 energy= -75.973545328886502 O 0.000000 -0.317626 0.000000 H -0.000000 0.283161 0.807044 H -0.000000 0.283161 -0.807044 3 energy= -75.956915883066756 O 0.000000 -0.272762 -0.000000 H -0.000000 0.122251 0.878556 H -0.000000 0.122251 -0.878556 3 energy= -75.925044784202626 O 0.000000 -0.092721 0.000000 H -0.000000 0.035445 0.926417 H -0.000000 0.035445 -0.926417 3 energy= -75.925035622958177 O 0.000000 0.092618 0.000000 H -0.000000 -0.035428 0.926421 H -0.000000 -0.035428 -0.926421 3 energy= -75.956800549188699 O -0.000000 0.272227 -0.000000 H 0.000000 -0.121871 0.878701 H 0.000000 -0.121871 -0.878701 3 energy= -75.973506239492252 O -0.000000 0.318159 0.000000 H 0.000000 -0.280284 0.808211 H 0.000000 -0.280284 -0.808211 3 energy= -75.973869396752519 O 0.000000 0.193231 0.000000 H -0.000000 -0.429953 0.788248 H -0.000000 -0.429953 -0.788248 3 energy= -75.970000163962553 O 0.000000 0.022939 0.000000 H 0.000000 -0.550469 0.754065 H 0.000000 -0.550469 -0.754065 neb: imax,Gmax= 51 1.0256541193604207E-002 NEB Method algorithm = 0 maxiter = 10 nbeads = 10 nhist = 5 natoms = 3 stepsize = 0.100E+01 trust = 0.100E+00 kbeads = 0.100E+00 Gmax tolerance = 0.450E-03 Grms tolerance = 0.300E-03 Xmax tolerance = 0.180E-03 Xrms tolerance = 0.120E-03 Step Intrinsic E Mid-Point E Minimum E Maximum E Gmax Grms Xrms Xmax Walltime ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- -------- @neb 5 -75.959613 -75.925045 -75.973869 -75.925036 0.10257 0.00464 0.03197 0.20350 1152.8 neb: iteration # 6 6 neb: using fixed point neb: ||,= 8.1490542860991402E-003 2.5807754588668950E-003 neb: running internal beads neb: running bead 2 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.423D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 224009 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1194623 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9738911143 2.76D-02 1.31D-02 53.7 2 -75.9739476801 9.66D-05 5.37D-05 53.9 Total DFT energy = -75.973947680119 One electron energy = -122.097549180632 Coulomb energy = 44.825326757322 Exchange-Corr. energy = -7.540974297937 Nuclear repulsion energy = 8.839249041129 Numeric. integr. density = 10.000001371606 Total iterative time = 1.1s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.769279D-01 MO Center= -4.9D-10, 3.8D-02, 4.3D-10, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.684906 1 O s 1 -0.226210 1 O s 2 0.216629 1 O s Vector 3 Occ=2.000000D+00 E=-4.915607D-01 MO Center= 8.4D-11, 5.7D-02, 7.7D-11, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.407620 1 O pz 9 0.346645 1 O pz 10 0.231055 2 H s 12 -0.231055 3 H s 11 0.212266 2 H s 13 -0.212266 3 H s Vector 4 Occ=2.000000D+00 E=-3.285914D-01 MO Center= 9.8D-10, -2.8D-01, 6.4D-10, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 -0.478743 1 O s 8 0.470390 1 O py 4 0.435719 1 O py Vector 5 Occ=2.000000D+00 E=-2.572796D-01 MO Center= -7.4D-12, -1.9D-01, 5.8D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623308 1 O px 3 0.530623 1 O px Vector 6 Occ=0.000000D+00 E= 8.740326D-02 MO Center= 3.1D-11, 4.8D-01, -1.1D-09, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.945790 1 O s 11 -0.799445 2 H s 13 -0.799445 3 H s 8 0.476095 1 O py 4 0.270150 1 O py Vector 7 Occ=0.000000D+00 E= 1.764757D-01 MO Center= -9.0D-11, 4.0D-01, 8.2D-10, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.042238 2 H s 13 -1.042238 3 H s 9 -0.728688 1 O pz 5 -0.372743 1 O pz Vector 8 Occ=0.000000D+00 E= 9.102704D-01 MO Center= -3.9D-11, 3.0D-01, -2.6D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.937225 2 H s 12 -0.937225 3 H s 11 -0.834210 2 H s 13 0.834210 3 H s 9 -0.240613 1 O pz 5 -0.207159 1 O pz Vector 9 Occ=0.000000D+00 E= 9.788703D-01 MO Center= -4.7D-11, 4.4D-01, 2.0D-09, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.936951 2 H s 12 0.936951 3 H s 11 -0.575177 2 H s 13 -0.575177 3 H s 4 -0.324915 1 O py Vector 10 Occ=0.000000D+00 E= 1.438185D+00 MO Center= -8.7D-11, -1.9D-01, 5.8D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024493 1 O px 7 -0.970893 1 O px Vector 11 Occ=0.000000D+00 E= 1.529462D+00 MO Center= 6.3D-10, -3.5D-01, 6.3D-10, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.173216 1 O py 4 -0.982607 1 O py 10 -0.325861 2 H s 12 -0.325861 3 H s 6 0.155812 1 O s Vector 12 Occ=0.000000D+00 E= 1.642245D+00 MO Center= 2.4D-10, -2.5D-01, 7.4D-10, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.418917 1 O pz 5 -1.034896 1 O pz 11 -0.457998 2 H s 13 0.457998 3 H s 10 -0.196903 2 H s 12 0.196903 3 H s Vector 13 Occ=0.000000D+00 E= 2.731807D+00 MO Center= -7.2D-11, -1.5D-03, 3.9D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.929556 1 O s 2 -1.626745 1 O s 8 0.489660 1 O py 11 -0.338569 2 H s 13 -0.338569 3 H s 10 -0.283161 2 H s 12 -0.283161 3 H s 4 -0.157842 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.359506 0.000000 -0.000000 -0.000863 -0.000000 2 H -0.000000 0.809866 1.474992 0.000000 0.000431 -0.001670 3 H -0.000000 0.809866 -1.474992 0.000000 0.000431 0.001670 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 2 neb: final energy -75.973947680118769 neb: running bead 3 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.423D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 224009 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1194623 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9738545324 2.75D-02 1.05D-02 54.3 2 -75.9738963715 6.80D-05 3.28D-05 54.6 Total DFT energy = -75.973896371504 One electron energy = -122.084373697103 Coulomb energy = 44.826573075952 Exchange-Corr. energy = -7.540605969929 Nuclear repulsion energy = 8.824510219575 Numeric. integr. density = 10.000001124262 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.738841D-01 MO Center= -5.4D-09, -1.0D-01, 2.4D-10, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.686204 1 O s 1 -0.226598 1 O s 2 0.216990 1 O s Vector 3 Occ=2.000000D+00 E=-4.944977D-01 MO Center= 9.0D-10, -8.3D-02, 9.9D-11, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.406406 1 O pz 9 0.345065 1 O pz 10 0.231449 2 H s 12 -0.231449 3 H s 11 0.209761 2 H s 13 -0.209761 3 H s Vector 4 Occ=2.000000D+00 E=-3.235875D-01 MO Center= 1.1D-08, -4.2D-01, 4.7D-10, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.476081 1 O py 6 -0.472001 1 O s 4 0.438379 1 O py Vector 5 Occ=2.000000D+00 E=-2.560312D-01 MO Center= -7.1D-11, -3.3D-01, 4.0D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623586 1 O px 3 0.530330 1 O px Vector 6 Occ=0.000000D+00 E= 8.710576D-02 MO Center= 2.5D-10, 3.2D-01, -4.9D-10, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.950408 1 O s 11 -0.800376 2 H s 13 -0.800376 3 H s 8 0.469178 1 O py 4 0.266844 1 O py Vector 7 Occ=0.000000D+00 E= 1.773632D-01 MO Center= -9.8D-10, 2.5D-01, 2.0D-10, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.037980 2 H s 13 -1.037980 3 H s 9 -0.732163 1 O pz 5 -0.372721 1 O pz Vector 8 Occ=0.000000D+00 E= 9.191744D-01 MO Center= -4.0D-10, 1.5D-01, -1.4D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.939483 2 H s 12 -0.939483 3 H s 11 -0.824203 2 H s 13 0.824203 3 H s 9 -0.240850 1 O pz 5 -0.219006 1 O pz Vector 9 Occ=0.000000D+00 E= 9.677645D-01 MO Center= -6.4D-10, 3.0D-01, 1.0D-09, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.936685 2 H s 12 0.936685 3 H s 11 -0.579134 2 H s 13 -0.579134 3 H s 4 -0.307401 1 O py Vector 10 Occ=0.000000D+00 E= 1.439287D+00 MO Center= -9.5D-10, -3.3D-01, 4.0D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024645 1 O px 7 -0.970715 1 O px Vector 11 Occ=0.000000D+00 E= 1.524177D+00 MO Center= 6.7D-09, -4.8D-01, 4.9D-10, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.161411 1 O py 4 -0.988100 1 O py 10 -0.307204 2 H s 12 -0.307204 3 H s 6 0.157241 1 O s Vector 12 Occ=0.000000D+00 E= 1.648868D+00 MO Center= 2.6D-09, -3.9D-01, 4.9D-10, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.432843 1 O pz 5 -1.034082 1 O pz 11 -0.449938 2 H s 13 0.449938 3 H s 10 -0.212576 2 H s 12 0.212576 3 H s Vector 13 Occ=0.000000D+00 E= 2.727797D+00 MO Center= -6.5D-10, -1.4D-01, 2.5D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.924332 1 O s 2 -1.626827 1 O s 8 0.467935 1 O py 11 -0.341988 2 H s 13 -0.341988 3 H s 10 -0.270419 2 H s 12 -0.270419 3 H s 4 -0.151095 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.614165 0.000000 -0.000000 0.002364 -0.000000 2 H -0.000000 0.526985 1.499496 0.000000 -0.001182 0.002885 3 H -0.000000 0.526985 -1.499496 0.000000 -0.001182 -0.002885 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 3 neb: final energy -75.973896371504395 neb: running bead 4 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.477D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 224009 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1194623 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9583355501 2.95D-02 1.50D-02 55.6 2 -75.9584270744 1.74D-04 8.83D-05 55.8 Total DFT energy = -75.958427074428 One electron energy = -122.589257111164 Coulomb energy = 45.170061349427 Exchange-Corr. energy = -7.563269268678 Nuclear repulsion energy = 9.024037955988 Numeric. integr. density = 10.000001143254 Total iterative time = 1.1s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.548586D-01 MO Center= -2.6D-08, -1.2D-01, 1.9D-09, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.685676 1 O s 1 -0.228731 1 O s 2 0.219067 1 O s Vector 3 Occ=2.000000D+00 E=-5.321223D-01 MO Center= 4.4D-09, -1.2D-01, -1.0D-09, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.401183 1 O pz 9 0.328305 1 O pz 10 0.238488 2 H s 12 -0.238488 3 H s 11 0.181296 2 H s 13 -0.181296 3 H s Vector 4 Occ=2.000000D+00 E=-2.714568D-01 MO Center= 8.5D-08, -4.1D-01, 6.6D-10, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.545211 1 O py 4 0.471827 1 O py 6 -0.381130 1 O s Vector 5 Occ=2.000000D+00 E=-2.426212D-01 MO Center= -4.0D-08, -2.9D-01, 8.7D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.628558 1 O px 3 0.525066 1 O px Vector 6 Occ=0.000000D+00 E= 9.063251D-02 MO Center= -6.6D-09, 1.6D-01, -7.3D-09, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.056366 1 O s 11 -0.822167 2 H s 13 -0.822167 3 H s 8 0.359464 1 O py 4 0.205600 1 O py Vector 7 Occ=0.000000D+00 E= 2.018595D-01 MO Center= -7.2D-09, 1.5D-01, 8.9D-09, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.076312 2 H s 13 -1.076312 3 H s 9 -0.773622 1 O pz 5 -0.357722 1 O pz Vector 8 Occ=0.000000D+00 E= 8.713570D-01 MO Center= 7.5D-09, 1.9D-01, -9.7D-09, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.932222 2 H s 12 0.932222 3 H s 11 -0.599418 2 H s 13 -0.599418 3 H s 8 -0.181099 1 O py Vector 9 Occ=0.000000D+00 E= 1.056432D+00 MO Center= -3.8D-10, -5.9D-03, 7.1D-09, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.966029 2 H s 12 -0.966029 3 H s 11 -0.695372 2 H s 13 0.695372 3 H s 5 -0.376743 1 O pz 9 -0.286874 1 O pz Vector 10 Occ=0.000000D+00 E= 1.453006D+00 MO Center= -8.2D-09, -2.9D-01, 8.7D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.027352 1 O px 7 -0.967503 1 O px Vector 11 Occ=0.000000D+00 E= 1.482812D+00 MO Center= 3.9D-08, -3.7D-01, 7.5D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.054796 1 O py 4 1.022937 1 O py 6 -0.176064 1 O s Vector 12 Occ=0.000000D+00 E= 1.751775D+00 MO Center= 1.7D-08, -4.1D-01, 5.8D-10, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.668046 1 O pz 5 -1.011507 1 O pz 11 -0.434417 2 H s 13 0.434417 3 H s 10 -0.412372 2 H s 12 0.412372 3 H s Vector 13 Occ=0.000000D+00 E= 2.715907D+00 MO Center= -4.8D-10, -1.8D-01, 1.3D-09, r^2= 7.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.929478 1 O s 2 -1.632837 1 O s 11 -0.390085 2 H s 13 -0.390085 3 H s 8 0.270698 1 O py 10 -0.165632 2 H s 12 -0.165632 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.542464 0.000000 -0.000000 0.059119 0.000000 2 H -0.000000 0.229431 1.663785 0.000000 -0.029560 0.011557 3 H -0.000000 0.229431 -1.663785 0.000000 -0.029560 -0.011557 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 4 neb: final energy -75.958427074427647 neb: running bead 5 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.423D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 224009 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1194623 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9254529827 2.84D-02 1.85D-02 56.9 2 -75.9255034691 4.87D-05 3.57D-05 57.2 Total DFT energy = -75.925503469086 One electron energy = -123.163269255338 Coulomb energy = 45.560746111556 Exchange-Corr. energy = -7.584119913564 Nuclear repulsion energy = 9.261139588261 Numeric. integr. density = 10.000000671417 Total iterative time = 1.1s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.283482D-01 MO Center= -9.3D-09, -2.9D-02, -4.9D-09, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.683301 1 O s 1 -0.231317 1 O s 2 0.221566 1 O s Vector 3 Occ=2.000000D+00 E=-5.588267D-01 MO Center= 8.0D-10, -4.0D-02, 2.9D-09, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.399813 1 O pz 9 0.325229 1 O pz 10 0.237787 2 H s 12 -0.237787 3 H s 11 0.158662 2 H s 13 -0.158662 3 H s Vector 4 Occ=2.000000D+00 E=-2.298372D-01 MO Center= 1.3D-08, -1.6D-01, -1.7D-09, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.624198 1 O py 4 0.512140 1 O py Vector 5 Occ=2.000000D+00 E=-2.277482D-01 MO Center= 4.7D-09, -9.5D-02, -1.8D-09, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.634298 1 O px 3 0.518949 1 O px Vector 6 Occ=0.000000D+00 E= 9.177760D-02 MO Center= -2.8D-09, 5.8D-02, 1.9D-08, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.169433 1 O s 11 -0.825231 2 H s 13 -0.825231 3 H s 10 -0.173956 2 H s 12 -0.173956 3 H s Vector 7 Occ=0.000000D+00 E= 2.227017D-01 MO Center= -1.7D-09, 6.5D-02, -2.3D-08, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.126069 2 H s 13 -1.126069 3 H s 9 -0.807326 1 O pz 5 -0.334914 1 O pz Vector 8 Occ=0.000000D+00 E= 7.878470D-01 MO Center= -3.9D-09, 8.2D-02, 1.5D-08, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.904165 2 H s 12 0.904165 3 H s 11 -0.642109 2 H s 13 -0.642109 3 H s Vector 9 Occ=0.000000D+00 E= 1.226939D+00 MO Center= 3.1D-11, -8.1D-03, -9.4D-09, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.922935 2 H s 12 -0.922935 3 H s 11 -0.623762 2 H s 13 0.623762 3 H s 5 -0.606368 1 O pz Vector 10 Occ=0.000000D+00 E= 1.468553D+00 MO Center= -3.1D-09, -9.5D-02, -1.8D-09, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.030455 1 O px 7 -0.963749 1 O px Vector 11 Occ=0.000000D+00 E= 1.471194D+00 MO Center= 8.2D-09, -1.2D-01, -1.8D-09, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.030723 1 O py 8 -0.972431 1 O py Vector 12 Occ=0.000000D+00 E= 1.974402D+00 MO Center= 4.1D-09, -1.8D-01, 4.7D-10, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 2.049994 1 O pz 5 -0.927192 1 O pz 10 -0.751354 2 H s 12 0.751354 3 H s 11 -0.436107 2 H s 13 0.436107 3 H s Vector 13 Occ=0.000000D+00 E= 2.723222D+00 MO Center= 1.7D-09, -6.5D-02, -3.4D-09, r^2= 8.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.933319 1 O s 2 -1.632446 1 O s 11 -0.425915 2 H s 13 -0.425915 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.179227 -0.000000 -0.000000 0.040367 -0.000000 2 H -0.000000 0.070250 1.764627 0.000000 -0.020183 -0.001365 3 H -0.000000 0.070250 -1.764627 0.000000 -0.020183 0.001365 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 5 neb: final energy -75.925503469085584 neb: running bead 6 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.627D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 224009 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1194623 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9254360521 2.83D-02 1.84D-02 58.0 2 -75.9254860506 4.77D-05 3.50D-05 58.3 Total DFT energy = -75.925486050595 One electron energy = -123.163708147583 Coulomb energy = 45.561003035714 Exchange-Corr. energy = -7.584135730640 Nuclear repulsion energy = 9.261354791914 Numeric. integr. density = 10.000000668327 Total iterative time = 1.0s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.283380D-01 MO Center= -4.0D-08, 2.9D-02, -9.7D-09, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.683298 1 O s 1 -0.231319 1 O s 2 0.221568 1 O s Vector 3 Occ=2.000000D+00 E=-5.588427D-01 MO Center= 9.6D-09, 4.0D-02, 6.0D-09, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.399816 1 O pz 9 0.325229 1 O pz 10 0.237786 2 H s 12 -0.237786 3 H s 11 0.158648 2 H s 13 -0.158648 3 H s Vector 4 Occ=2.000000D+00 E=-2.298248D-01 MO Center= 4.4D-07, 1.6D-01, -3.4D-09, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.624235 1 O py 4 0.512160 1 O py Vector 5 Occ=2.000000D+00 E=-2.277436D-01 MO Center= -3.3D-07, 9.5D-02, -3.5D-09, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.634301 1 O px 3 0.518947 1 O px Vector 6 Occ=0.000000D+00 E= 9.178515D-02 MO Center= -4.6D-08, -5.8D-02, 3.6D-08, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.169503 1 O s 11 -0.825239 2 H s 13 -0.825239 3 H s 10 -0.173970 2 H s 12 -0.173970 3 H s Vector 7 Occ=0.000000D+00 E= 2.227130D-01 MO Center= -2.0D-08, -6.5D-02, -4.4D-08, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.126105 2 H s 13 -1.126105 3 H s 9 -0.807342 1 O pz 5 -0.334899 1 O pz Vector 8 Occ=0.000000D+00 E= 7.878175D-01 MO Center= 4.8D-09, -8.2D-02, 3.0D-08, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.904153 2 H s 12 0.904153 3 H s 11 -0.642119 2 H s 13 -0.642119 3 H s Vector 9 Occ=0.000000D+00 E= 1.227040D+00 MO Center= 3.7D-10, 8.1D-03, -1.8D-08, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.922888 2 H s 12 -0.922888 3 H s 11 -0.623737 2 H s 13 0.623737 3 H s 5 -0.606500 1 O pz Vector 10 Occ=0.000000D+00 E= 1.468559D+00 MO Center= -1.5D-08, 9.5D-02, -3.5D-09, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.030457 1 O px 7 -0.963748 1 O px Vector 11 Occ=0.000000D+00 E= 1.471190D+00 MO Center= 9.8D-08, 1.2D-01, -3.6D-09, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.030723 1 O py 8 -0.972399 1 O py Vector 12 Occ=0.000000D+00 E= 1.974557D+00 MO Center= 4.9D-08, 1.8D-01, 8.7D-10, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 2.050246 1 O pz 5 -0.927124 1 O pz 10 -0.751565 2 H s 12 0.751565 3 H s 11 -0.436132 2 H s 13 0.436132 3 H s Vector 13 Occ=0.000000D+00 E= 2.723234D+00 MO Center= -4.5D-09, 6.4D-02, -6.6D-09, r^2= 8.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.933339 1 O s 2 -1.632449 1 O s 11 -0.425939 2 H s 13 -0.425939 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 0.178887 -0.000000 -0.000000 -0.040308 -0.000000 2 H -0.000000 -0.070158 1.764645 0.000000 0.020154 -0.001387 3 H -0.000000 -0.070158 -1.764645 0.000000 0.020154 0.001387 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 6 neb: final energy -75.925486050595211 neb: running bead 7 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.893D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 224009 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1194623 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9581688228 2.91D-02 1.49D-02 58.7 2 -75.9582567123 1.67D-04 8.50D-05 59.0 Total DFT energy = -75.958256712328 One electron energy = -122.594216985889 Coulomb energy = 45.173163956907 Exchange-Corr. energy = -7.563476438938 Nuclear repulsion energy = 9.026272755593 Numeric. integr. density = 10.000001162686 Total iterative time = 0.6s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.547533D-01 MO Center= 8.1D-08, 1.2D-01, 2.9D-09, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.685637 1 O s 1 -0.228742 1 O s 2 0.219078 1 O s Vector 3 Occ=2.000000D+00 E=-5.323621D-01 MO Center= -3.1D-08, 1.2D-01, -1.6D-09, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.401179 1 O pz 9 0.328219 1 O pz 10 0.238527 2 H s 12 -0.238527 3 H s 11 0.181119 2 H s 13 -0.181119 3 H s Vector 4 Occ=2.000000D+00 E=-2.711457D-01 MO Center= -7.7D-07, 4.1D-01, 9.4D-10, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.545701 1 O py 4 0.472067 1 O py 6 0.380294 1 O s Vector 5 Occ=2.000000D+00 E=-2.425335D-01 MO Center= 4.6D-07, 2.9D-01, 1.3D-09, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.628595 1 O px 3 0.525026 1 O px Vector 6 Occ=0.000000D+00 E= 9.067331D-02 MO Center= 1.4D-07, -1.6D-01, -1.1D-08, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.057209 1 O s 11 -0.822306 2 H s 13 -0.822306 3 H s 8 -0.358528 1 O py 4 -0.205062 1 O py Vector 7 Occ=0.000000D+00 E= 2.020346D-01 MO Center= 5.1D-08, -1.5D-01, 1.3D-08, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.076754 2 H s 13 -1.076754 3 H s 9 -0.773865 1 O pz 5 -0.357569 1 O pz Vector 8 Occ=0.000000D+00 E= 8.707927D-01 MO Center= 3.2D-11, -1.9D-01, -1.4D-08, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.932128 2 H s 12 0.932128 3 H s 11 -0.599525 2 H s 13 -0.599525 3 H s 8 0.181040 1 O py Vector 9 Occ=0.000000D+00 E= 1.057540D+00 MO Center= 2.6D-09, 6.2D-03, 1.1D-08, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.966129 2 H s 12 -0.966129 3 H s 11 -0.694592 2 H s 13 0.694592 3 H s 5 -0.377989 1 O pz 9 -0.286981 1 O pz Vector 10 Occ=0.000000D+00 E= 1.453101D+00 MO Center= -3.2D-08, 2.9D-01, 1.3D-09, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.027373 1 O px 7 -0.967479 1 O px Vector 11 Occ=0.000000D+00 E= 1.482659D+00 MO Center= -2.5D-07, 3.7D-01, 1.1D-09, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.054184 1 O py 4 1.023049 1 O py 6 0.175965 1 O s Vector 12 Occ=0.000000D+00 E= 1.752663D+00 MO Center= -1.2D-07, 4.0D-01, 8.3D-10, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.670081 1 O pz 5 -1.011218 1 O pz 11 -0.434514 2 H s 13 0.434514 3 H s 10 -0.414011 2 H s 12 0.414011 3 H s Vector 13 Occ=0.000000D+00 E= 2.715943D+00 MO Center= 2.2D-08, 1.8D-01, 2.0D-09, r^2= 7.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.929636 1 O s 2 -1.632869 1 O s 11 -0.390399 2 H s 13 -0.390399 3 H s 8 -0.269553 1 O py 10 -0.165086 2 H s 12 -0.165086 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -0.000000 0.540837 0.000000 -0.000000 -0.059405 0.000000 2 H 0.000000 -0.228443 1.664451 0.000000 0.029702 0.011461 3 H 0.000000 -0.228443 -1.664451 0.000000 0.029702 -0.011461 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 7 neb: final energy -75.958256712327696 neb: running bead 8 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.423D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 224009 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1194623 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9738312703 2.68D-02 1.01D-02 59.6 2 -75.9738709408 6.48D-05 3.12D-05 59.8 Total DFT energy = -75.973870940843 One electron energy = -122.088050895127 Coulomb energy = 44.829349340097 Exchange-Corr. energy = -7.540794217592 Nuclear repulsion energy = 8.825624831779 Numeric. integr. density = 10.000001121193 Total iterative time = 0.7s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.736428D-01 MO Center= -1.0D-08, 1.0D-01, 2.2D-10, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.686264 1 O s 1 -0.226631 1 O s 2 0.217021 1 O s Vector 3 Occ=2.000000D+00 E=-4.949612D-01 MO Center= 1.7D-09, 8.5D-02, 1.1D-10, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.406301 1 O pz 9 0.344823 1 O pz 10 0.231555 2 H s 12 -0.231555 3 H s 11 0.209388 2 H s 13 -0.209388 3 H s Vector 4 Occ=2.000000D+00 E=-3.229720D-01 MO Center= 2.1D-08, 4.2D-01, 4.6D-10, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.476814 1 O py 6 0.471219 1 O s 4 0.438735 1 O py Vector 5 Occ=2.000000D+00 E=-2.558883D-01 MO Center= -6.4D-10, 3.3D-01, 3.9D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623632 1 O px 3 0.530281 1 O px Vector 6 Occ=0.000000D+00 E= 8.717311D-02 MO Center= 4.8D-10, -3.2D-01, -3.4D-10, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.951465 1 O s 11 -0.800713 2 H s 13 -0.800713 3 H s 8 -0.468219 1 O py 4 -0.266312 1 O py Vector 7 Occ=0.000000D+00 E= 1.776142D-01 MO Center= -1.9D-09, -2.5D-01, 2.1D-11, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.038060 2 H s 13 -1.038060 3 H s 9 -0.732681 1 O pz 5 -0.372641 1 O pz Vector 8 Occ=0.000000D+00 E= 9.204086D-01 MO Center= -7.7D-10, -1.5D-01, -9.4D-10, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.939872 2 H s 12 -0.939872 3 H s 11 -0.822607 2 H s 13 0.822607 3 H s 9 -0.241674 1 O pz 5 -0.220448 1 O pz Vector 9 Occ=0.000000D+00 E= 9.667060D-01 MO Center= -1.3D-09, -3.0D-01, 6.0D-10, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.936821 2 H s 12 0.936821 3 H s 11 -0.579306 2 H s 13 -0.579306 3 H s 4 0.305357 1 O py Vector 10 Occ=0.000000D+00 E= 1.439427D+00 MO Center= -1.8D-09, 3.3D-01, 3.9D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024670 1 O px 7 -0.970685 1 O px Vector 11 Occ=0.000000D+00 E= 1.523488D+00 MO Center= 1.3D-08, 4.8D-01, 5.0D-10, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.160131 1 O py 4 -0.988731 1 O py 10 0.304975 2 H s 12 0.304975 3 H s 6 -0.157823 1 O s Vector 12 Occ=0.000000D+00 E= 1.649697D+00 MO Center= 5.0D-09, 3.9D-01, 4.7D-10, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.434822 1 O pz 5 -1.033997 1 O pz 11 -0.449515 2 H s 13 0.449515 3 H s 10 -0.214328 2 H s 12 0.214328 3 H s Vector 13 Occ=0.000000D+00 E= 2.727529D+00 MO Center= -1.2D-09, 1.4D-01, 2.3D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.924318 1 O s 2 -1.626943 1 O s 8 -0.465486 1 O py 11 -0.342595 2 H s 13 -0.342595 3 H s 10 -0.269012 2 H s 12 -0.269012 3 H s 4 0.150211 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 0.616301 0.000000 -0.000000 -0.003040 -0.000000 2 H -0.000000 -0.520991 1.501963 0.000000 0.001520 0.003203 3 H -0.000000 -0.520991 -1.501963 0.000000 0.001520 -0.003203 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 8 neb: final energy -75.973870940843156 neb: running bead 9 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.999D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 224009 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1194623 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9738984168 2.84D-02 1.35D-02 60.2 2 -75.9739573007 9.92D-05 5.47D-05 60.5 Total DFT energy = -75.973957300679 One electron energy = -122.108072831875 Coulomb energy = 44.831664856863 Exchange-Corr. energy = -7.541476177734 Nuclear repulsion energy = 8.843926852067 Numeric. integr. density = 10.000001456742 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.767834D-01 MO Center= -2.0D-08, -3.7D-02, 1.9D-10, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.684889 1 O s 1 -0.226238 1 O s 2 0.216654 1 O s Vector 3 Occ=2.000000D+00 E=-4.922797D-01 MO Center= 5.7D-08, -5.5D-02, 5.2D-10, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.407531 1 O pz 9 0.346266 1 O pz 10 0.231269 2 H s 12 -0.231269 3 H s 11 0.211693 2 H s 13 -0.211693 3 H s Vector 4 Occ=2.000000D+00 E=-3.278313D-01 MO Center= 4.2D-07, 2.8D-01, 9.3D-10, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.477868 1 O s 8 0.471329 1 O py 4 0.436192 1 O py Vector 5 Occ=2.000000D+00 E=-2.571228D-01 MO Center= -1.3D-08, 1.9D-01, 4.9D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623377 1 O px 3 0.530550 1 O px Vector 6 Occ=0.000000D+00 E= 8.764263D-02 MO Center= 1.9D-09, -4.7D-01, 1.8D-10, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.947679 1 O s 11 -0.800188 2 H s 13 -0.800188 3 H s 8 -0.474855 1 O py 4 -0.269376 1 O py Vector 7 Occ=0.000000D+00 E= 1.769425D-01 MO Center= -6.2D-08, -4.0D-01, -1.2D-09, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.042914 2 H s 13 -1.042914 3 H s 9 -0.729448 1 O pz 5 -0.372577 1 O pz Vector 8 Occ=0.000000D+00 E= 9.118520D-01 MO Center= -2.6D-08, -3.0D-01, -3.9D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.937862 2 H s 12 -0.937862 3 H s 11 -0.831724 2 H s 13 0.831724 3 H s 9 -0.242726 1 O pz 5 -0.208792 1 O pz Vector 9 Occ=0.000000D+00 E= 9.780256D-01 MO Center= -2.8D-07, -4.4D-01, 3.6D-09, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.937410 2 H s 12 0.937410 3 H s 11 -0.574951 2 H s 13 -0.574951 3 H s 4 0.322506 1 O py Vector 10 Occ=0.000000D+00 E= 1.438356D+00 MO Center= 2.8D-07, 1.9D-01, 4.9D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024531 1 O px 7 -0.970849 1 O px Vector 11 Occ=0.000000D+00 E= 1.528499D+00 MO Center= 6.3D-09, 3.5D-01, 5.1D-10, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.171846 1 O py 4 -0.983416 1 O py 10 0.323147 2 H s 12 0.323147 3 H s 6 -0.157129 1 O s Vector 12 Occ=0.000000D+00 E= 1.643168D+00 MO Center= 1.7D-07, 2.5D-01, 6.5D-10, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.421486 1 O pz 5 -1.034852 1 O pz 11 -0.458115 2 H s 13 0.458115 3 H s 10 -0.198669 2 H s 12 0.198669 3 H s Vector 13 Occ=0.000000D+00 E= 2.731736D+00 MO Center= 2.4D-07, 3.0D-03, 2.5D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.930329 1 O s 2 -1.627044 1 O s 8 -0.486866 1 O py 11 -0.339587 2 H s 13 -0.339587 3 H s 10 -0.281566 2 H s 12 -0.281566 3 H s 4 0.156689 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 0.360482 0.000000 0.000000 -0.000277 0.000000 2 H -0.000000 -0.803799 1.477532 -0.000000 0.000138 -0.001514 3 H -0.000000 -0.803799 -1.477532 -0.000000 0.000138 0.001514 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 9 neb: final energy -75.973957300679373 neb: sum0,sum0_old= 3.1182837066584079E-004 1.7440720512417384E-003 1 T 1.0000000000000002 neb: Path Energy # 6 ---------------------------- neb: 1 -75.970000166349948 neb: 2 -75.973947680118769 neb: 3 -75.973896371504395 neb: 4 -75.958427074427647 neb: 5 -75.925503469085584 neb: 6 -75.925486050595211 neb: 7 -75.958256712327696 neb: 8 -75.973870940843156 neb: 9 -75.973957300679373 neb: 10 -75.970000163962553 XYZ FILE for bead_list:bead_list ------------------------------------------ 3 energy= -75.970000166349948 O 0.000000 -0.022939 0.000000 H 0.000000 0.550469 0.754065 H 0.000000 0.550469 -0.754065 3 energy= -75.973947680118769 O 0.000000 -0.190242 0.000000 H -0.000000 0.428562 0.780532 H -0.000000 0.428562 -0.780532 3 energy= -75.973896371504395 O 0.000000 -0.325002 0.000000 H -0.000000 0.278869 0.793499 H -0.000000 0.278869 -0.793499 3 energy= -75.958427074427647 O 0.000000 -0.287060 0.000000 H -0.000000 0.121410 0.880437 H -0.000000 0.121410 -0.880437 3 energy= -75.925503469085584 O 0.000000 -0.094843 -0.000000 H -0.000000 0.037175 0.933800 H -0.000000 0.037175 -0.933800 3 energy= -75.925486050595211 O 0.000000 0.094663 -0.000000 H -0.000000 -0.037126 0.933809 H -0.000000 -0.037126 -0.933809 3 energy= -75.958256712327696 O -0.000000 0.286198 0.000000 H 0.000000 -0.120887 0.880789 H 0.000000 -0.120887 -0.880789 3 energy= -75.973870940843156 O 0.000000 0.326132 0.000000 H -0.000000 -0.275696 0.794804 H -0.000000 -0.275696 -0.794804 3 energy= -75.973957300679373 O 0.000000 0.190759 0.000000 H -0.000000 -0.425352 0.781876 H -0.000000 -0.425352 -0.781876 3 energy= -75.970000163962553 O 0.000000 0.022939 0.000000 H 0.000000 -0.550469 0.754065 H 0.000000 -0.550469 -0.754065 neb: imax,Gmax= 32 4.7623182473567286E-003 NEB Method algorithm = 0 maxiter = 10 nbeads = 10 nhist = 5 natoms = 3 stepsize = 0.100E+01 trust = 0.100E+00 kbeads = 0.100E+00 Gmax tolerance = 0.450E-03 Grms tolerance = 0.300E-03 Xmax tolerance = 0.180E-03 Xrms tolerance = 0.120E-03 Step Intrinsic E Mid-Point E Minimum E Maximum E Gmax Grms Xrms Xmax Walltime ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- -------- @neb 6 -75.959964 -75.925503 -75.973957 -75.925486 0.04762 0.00196 0.00905 0.10433 1316.4 ok neb: iteration # 7 7 neb: using fixed point neb: ||,= 2.7705329259679603E-003 4.3356059288769390E-004 neb: running internal beads neb: running bead 2 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.423D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 224009 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1194623 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9739484632 4.12D-03 1.92D-03 61.0 2 -75.9739500063 1.20D-05 5.74D-06 61.3 Total DFT energy = -75.973950006279 One electron energy = -122.115074976650 Coulomb energy = 44.834670780665 Exchange-Corr. energy = -7.541778978871 Nuclear repulsion energy = 8.848233168576 Numeric. integr. density = 10.000001414767 Total iterative time = 0.6s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.771262D-01 MO Center= -2.3D-09, 3.8D-02, 5.3D-10, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.684695 1 O s 1 -0.226197 1 O s 2 0.216614 1 O s Vector 3 Occ=2.000000D+00 E=-4.922093D-01 MO Center= 3.8D-10, 5.6D-02, 5.4D-11, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.407650 1 O pz 9 0.346295 1 O pz 10 0.231322 2 H s 12 -0.231322 3 H s 11 0.211778 2 H s 13 -0.211778 3 H s Vector 4 Occ=2.000000D+00 E=-3.281449D-01 MO Center= 4.5D-09, -2.8D-01, 5.8D-10, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 -0.478334 1 O s 8 0.471011 1 O py 4 0.436068 1 O py Vector 5 Occ=2.000000D+00 E=-2.572097D-01 MO Center= -3.3D-11, -1.9D-01, 6.4D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623372 1 O px 3 0.530556 1 O px Vector 6 Occ=0.000000D+00 E= 8.779046D-02 MO Center= 1.5D-10, 4.8D-01, -3.4D-09, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.947966 1 O s 11 -0.800405 2 H s 13 -0.800405 3 H s 8 0.475173 1 O py 4 0.269433 1 O py Vector 7 Occ=0.000000D+00 E= 1.770525D-01 MO Center= -4.1D-10, 4.0D-01, 3.2D-09, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.043863 2 H s 13 -1.043863 3 H s 9 -0.729342 1 O pz 5 -0.372497 1 O pz Vector 8 Occ=0.000000D+00 E= 9.114144D-01 MO Center= -1.8D-10, 3.0D-01, -2.2D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.937846 2 H s 12 -0.937846 3 H s 11 -0.831918 2 H s 13 0.831918 3 H s 9 -0.243665 1 O pz 5 -0.207987 1 O pz Vector 9 Occ=0.000000D+00 E= 9.791301D-01 MO Center= -2.1D-10, 4.4D-01, 1.5D-09, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.937647 2 H s 12 0.937647 3 H s 11 -0.574318 2 H s 13 -0.574318 3 H s 4 -0.323760 1 O py Vector 10 Occ=0.000000D+00 E= 1.438296D+00 MO Center= -4.1D-10, -1.9D-01, 6.4D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024528 1 O px 7 -0.970852 1 O px Vector 11 Occ=0.000000D+00 E= 1.528780D+00 MO Center= 2.9D-09, -3.5D-01, 7.0D-10, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.172817 1 O py 4 -0.983027 1 O py 10 -0.324418 2 H s 12 -0.324418 3 H s 6 0.157550 1 O s Vector 12 Occ=0.000000D+00 E= 1.642745D+00 MO Center= 1.1D-09, -2.5D-01, 8.0D-10, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.420846 1 O pz 5 -1.034932 1 O pz 11 -0.459281 2 H s 13 0.459281 3 H s 10 -0.197413 2 H s 12 0.197413 3 H s Vector 13 Occ=0.000000D+00 E= 2.732259D+00 MO Center= -3.3D-10, -1.9D-03, 5.2D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.931414 1 O s 2 -1.627171 1 O s 8 0.488513 1 O py 11 -0.339597 2 H s 13 -0.339597 3 H s 10 -0.282562 2 H s 12 -0.282562 3 H s 4 -0.157055 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.359218 0.000000 -0.000000 0.000384 -0.000000 2 H -0.000000 0.806444 1.475369 0.000000 -0.000192 -0.002071 3 H -0.000000 0.806444 -1.475369 0.000000 -0.000192 0.002071 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 2 neb: final energy -75.973950006279395 neb: running bead 3 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.467D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 224379 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1196599 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9739197782 6.41D-03 2.48D-03 61.9 2 -75.9739220993 1.56D-05 7.13D-06 62.2 Total DFT energy = -75.973922099286 One electron energy = -122.117422940225 Coulomb energy = 44.841999056681 Exchange-Corr. energy = -7.542054416010 Nuclear repulsion energy = 8.843556200267 Numeric. integr. density = 10.000001199449 Total iterative time = 0.7s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.750081D-01 MO Center= -2.0D-08, -1.0D-01, 4.8D-10, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.685517 1 O s 1 -0.226477 1 O s 2 0.216874 1 O s Vector 3 Occ=2.000000D+00 E=-4.948485D-01 MO Center= 4.2D-09, -8.5D-02, 5.5D-12, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.406784 1 O pz 9 0.344889 1 O pz 10 0.231791 2 H s 12 -0.231791 3 H s 11 0.209573 2 H s 13 -0.209573 3 H s Vector 4 Occ=2.000000D+00 E=-3.241368D-01 MO Center= 5.6D-08, -4.2D-01, 5.8D-10, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.475659 1 O py 6 -0.473054 1 O s 4 0.438269 1 O py Vector 5 Occ=2.000000D+00 E=-2.562447D-01 MO Center= -1.9D-08, -3.3D-01, 5.5D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623624 1 O px 3 0.530290 1 O px Vector 6 Occ=0.000000D+00 E= 8.784681D-02 MO Center= -1.5D-09, 3.2D-01, -1.4D-09, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.952904 1 O s 11 -0.801766 2 H s 13 -0.801766 3 H s 8 0.469422 1 O py 4 0.266501 1 O py Vector 7 Occ=0.000000D+00 E= 1.780994D-01 MO Center= -4.6D-09, 2.5D-01, 1.3D-09, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.041810 2 H s 13 -1.041810 3 H s 9 -0.732349 1 O pz 5 -0.372297 1 O pz Vector 8 Occ=0.000000D+00 E= 9.188570D-01 MO Center= -1.8D-09, 1.5D-01, -4.6D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.939989 2 H s 12 -0.939989 3 H s 11 -0.822906 2 H s 13 0.822906 3 H s 9 -0.246029 1 O pz 5 -0.217342 1 O pz Vector 9 Occ=0.000000D+00 E= 9.710126D-01 MO Center= 6.1D-09, 3.0D-01, 3.8D-09, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.937921 2 H s 12 0.937921 3 H s 11 -0.576634 2 H s 13 -0.576634 3 H s 4 -0.309913 1 O py Vector 10 Occ=0.000000D+00 E= 1.439182D+00 MO Center= -3.0D-09, -3.3D-01, 5.5D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024666 1 O px 7 -0.970690 1 O px Vector 11 Occ=0.000000D+00 E= 1.524400D+00 MO Center= 3.2D-08, -4.8D-01, 5.4D-10, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.163713 1 O py 4 -0.987411 1 O py 10 -0.309512 2 H s 12 -0.309512 3 H s 6 0.159720 1 O s Vector 12 Occ=0.000000D+00 E= 1.647961D+00 MO Center= 1.2D-08, -3.9D-01, 7.1D-10, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.432568 1 O pz 5 -1.034353 1 O pz 11 -0.454210 2 H s 13 0.454210 3 H s 10 -0.209396 2 H s 12 0.209396 3 H s Vector 13 Occ=0.000000D+00 E= 2.729586D+00 MO Center= -4.2D-09, -1.4D-01, 4.1D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.928775 1 O s 2 -1.627516 1 O s 8 0.471571 1 O py 11 -0.342838 2 H s 13 -0.342838 3 H s 10 -0.272668 2 H s 12 -0.272668 3 H s 4 -0.151529 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.618597 0.000000 -0.000000 0.003610 -0.000000 2 H -0.000000 0.523619 1.493736 0.000000 -0.001805 0.001023 3 H -0.000000 0.523619 -1.493736 0.000000 -0.001805 -0.001023 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 3 neb: final energy -75.973922099286469 neb: running bead 4 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.734D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 224370 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1196528 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9589923456 1.82D-02 9.93D-03 62.5 2 -75.9590234426 7.11D-05 3.66D-05 62.8 Total DFT energy = -75.959023442627 One electron energy = -122.503683302589 Coulomb energy = 45.126376398814 Exchange-Corr. energy = -7.559571342204 Nuclear repulsion energy = 8.977854803351 Numeric. integr. density = 10.000000966681 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.536339D-01 MO Center= -4.3D-08, -1.2D-01, -1.8D-09, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.686820 1 O s 1 -0.228780 1 O s 2 0.219092 1 O s Vector 3 Occ=2.000000D+00 E=-5.294788D-01 MO Center= 1.5D-08, -1.2D-01, 1.0D-09, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.400525 1 O pz 9 0.329482 1 O pz 10 0.237546 2 H s 12 -0.237546 3 H s 11 0.183077 2 H s 13 -0.183077 3 H s Vector 4 Occ=2.000000D+00 E=-2.723977D-01 MO Center= 3.9D-07, -4.1D-01, -4.2D-10, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.542827 1 O py 4 0.470582 1 O py 6 -0.384635 1 O s Vector 5 Occ=2.000000D+00 E=-2.426069D-01 MO Center= -2.4D-07, -2.9D-01, -7.1D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.628308 1 O px 3 0.525332 1 O px Vector 6 Occ=0.000000D+00 E= 8.862643D-02 MO Center= -7.1D-08, 1.7D-01, 7.0D-09, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.046386 1 O s 11 -0.818138 2 H s 13 -0.818138 3 H s 8 0.364100 1 O py 4 0.209013 1 O py Vector 7 Occ=0.000000D+00 E= 1.998168D-01 MO Center= -2.4D-08, 1.5D-01, -8.7D-09, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.068409 2 H s 13 -1.068409 3 H s 9 -0.772112 1 O pz 5 -0.359445 1 O pz Vector 8 Occ=0.000000D+00 E= 8.709476D-01 MO Center= 1.9D-08, 2.0D-01, 9.5D-09, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.930551 2 H s 12 0.930551 3 H s 11 -0.604088 2 H s 13 -0.604088 3 H s 8 -0.175727 1 O py 4 -0.151067 1 O py Vector 9 Occ=0.000000D+00 E= 1.048339D+00 MO Center= -1.9D-09, -9.5D-04, -7.1D-09, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.962646 2 H s 12 -0.962646 3 H s 11 -0.703742 2 H s 13 0.703742 3 H s 5 -0.372022 1 O pz 9 -0.274019 1 O pz Vector 10 Occ=0.000000D+00 E= 1.452761D+00 MO Center= -1.7D-09, -2.9D-01, -7.1D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.027217 1 O px 7 -0.967665 1 O px Vector 11 Occ=0.000000D+00 E= 1.483887D+00 MO Center= 1.3D-07, -3.8D-01, -5.3D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.056654 1 O py 4 1.022413 1 O py 6 -0.173253 1 O s Vector 12 Occ=0.000000D+00 E= 1.750091D+00 MO Center= 5.7D-08, -4.1D-01, -3.5D-10, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.655323 1 O pz 5 -1.012461 1 O pz 11 -0.426794 2 H s 13 0.426794 3 H s 10 -0.408008 2 H s 12 0.408008 3 H s Vector 13 Occ=0.000000D+00 E= 2.713446D+00 MO Center= -1.7D-08, -1.8D-01, -1.2D-09, r^2= 7.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.921830 1 O s 2 -1.631498 1 O s 11 -0.386125 2 H s 13 -0.386125 3 H s 8 0.273682 1 O py 10 -0.167099 2 H s 12 -0.167099 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.549805 -0.000000 0.000000 0.055446 -0.000000 2 H -0.000000 0.234700 1.668472 -0.000000 -0.027723 0.015281 3 H -0.000000 0.234700 -1.668472 -0.000000 -0.027723 -0.015281 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 4 neb: final energy -75.959023442627469 neb: running bead 5 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.573D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 224355 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1196447 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9258104263 1.07D-02 5.76D-03 63.5 2 -75.9258218717 3.00D-05 1.95D-05 63.8 Total DFT energy = -75.925821871652 One electron energy = -123.120043745621 Coulomb energy = 45.540370300842 Exchange-Corr. energy = -7.582326192921 Nuclear repulsion energy = 9.236177766049 Numeric. integr. density = 10.000000719670 Total iterative time = 0.9s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.275440D-01 MO Center= -3.4D-08, -2.9D-02, 5.1D-09, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.683807 1 O s 1 -0.231289 1 O s 2 0.221495 1 O s Vector 3 Occ=2.000000D+00 E=-5.573829D-01 MO Center= 7.2D-09, -4.0D-02, -2.7D-09, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.399281 1 O pz 9 0.325708 1 O pz 10 0.237425 2 H s 12 -0.237425 3 H s 11 0.159575 2 H s 13 -0.159575 3 H s Vector 4 Occ=2.000000D+00 E=-2.296596D-01 MO Center= 3.1D-07, -1.6D-01, 1.9D-09, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.623499 1 O py 4 0.511748 1 O py Vector 5 Occ=2.000000D+00 E=-2.274336D-01 MO Center= -2.2D-07, -9.6D-02, 1.9D-09, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.634248 1 O px 3 0.519004 1 O px Vector 6 Occ=0.000000D+00 E= 9.044116D-02 MO Center= -3.3D-08, 6.1D-02, -2.1D-08, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.164624 1 O s 11 -0.823091 2 H s 13 -0.823091 3 H s 10 -0.174609 2 H s 12 -0.174609 3 H s Vector 7 Occ=0.000000D+00 E= 2.219910D-01 MO Center= -1.5D-08, 6.8D-02, 2.4D-08, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.122518 2 H s 13 -1.122518 3 H s 9 -0.807019 1 O pz 5 -0.335842 1 O pz Vector 8 Occ=0.000000D+00 E= 7.878761D-01 MO Center= 2.1D-09, 8.6D-02, -1.6D-08, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.903714 2 H s 12 0.903714 3 H s 11 -0.644685 2 H s 13 -0.644685 3 H s Vector 9 Occ=0.000000D+00 E= 1.221043D+00 MO Center= 2.2D-10, -6.1D-03, 1.0D-08, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.922950 2 H s 12 -0.922950 3 H s 11 -0.625872 2 H s 13 0.625872 3 H s 5 -0.601378 1 O pz Vector 10 Occ=0.000000D+00 E= 1.468694D+00 MO Center= -1.2D-08, -9.6D-02, 1.9D-09, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.030428 1 O px 7 -0.963783 1 O px Vector 11 Occ=0.000000D+00 E= 1.471512D+00 MO Center= 7.2D-08, -1.2D-01, 1.9D-09, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.030705 1 O py 8 -0.972985 1 O py Vector 12 Occ=0.000000D+00 E= 1.972242D+00 MO Center= 3.7D-08, -1.8D-01, -5.1D-10, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 2.039045 1 O pz 5 -0.930173 1 O pz 10 -0.744502 2 H s 12 0.744502 3 H s 11 -0.432391 2 H s 13 0.432391 3 H s Vector 13 Occ=0.000000D+00 E= 2.721993D+00 MO Center= -1.7D-09, -6.5D-02, 3.6D-09, r^2= 8.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.929483 1 O s 2 -1.631834 1 O s 11 -0.423872 2 H s 13 -0.423872 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.181089 0.000000 -0.000000 0.040808 0.000000 2 H -0.000000 0.076235 1.768400 0.000000 -0.020404 0.001378 3 H -0.000000 0.076235 -1.768400 0.000000 -0.020404 -0.001378 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 5 neb: final energy -75.925821871651578 neb: running bead 6 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.671D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 224340 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1196366 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9257801368 1.05D-02 5.74D-03 64.1 2 -75.9257910053 2.83D-05 1.86D-05 64.4 Total DFT energy = -75.925791005272 One electron energy = -123.120757753691 Coulomb energy = 45.540798974998 Exchange-Corr. energy = -7.582351457049 Nuclear repulsion energy = 9.236519230470 Numeric. integr. density = 10.000000713079 Total iterative time = 0.4s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.275238D-01 MO Center= -4.5D-08, 2.9D-02, 2.3D-09, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.683804 1 O s 1 -0.231292 1 O s 2 0.221498 1 O s Vector 3 Occ=2.000000D+00 E=-5.574090D-01 MO Center= 1.1D-08, 3.9D-02, -1.4D-09, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.399285 1 O pz 9 0.325710 1 O pz 10 0.237422 2 H s 12 -0.237422 3 H s 11 0.159551 2 H s 13 -0.159551 3 H s Vector 4 Occ=2.000000D+00 E=-2.296362D-01 MO Center= 5.3D-07, 1.6D-01, 7.8D-10, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.623566 1 O py 4 0.511785 1 O py Vector 5 Occ=2.000000D+00 E=-2.274243D-01 MO Center= -4.0D-07, 9.6D-02, 8.3D-10, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.634252 1 O px 3 0.518999 1 O px Vector 6 Occ=0.000000D+00 E= 9.045209D-02 MO Center= -5.5D-08, -6.1D-02, -8.8D-09, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.164742 1 O s 11 -0.823101 2 H s 13 -0.823101 3 H s 10 -0.174636 2 H s 12 -0.174636 3 H s Vector 7 Occ=0.000000D+00 E= 2.220104D-01 MO Center= -2.4D-08, -6.8D-02, 1.1D-08, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.122579 2 H s 13 -1.122579 3 H s 9 -0.807046 1 O pz 5 -0.335817 1 O pz Vector 8 Occ=0.000000D+00 E= 7.878229D-01 MO Center= 1.4D-09, -8.6D-02, -7.1D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.903692 2 H s 12 0.903692 3 H s 11 -0.644708 2 H s 13 -0.644708 3 H s Vector 9 Occ=0.000000D+00 E= 1.221213D+00 MO Center= 3.4D-10, 6.1D-03, 4.4D-09, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.922870 2 H s 12 -0.922870 3 H s 11 -0.625827 2 H s 13 0.625827 3 H s 5 -0.601605 1 O pz Vector 10 Occ=0.000000D+00 E= 1.468705D+00 MO Center= -1.5D-08, 9.6D-02, 8.3D-10, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.030431 1 O px 7 -0.963780 1 O px Vector 11 Occ=0.000000D+00 E= 1.471506D+00 MO Center= 1.2D-07, 1.2D-01, 8.4D-10, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.030706 1 O py 8 -0.972928 1 O py Vector 12 Occ=0.000000D+00 E= 1.972515D+00 MO Center= 5.8D-08, 1.8D-01, -2.6D-10, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 2.039476 1 O pz 5 -0.930058 1 O pz 10 -0.744866 2 H s 12 0.744866 3 H s 11 -0.432430 2 H s 13 0.432430 3 H s Vector 13 Occ=0.000000D+00 E= 2.722012D+00 MO Center= -6.1D-09, 6.4D-02, 1.6D-09, r^2= 8.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.929512 1 O s 2 -1.631837 1 O s 11 -0.423910 2 H s 13 -0.423910 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 0.180523 0.000000 -0.000000 -0.040708 0.000000 2 H -0.000000 -0.076046 1.768439 0.000000 0.020354 0.001345 3 H -0.000000 -0.076046 -1.768439 0.000000 0.020354 -0.001345 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 6 neb: final energy -75.925791005271691 neb: running bead 7 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.625D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 224321 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1196264 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9587782329 1.80D-02 9.90D-03 64.7 2 -75.9588079654 6.82D-05 3.52D-05 65.0 Total DFT energy = -75.958807965368 One electron energy = -122.508888690882 Coulomb energy = 45.129811835193 Exchange-Corr. energy = -7.559787516295 Nuclear repulsion energy = 8.980056406616 Numeric. integr. density = 10.000001002951 Total iterative time = 0.4s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.534718D-01 MO Center= 3.1D-08, 1.2D-01, -3.3D-09, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.686786 1 O s 1 -0.228795 1 O s 2 0.219107 1 O s Vector 3 Occ=2.000000D+00 E=-5.297570D-01 MO Center= -9.9D-09, 1.2D-01, 1.8D-09, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.400505 1 O pz 9 0.329384 1 O pz 10 0.237584 2 H s 12 -0.237584 3 H s 11 0.182868 2 H s 13 -0.182868 3 H s Vector 4 Occ=2.000000D+00 E=-2.719878D-01 MO Center= -2.5D-07, 4.1D-01, -8.9D-10, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.543448 1 O py 4 0.470885 1 O py 6 0.383597 1 O s Vector 5 Occ=2.000000D+00 E=-2.424866D-01 MO Center= 1.5D-07, 2.9D-01, -1.4D-09, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.628355 1 O px 3 0.525282 1 O px Vector 6 Occ=0.000000D+00 E= 8.864322D-02 MO Center= 4.1D-08, -1.6D-01, 1.1D-08, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.047350 1 O s 11 -0.818257 2 H s 13 -0.818257 3 H s 8 -0.362930 1 O py 4 -0.208351 1 O py Vector 7 Occ=0.000000D+00 E= 2.000233D-01 MO Center= 1.6D-08, -1.5D-01, -1.5D-08, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.068876 2 H s 13 -1.068876 3 H s 9 -0.772424 1 O pz 5 -0.359272 1 O pz Vector 8 Occ=0.000000D+00 E= 8.701884D-01 MO Center= -1.3D-08, -2.0D-01, 1.7D-08, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.930406 2 H s 12 0.930406 3 H s 11 -0.604316 2 H s 13 -0.604316 3 H s 8 0.175596 1 O py Vector 9 Occ=0.000000D+00 E= 1.049658D+00 MO Center= 1.2D-09, 1.3D-03, -1.2D-08, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.962724 2 H s 12 -0.962724 3 H s 11 -0.702816 2 H s 13 0.702816 3 H s 5 -0.373591 1 O pz 9 -0.273987 1 O pz Vector 10 Occ=0.000000D+00 E= 1.452887D+00 MO Center= 3.5D-09, 2.9D-01, -1.4D-09, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.027242 1 O px 7 -0.967635 1 O px Vector 11 Occ=0.000000D+00 E= 1.483690D+00 MO Center= -8.7D-08, 3.7D-01, -1.1D-09, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.055861 1 O py 4 1.022560 1 O py 6 0.173112 1 O s Vector 12 Occ=0.000000D+00 E= 1.751256D+00 MO Center= -3.7D-08, 4.1D-01, -7.4D-10, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.657791 1 O pz 5 -1.012107 1 O pz 11 -0.426793 2 H s 13 0.426793 3 H s 10 -0.410094 2 H s 12 0.410094 3 H s Vector 13 Occ=0.000000D+00 E= 2.713452D+00 MO Center= 9.4D-09, 1.8D-01, -2.2D-09, r^2= 7.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.921917 1 O s 2 -1.631522 1 O s 11 -0.386481 2 H s 13 -0.386481 3 H s 8 -0.272187 1 O py 10 -0.166389 2 H s 12 -0.166389 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -0.000000 0.547627 -0.000000 -0.000000 -0.055790 -0.000000 2 H 0.000000 -0.233553 1.669473 0.000000 0.027895 0.015228 3 H 0.000000 -0.233553 -1.669473 0.000000 0.027895 -0.015228 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 7 neb: final energy -75.958807965368081 neb: running bead 8 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.607D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 224305 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1196193 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9739050137 6.03D-03 2.23D-03 65.4 2 -75.9739069924 1.25D-05 5.79D-06 65.7 Total DFT energy = -75.973906992366 One electron energy = -122.117037668718 Coulomb energy = 44.842519178991 Exchange-Corr. energy = -7.542055810741 Nuclear repulsion energy = 8.842667308102 Numeric. integr. density = 10.000001199671 Total iterative time = 0.6s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.747513D-01 MO Center= -2.4D-08, 1.1D-01, 4.8D-10, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.685618 1 O s 1 -0.226510 1 O s 2 0.216905 1 O s Vector 3 Occ=2.000000D+00 E=-4.951280D-01 MO Center= 1.0D-08, 8.7D-02, 1.1D-11, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.406682 1 O pz 9 0.344741 1 O pz 10 0.231833 2 H s 12 -0.231833 3 H s 11 0.209340 2 H s 13 -0.209340 3 H s Vector 4 Occ=2.000000D+00 E=-3.236822D-01 MO Center= 1.6D-07, 4.2D-01, 5.8D-10, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.476182 1 O py 6 0.472442 1 O s 4 0.438516 1 O py Vector 5 Occ=2.000000D+00 E=-2.561323D-01 MO Center= -8.4D-08, 3.3D-01, 5.5D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623652 1 O px 3 0.530261 1 O px Vector 6 Occ=0.000000D+00 E= 8.783134D-02 MO Center= -3.3D-08, -3.2D-01, -1.4D-09, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.953396 1 O s 11 -0.801876 2 H s 13 -0.801876 3 H s 8 -0.468768 1 O py 4 -0.266178 1 O py Vector 7 Occ=0.000000D+00 E= 1.782018D-01 MO Center= -1.1D-08, -2.5D-01, 1.3D-09, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.041527 2 H s 13 -1.041527 3 H s 9 -0.732676 1 O pz 5 -0.372281 1 O pz Vector 8 Occ=0.000000D+00 E= 9.197033D-01 MO Center= -4.4D-09, -1.4D-01, -4.6D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.940209 2 H s 12 -0.940209 3 H s 11 -0.821952 2 H s 13 0.821952 3 H s 9 -0.246153 1 O pz 5 -0.218433 1 O pz Vector 9 Occ=0.000000D+00 E= 9.700325D-01 MO Center= 2.5D-08, -2.9D-01, 3.9D-09, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.937910 2 H s 12 0.937910 3 H s 11 -0.576955 2 H s 13 -0.576955 3 H s 4 0.308335 1 O py 8 0.150212 1 O py Vector 10 Occ=0.000000D+00 E= 1.439283D+00 MO Center= 4.3D-09, 3.3D-01, 5.5D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024681 1 O px 7 -0.970673 1 O px Vector 11 Occ=0.000000D+00 E= 1.523923D+00 MO Center= 7.5D-08, 4.8D-01, 5.5D-10, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.162660 1 O py 4 -0.987894 1 O py 10 0.307827 2 H s 12 0.307827 3 H s 6 -0.159891 1 O s Vector 12 Occ=0.000000D+00 E= 1.648578D+00 MO Center= 2.9D-08, 4.0D-01, 7.0D-10, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.433900 1 O pz 5 -1.034276 1 O pz 11 -0.453565 2 H s 13 0.453565 3 H s 10 -0.210819 2 H s 12 0.210819 3 H s Vector 13 Occ=0.000000D+00 E= 2.729254D+00 MO Center= -1.5D-08, 1.5D-01, 4.1D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.928384 1 O s 2 -1.627535 1 O s 8 -0.469630 1 O py 11 -0.343171 2 H s 13 -0.343171 3 H s 10 -0.271537 2 H s 12 -0.271537 3 H s 4 0.150908 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 0.621650 0.000000 0.000000 -0.003947 -0.000000 2 H -0.000000 -0.517928 1.495864 -0.000000 0.001973 0.001394 3 H -0.000000 -0.517928 -1.495864 -0.000000 0.001973 -0.001394 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 8 neb: final energy -75.973906992366068 neb: running bead 9 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.965D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 224288 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1196102 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9739550488 2.33D-03 1.12D-03 66.0 2 -75.9739555235 7.73D-06 3.73D-06 66.3 Total DFT energy = -75.973955523522 One electron energy = -122.119025905497 Coulomb energy = 44.837381807861 Exchange-Corr. energy = -7.541977154796 Nuclear repulsion energy = 8.849665728909 Numeric. integr. density = 10.000001470776 Total iterative time = 0.4s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.769540D-01 MO Center= -3.7D-08, -3.7D-02, 2.1D-10, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.684737 1 O s 1 -0.226223 1 O s 2 0.216638 1 O s Vector 3 Occ=2.000000D+00 E=-4.926206D-01 MO Center= 4.5D-08, -5.5D-02, 2.0D-10, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.407569 1 O pz 9 0.346075 1 O pz 10 0.231427 2 H s 12 -0.231427 3 H s 11 0.211445 2 H s 13 -0.211445 3 H s Vector 4 Occ=2.000000D+00 E=-3.276435D-01 MO Center= 5.2D-07, 2.8D-01, 6.0D-10, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.477717 1 O s 8 0.471614 1 O py 4 0.436365 1 O py Vector 5 Occ=2.000000D+00 E=-2.570987D-01 MO Center= -1.8D-07, 1.9D-01, 4.8D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623411 1 O px 3 0.530514 1 O px Vector 6 Occ=0.000000D+00 E= 8.788319D-02 MO Center= -1.4D-07, -4.7D-01, -2.3D-10, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.948932 1 O s 11 -0.800756 2 H s 13 -0.800756 3 H s 8 -0.474402 1 O py 4 -0.268988 1 O py Vector 7 Occ=0.000000D+00 E= 1.772800D-01 MO Center= -4.8D-08, -4.0D-01, -2.9D-10, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.043985 2 H s 13 -1.043985 3 H s 9 -0.729788 1 O pz 5 -0.372427 1 O pz Vector 8 Occ=0.000000D+00 E= 9.124042D-01 MO Center= -2.0D-08, -2.9D-01, -2.2D-10, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.938201 2 H s 12 -0.938201 3 H s 11 -0.830502 2 H s 13 0.830502 3 H s 9 -0.244581 1 O pz 5 -0.209098 1 O pz Vector 9 Occ=0.000000D+00 E= 9.783711D-01 MO Center= -3.7D-07, -4.4D-01, -1.2D-10, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.937835 2 H s 12 0.937835 3 H s 11 -0.574360 2 H s 13 -0.574360 3 H s 4 0.322102 1 O py Vector 10 Occ=0.000000D+00 E= 1.438408D+00 MO Center= 5.7D-07, 1.9D-01, 4.8D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024550 1 O px 7 -0.970827 1 O px Vector 11 Occ=0.000000D+00 E= 1.528181D+00 MO Center= 7.6D-08, 3.5D-01, 6.6D-10, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.171804 1 O py 4 -0.983573 1 O py 10 0.322588 2 H s 12 0.322588 3 H s 6 -0.158153 1 O s Vector 12 Occ=0.000000D+00 E= 1.643365D+00 MO Center= 1.3D-07, 2.5D-01, 5.7D-10, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.422429 1 O pz 5 -1.034886 1 O pz 11 -0.459038 2 H s 13 0.459038 3 H s 10 -0.198717 2 H s 12 0.198717 3 H s Vector 13 Occ=0.000000D+00 E= 2.732082D+00 MO Center= 6.4D-08, 3.2D-03, 2.6D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.931547 1 O s 2 -1.627301 1 O s 8 -0.486541 1 O py 11 -0.340151 2 H s 13 -0.340151 3 H s 10 -0.281422 2 H s 12 -0.281422 3 H s 4 0.156326 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 0.360553 0.000000 0.000000 -0.000976 -0.000000 2 H -0.000000 -0.801952 1.477329 -0.000000 0.000488 -0.001839 3 H -0.000000 -0.801952 -1.477329 -0.000000 0.000488 0.001839 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.02 | ---------------------------------------- | WALL | 0.00 | 0.02 | ---------------------------------------- neb: finished bead 9 neb: final energy -75.973955523522335 neb: sum0,sum0_old= 1.6038610593552835E-004 3.1182837066584079E-004 1 T 1.0000000000000002 neb: Path Energy # 7 ---------------------------- neb: 1 -75.970000166349948 neb: 2 -75.973950006279395 neb: 3 -75.973922099286469 neb: 4 -75.959023442627469 neb: 5 -75.925821871651578 neb: 6 -75.925791005271691 neb: 7 -75.958807965368081 neb: 8 -75.973906992366068 neb: 9 -75.973955523522335 neb: 10 -75.970000163962553 XYZ FILE for bead_list:bead_list ------------------------------------------ 3 energy= -75.970000166349948 O 0.000000 -0.022939 0.000000 H 0.000000 0.550469 0.754065 H 0.000000 0.550469 -0.754065 3 energy= -75.973950006279395 O 0.000000 -0.190090 0.000000 H -0.000000 0.426752 0.780732 H -0.000000 0.426752 -0.780732 3 energy= -75.973922099286469 O 0.000000 -0.327347 0.000000 H -0.000000 0.277087 0.790451 H -0.000000 0.277087 -0.790451 3 energy= -75.959023442627469 O 0.000000 -0.290944 -0.000000 H -0.000000 0.124198 0.882917 H -0.000000 0.124198 -0.882917 3 energy= -75.925821871651578 O 0.000000 -0.095828 0.000000 H -0.000000 0.040342 0.935796 H -0.000000 0.040342 -0.935796 3 energy= -75.925791005271691 O 0.000000 0.095528 0.000000 H -0.000000 -0.040242 0.935817 H -0.000000 -0.040242 -0.935817 3 energy= -75.958807965368081 O -0.000000 0.289791 -0.000000 H 0.000000 -0.123591 0.883447 H 0.000000 -0.123591 -0.883447 3 energy= -75.973906992366068 O 0.000000 0.328963 0.000000 H -0.000000 -0.274076 0.791577 H -0.000000 -0.274076 -0.791577 3 energy= -75.973955523522335 O 0.000000 0.190796 0.000000 H -0.000000 -0.424374 0.781769 H -0.000000 -0.424374 -0.781769 3 energy= -75.970000163962553 O 0.000000 0.022939 0.000000 H 0.000000 -0.550469 0.754065 H 0.000000 -0.550469 -0.754065 neb: imax,Gmax= 35 3.8974247989983536E-003 NEB Method algorithm = 0 maxiter = 10 nbeads = 10 nhist = 5 natoms = 3 stepsize = 0.100E+01 trust = 0.100E+00 kbeads = 0.100E+00 Gmax tolerance = 0.450E-03 Grms tolerance = 0.300E-03 Xmax tolerance = 0.180E-03 Xrms tolerance = 0.120E-03 Step Intrinsic E Mid-Point E Minimum E Maximum E Gmax Grms Xrms Xmax Walltime ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- -------- @neb 7 -75.960068 -75.925822 -75.973956 -75.925791 0.03897 0.00141 0.00308 0.04432 1519.9 ok neb: iteration # 8 8 neb: using fixed point neb: ||,= 3.3002709729317834E-003 3.5368777823193933E-004 neb: running internal beads neb: running bead 2 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.427D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 224271 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1195981 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9739593107 2.69D-03 1.43D-03 67.9 2 -75.9739597324 4.97D-06 2.10D-06 68.1 Total DFT energy = -75.973959732415 One electron energy = -122.105357610801 Coulomb energy = 44.830589925381 Exchange-Corr. energy = -7.541367838749 Nuclear repulsion energy = 8.842175791754 Numeric. integr. density = 10.000001470594 Total iterative time = 1.6s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.766291D-01 MO Center= -1.4D-08, 3.7D-02, 4.9D-10, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.684971 1 O s 1 -0.226255 1 O s 2 0.216669 1 O s Vector 3 Occ=2.000000D+00 E=-4.923085D-01 MO Center= 2.4D-09, 5.5D-02, 1.4D-10, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.407471 1 O pz 9 0.346232 1 O pz 10 0.231261 2 H s 12 -0.231261 3 H s 11 0.211664 2 H s 13 -0.211664 3 H s Vector 4 Occ=2.000000D+00 E=-3.276841D-01 MO Center= 2.8D-08, -2.8D-01, 6.3D-10, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 -0.477617 1 O s 8 0.471486 1 O py 4 0.436268 1 O py Vector 5 Occ=2.000000D+00 E=-2.570756D-01 MO Center= -1.2D-09, -1.9D-01, 7.0D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623379 1 O px 3 0.530548 1 O px Vector 6 Occ=0.000000D+00 E= 8.758657D-02 MO Center= 8.0D-10, 4.7D-01, 4.5D-09, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.947603 1 O s 11 -0.800113 2 H s 13 -0.800113 3 H s 8 0.474687 1 O py 4 0.269321 1 O py Vector 7 Occ=0.000000D+00 E= 1.769064D-01 MO Center= -2.5D-09, 4.0D-01, -4.4D-09, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.042526 2 H s 13 -1.042526 3 H s 9 -0.729510 1 O pz 5 -0.372613 1 O pz Vector 8 Occ=0.000000D+00 E= 9.120554D-01 MO Center= -1.1D-09, 3.0D-01, -4.2D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.937873 2 H s 12 -0.937873 3 H s 11 -0.831614 2 H s 13 0.831614 3 H s 9 -0.242362 1 O pz 5 -0.209149 1 O pz Vector 9 Occ=0.000000D+00 E= 9.775599D-01 MO Center= -8.6D-10, 4.4D-01, 3.3D-09, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.937316 2 H s 12 0.937316 3 H s 11 -0.575211 2 H s 13 -0.575211 3 H s 4 -0.321956 1 O py Vector 10 Occ=0.000000D+00 E= 1.438392D+00 MO Center= -2.4D-09, -1.9D-01, 7.0D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024532 1 O px 7 -0.970848 1 O px Vector 11 Occ=0.000000D+00 E= 1.528380D+00 MO Center= 1.8D-08, -3.5D-01, 9.6D-11, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.171429 1 O py 4 -0.983584 1 O py 10 -0.322585 2 H s 12 -0.322585 3 H s 6 0.156961 1 O s Vector 12 Occ=0.000000D+00 E= 1.643364D+00 MO Center= 6.8D-09, -2.5D-01, 1.6D-09, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.421778 1 O pz 5 -1.034818 1 O pz 11 -0.457627 2 H s 13 0.457627 3 H s 10 -0.199211 2 H s 12 0.199211 3 H s Vector 13 Occ=0.000000D+00 E= 2.731526D+00 MO Center= -2.0D-09, -3.1D-03, 2.5D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.929884 1 O s 2 -1.626995 1 O s 8 0.486147 1 O py 11 -0.339593 2 H s 13 -0.339593 3 H s 10 -0.281134 2 H s 12 -0.281134 3 H s 4 -0.156525 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.360395 0.000000 -0.000000 0.000227 -0.000000 2 H -0.000000 0.803256 1.478462 0.000000 -0.000113 -0.001273 3 H -0.000000 0.803256 -1.478462 0.000000 -0.000113 0.001273 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 2 neb: final energy -75.973959732414727 neb: running bead 3 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.778D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 224250 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1195879 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9739419797 3.91D-03 2.48D-03 68.5 2 -75.9739432457 1.04D-05 6.17D-06 68.8 Total DFT energy = -75.973943245674 One electron energy = -122.119044767500 Coulomb energy = 44.841519289931 Exchange-Corr. energy = -7.542092903158 Nuclear repulsion energy = 8.845675135054 Numeric. integr. density = 10.000001699434 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.754965D-01 MO Center= -3.8D-08, -1.1D-01, 5.1D-10, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.685316 1 O s 1 -0.226415 1 O s 2 0.216816 1 O s Vector 3 Occ=2.000000D+00 E=-4.943578D-01 MO Center= 1.8D-08, -8.8D-02, 3.4D-11, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.406975 1 O pz 9 0.345146 1 O pz 10 0.231725 2 H s 12 -0.231725 3 H s 11 0.209990 2 H s 13 -0.209990 3 H s Vector 4 Occ=2.000000D+00 E=-3.249605D-01 MO Center= 3.1D-07, -4.3D-01, 6.6D-10, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 -0.474162 1 O s 8 0.474718 1 O py 4 0.437832 1 O py Vector 5 Occ=2.000000D+00 E=-2.564494D-01 MO Center= -1.5D-07, -3.3D-01, 6.2D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623577 1 O px 3 0.530339 1 O px Vector 6 Occ=0.000000D+00 E= 8.789070D-02 MO Center= -7.9D-08, 3.2D-01, -1.4D-09, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.952099 1 O s 11 -0.801603 2 H s 13 -0.801603 3 H s 8 0.470581 1 O py 4 0.267059 1 O py Vector 7 Occ=0.000000D+00 E= 1.779385D-01 MO Center= -2.0D-08, 2.5D-01, 1.3D-09, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.042431 2 H s 13 -1.042431 3 H s 9 -0.731774 1 O pz 5 -0.372316 1 O pz Vector 8 Occ=0.000000D+00 E= 9.173499D-01 MO Center= -8.2D-09, 1.4D-01, -4.3D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.939606 2 H s 12 -0.939606 3 H s 11 -0.824577 2 H s 13 0.824577 3 H s 9 -0.245934 1 O pz 5 -0.215367 1 O pz Vector 9 Occ=0.000000D+00 E= 9.728400D-01 MO Center= 3.9D-08, 2.9D-01, 3.6D-09, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.937968 2 H s 12 0.937968 3 H s 11 -0.576002 2 H s 13 -0.576002 3 H s 4 -0.312795 1 O py Vector 10 Occ=0.000000D+00 E= 1.439000D+00 MO Center= 1.4D-08, -3.3D-01, 6.2D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024640 1 O px 7 -0.970721 1 O px Vector 11 Occ=0.000000D+00 E= 1.525262D+00 MO Center= 1.4D-07, -4.9D-01, 6.4D-10, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.165653 1 O py 4 -0.986522 1 O py 10 -0.312584 2 H s 12 -0.312584 3 H s 6 0.159479 1 O s Vector 12 Occ=0.000000D+00 E= 1.646850D+00 MO Center= 5.4D-08, -4.0D-01, 7.9D-10, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.430205 1 O pz 5 -1.034493 1 O pz 11 -0.455477 2 H s 13 0.455477 3 H s 10 -0.206793 2 H s 12 0.206793 3 H s Vector 13 Occ=0.000000D+00 E= 2.730226D+00 MO Center= -3.1D-08, -1.5D-01, 4.5D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.929590 1 O s 2 -1.627500 1 O s 8 0.475130 1 O py 11 -0.342265 2 H s 13 -0.342265 3 H s 10 -0.274749 2 H s 12 -0.274749 3 H s 4 -0.152644 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.626541 0.000000 0.000000 0.003054 -0.000000 2 H -0.000000 0.520385 1.489780 -0.000000 -0.001527 0.000299 3 H -0.000000 0.520385 -1.489780 -0.000000 -0.001527 -0.000299 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.02 | ---------------------------------------- neb: finished bead 3 neb: final energy -75.973943245673581 neb: running bead 4 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.593D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 224227 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1195778 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9596970270 1.72D-02 8.81D-03 69.2 2 -75.9597278529 7.47D-05 3.68D-05 69.5 Total DFT energy = -75.959727852928 One electron energy = -122.427432121331 Coulomb energy = 45.086284235305 Exchange-Corr. energy = -7.556278916562 Nuclear repulsion energy = 8.937698949659 Numeric. integr. density = 10.000000725321 Total iterative time = 0.6s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.528670D-01 MO Center= -2.9D-08, -1.2D-01, 2.0D-09, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.687798 1 O s 1 -0.228807 1 O s 2 0.219102 1 O s Vector 3 Occ=2.000000D+00 E=-5.269867D-01 MO Center= 8.9D-09, -1.2D-01, -1.1D-09, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.400027 1 O pz 9 0.330550 1 O pz 10 0.236729 2 H s 12 -0.236729 3 H s 11 0.184809 2 H s 13 -0.184809 3 H s Vector 4 Occ=2.000000D+00 E=-2.737415D-01 MO Center= 2.1D-07, -4.2D-01, 6.0D-10, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.540069 1 O py 4 0.469171 1 O py 6 -0.388711 1 O s Vector 5 Occ=2.000000D+00 E=-2.427800D-01 MO Center= -1.3D-07, -2.9D-01, 8.7D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.628040 1 O px 3 0.525616 1 O px Vector 6 Occ=0.000000D+00 E= 8.698126D-02 MO Center= -3.5D-08, 1.7D-01, -7.5D-09, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.036999 1 O s 11 -0.814703 2 H s 13 -0.814703 3 H s 8 0.369327 1 O py 4 0.212631 1 O py Vector 7 Occ=0.000000D+00 E= 1.978468D-01 MO Center= -1.4D-08, 1.6D-01, 9.3D-09, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.061341 2 H s 13 -1.061341 3 H s 9 -0.770415 1 O pz 5 -0.361062 1 O pz Vector 8 Occ=0.000000D+00 E= 8.715889D-01 MO Center= 1.4D-08, 2.0D-01, -1.0D-08, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.929363 2 H s 12 0.929363 3 H s 11 -0.607528 2 H s 13 -0.607528 3 H s 8 -0.171385 1 O py 4 -0.155267 1 O py Vector 9 Occ=0.000000D+00 E= 1.040254D+00 MO Center= -1.5D-09, 5.5D-03, 7.8D-09, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.959846 2 H s 12 -0.959846 3 H s 11 -0.711736 2 H s 13 0.711736 3 H s 5 -0.366239 1 O pz 9 -0.263577 1 O pz Vector 10 Occ=0.000000D+00 E= 1.452375D+00 MO Center= -2.8D-09, -2.9D-01, 8.7D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.027071 1 O px 7 -0.967839 1 O px Vector 11 Occ=0.000000D+00 E= 1.485036D+00 MO Center= 7.7D-08, -3.8D-01, 7.0D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.059162 1 O py 4 1.021773 1 O py 6 -0.170969 1 O s Vector 12 Occ=0.000000D+00 E= 1.747178D+00 MO Center= 3.4D-08, -4.1D-01, 5.3D-10, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.641979 1 O pz 5 -1.013623 1 O pz 11 -0.420668 2 H s 13 0.420668 3 H s 10 -0.401895 2 H s 12 0.401895 3 H s Vector 13 Occ=0.000000D+00 E= 2.711397D+00 MO Center= -8.0D-09, -1.8D-01, 1.3D-09, r^2= 7.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.915484 1 O s 2 -1.630360 1 O s 11 -0.382461 2 H s 13 -0.382461 3 H s 8 0.278026 1 O py 10 -0.169176 2 H s 12 -0.169176 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.555171 0.000000 -0.000000 0.051984 0.000000 2 H -0.000000 0.243971 1.670913 0.000000 -0.025992 0.018247 3 H -0.000000 0.243971 -1.670913 0.000000 -0.025992 -0.018247 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 4 neb: final energy -75.959727852928467 neb: running bead 5 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.763D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 224214 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1195697 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9262976038 1.01D-02 6.56D-03 69.9 2 -75.9263135610 5.17D-05 3.06D-05 70.1 Total DFT energy = -75.926313560982 One electron energy = -123.096150589624 Coulomb energy = 45.527925043242 Exchange-Corr. energy = -7.581388651769 Nuclear repulsion energy = 9.223300637170 Numeric. integr. density = 10.000000822823 Total iterative time = 0.4s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.275240D-01 MO Center= -6.8D-08, -2.7D-02, -7.7D-09, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.684025 1 O s 1 -0.231243 1 O s 2 0.221431 1 O s Vector 3 Occ=2.000000D+00 E=-5.565601D-01 MO Center= 1.9D-08, -3.8D-02, 4.6D-09, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.399057 1 O pz 9 0.325847 1 O pz 10 0.237326 2 H s 12 -0.237326 3 H s 11 0.160189 2 H s 13 -0.160189 3 H s Vector 4 Occ=2.000000D+00 E=-2.299000D-01 MO Center= 8.8D-07, -1.7D-01, -2.7D-09, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.622408 1 O py 4 0.511150 1 O py 6 -0.154153 1 O s Vector 5 Occ=2.000000D+00 E=-2.274456D-01 MO Center= -6.6D-07, -9.7D-02, -2.9D-09, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.634170 1 O px 3 0.519087 1 O px Vector 6 Occ=0.000000D+00 E= 8.984360D-02 MO Center= -9.2D-08, 6.7D-02, 3.0D-08, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.161468 1 O s 11 -0.822217 2 H s 13 -0.822217 3 H s 10 -0.174485 2 H s 12 -0.174485 3 H s Vector 7 Occ=0.000000D+00 E= 2.214973D-01 MO Center= -3.9D-08, 7.4D-02, -3.6D-08, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.120530 2 H s 13 -1.120530 3 H s 9 -0.806564 1 O pz 5 -0.336477 1 O pz Vector 8 Occ=0.000000D+00 E= 7.885561D-01 MO Center= -9.9D-09, 9.3D-02, 2.4D-08, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.903833 2 H s 12 0.903833 3 H s 11 -0.645277 2 H s 13 -0.645277 3 H s Vector 9 Occ=0.000000D+00 E= 1.216892D+00 MO Center= 4.8D-10, -3.1D-03, -1.5D-08, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.923930 2 H s 12 -0.923930 3 H s 11 -0.627190 2 H s 13 0.627190 3 H s 5 -0.596837 1 O pz Vector 10 Occ=0.000000D+00 E= 1.468600D+00 MO Center= -1.6D-08, -9.7D-02, -2.9D-09, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.030386 1 O px 7 -0.963834 1 O px Vector 11 Occ=0.000000D+00 E= 1.471693D+00 MO Center= 1.9D-07, -1.2D-01, -2.9D-09, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.030680 1 O py 8 -0.973900 1 O py Vector 12 Occ=0.000000D+00 E= 1.968097D+00 MO Center= 9.5D-08, -1.9D-01, 7.5D-10, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 2.029913 1 O pz 5 -0.932600 1 O pz 10 -0.737638 2 H s 12 0.737638 3 H s 11 -0.430618 2 H s 13 0.430618 3 H s Vector 13 Occ=0.000000D+00 E= 2.721330D+00 MO Center= -1.1D-08, -6.5D-02, -5.4D-09, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.927796 1 O s 2 -1.631585 1 O s 11 -0.422687 2 H s 13 -0.422687 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.183675 -0.000000 0.000000 0.042141 -0.000000 2 H -0.000000 0.085580 1.769200 -0.000000 -0.021071 0.002713 3 H -0.000000 0.085580 -1.769200 -0.000000 -0.021071 -0.002713 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 5 neb: final energy -75.926313560982152 neb: running bead 6 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.691D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 224197 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1195606 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9262387502 9.64D-03 6.18D-03 70.5 2 -75.9262530696 4.73D-05 2.79D-05 70.8 Total DFT energy = -75.926253069644 One electron energy = -123.097446032738 Coulomb energy = 45.528722354445 Exchange-Corr. energy = -7.581433923038 Nuclear repulsion energy = 9.223904531688 Numeric. integr. density = 10.000000808808 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.274810D-01 MO Center= -4.9D-08, 2.7D-02, 2.3D-10, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.684019 1 O s 1 -0.231249 1 O s 2 0.221437 1 O s Vector 3 Occ=2.000000D+00 E=-5.566076D-01 MO Center= 1.3D-08, 3.8D-02, -3.9D-10, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.399062 1 O pz 9 0.325852 1 O pz 10 0.237321 2 H s 12 -0.237321 3 H s 11 0.160144 2 H s 13 -0.160144 3 H s Vector 4 Occ=2.000000D+00 E=-2.298517D-01 MO Center= 5.9D-07, 1.7D-01, 2.4D-11, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.622540 1 O py 4 0.511222 1 O py 6 0.153363 1 O s Vector 5 Occ=2.000000D+00 E=-2.274257D-01 MO Center= -4.4D-07, 9.7D-02, 6.8D-11, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.634179 1 O px 3 0.519077 1 O px Vector 6 Occ=0.000000D+00 E= 8.986106D-02 MO Center= -6.1D-08, -6.7D-02, -1.2D-09, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.161690 1 O s 11 -0.822232 2 H s 13 -0.822232 3 H s 10 -0.174542 2 H s 12 -0.174542 3 H s Vector 7 Occ=0.000000D+00 E= 2.215343D-01 MO Center= -2.6D-08, -7.4D-02, 1.7D-09, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.120640 2 H s 13 -1.120640 3 H s 9 -0.806618 1 O pz 5 -0.336430 1 O pz Vector 8 Occ=0.000000D+00 E= 7.884499D-01 MO Center= -1.1D-11, -9.2D-02, -6.9D-10, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.903788 2 H s 12 0.903788 3 H s 11 -0.645331 2 H s 13 -0.645331 3 H s Vector 9 Occ=0.000000D+00 E= 1.217212D+00 MO Center= 3.3D-10, 3.1D-03, 4.2D-10, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.923774 2 H s 12 -0.923774 3 H s 11 -0.627104 2 H s 13 0.627104 3 H s 5 -0.597272 1 O pz Vector 10 Occ=0.000000D+00 E= 1.468623D+00 MO Center= -1.6D-08, 9.7D-02, 6.8D-11, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.030391 1 O px 7 -0.963828 1 O px Vector 11 Occ=0.000000D+00 E= 1.471682D+00 MO Center= 1.3D-07, 1.2D-01, 6.7D-11, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.030683 1 O py 8 -0.973787 1 O py Vector 12 Occ=0.000000D+00 E= 1.968629D+00 MO Center= 6.4D-08, 1.8D-01, -7.1D-11, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 2.030732 1 O pz 5 -0.932384 1 O pz 10 -0.738335 2 H s 12 0.738335 3 H s 11 -0.430685 2 H s 13 0.430685 3 H s Vector 13 Occ=0.000000D+00 E= 2.721364D+00 MO Center= -7.2D-09, 6.4D-02, 1.7D-10, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.927842 1 O s 2 -1.631589 1 O s 11 -0.422757 2 H s 13 -0.422757 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 0.182645 0.000000 0.000000 -0.041957 0.000000 2 H -0.000000 -0.085183 1.769291 -0.000000 0.020979 0.002658 3 H -0.000000 -0.085183 -1.769291 -0.000000 0.020979 -0.002658 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 6 neb: final energy -75.926253069643622 neb: running bead 7 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.483D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 224425 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1196832 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9594243565 1.68D-02 8.75D-03 71.1 2 -75.9594531546 7.05D-05 3.49D-05 71.4 Total DFT energy = -75.959453154618 One electron energy = -122.433177626476 Coulomb energy = 45.090264218455 Exchange-Corr. energy = -7.556517531287 Nuclear repulsion energy = 8.939977784690 Numeric. integr. density = 10.000000788249 Total iterative time = 0.4s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.526353D-01 MO Center= -2.6D-08, 1.2D-01, 2.7D-09, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.687768 1 O s 1 -0.228827 1 O s 2 0.219121 1 O s Vector 3 Occ=2.000000D+00 E=-5.273227D-01 MO Center= 4.6D-09, 1.2D-01, -1.5D-09, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.399988 1 O pz 9 0.330432 1 O pz 10 0.236770 2 H s 12 -0.236770 3 H s 11 0.184554 2 H s 13 -0.184554 3 H s Vector 4 Occ=2.000000D+00 E=-2.732005D-01 MO Center= 8.8D-08, 4.1D-01, 7.3D-10, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.540863 1 O py 4 0.469557 1 O py 6 0.387414 1 O s Vector 5 Occ=2.000000D+00 E=-2.426173D-01 MO Center= -4.2D-08, 2.9D-01, 1.1D-09, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.628099 1 O px 3 0.525553 1 O px Vector 6 Occ=0.000000D+00 E= 8.697255D-02 MO Center= -7.1D-09, -1.7D-01, -1.0D-08, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.038142 1 O s 11 -0.814807 2 H s 13 -0.814807 3 H s 8 -0.367853 1 O py 4 -0.211807 1 O py Vector 7 Occ=0.000000D+00 E= 1.980995D-01 MO Center= -7.3D-09, -1.6D-01, 1.3D-08, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.061861 2 H s 13 -1.061861 3 H s 9 -0.770820 1 O pz 5 -0.360858 1 O pz Vector 8 Occ=0.000000D+00 E= 8.705792D-01 MO Center= 8.1D-09, -2.0D-01, -1.4D-08, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.929160 2 H s 12 0.929160 3 H s 11 -0.607894 2 H s 13 -0.607894 3 H s 8 0.171193 1 O py 4 0.153816 1 O py Vector 9 Occ=0.000000D+00 E= 1.041864D+00 MO Center= -7.4D-10, -5.1D-03, 1.1D-08, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.959913 2 H s 12 -0.959913 3 H s 11 -0.710592 2 H s 13 0.710592 3 H s 5 -0.368229 1 O pz 9 -0.263420 1 O pz Vector 10 Occ=0.000000D+00 E= 1.452541D+00 MO Center= -7.0D-09, 2.9D-01, 1.1D-09, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.027103 1 O px 7 -0.967801 1 O px Vector 11 Occ=0.000000D+00 E= 1.484775D+00 MO Center= 4.0D-08, 3.8D-01, 8.8D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.058129 1 O py 4 1.021971 1 O py 6 0.170793 1 O s Vector 12 Occ=0.000000D+00 E= 1.748692D+00 MO Center= 1.7D-08, 4.1D-01, 6.3D-10, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.645022 1 O pz 5 -1.013189 1 O pz 11 -0.420560 2 H s 13 0.420560 3 H s 10 -0.404552 2 H s 12 0.404552 3 H s Vector 13 Occ=0.000000D+00 E= 2.711368D+00 MO Center= -5.8D-10, 1.8D-01, 1.8D-09, r^2= 7.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.915503 1 O s 2 -1.630378 1 O s 11 -0.382885 2 H s 13 -0.382885 3 H s 8 -0.276069 1 O py 10 -0.168245 2 H s 12 -0.168245 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 0.552232 0.000000 -0.000000 -0.052424 0.000000 2 H -0.000000 -0.242647 1.672343 0.000000 0.026212 0.018240 3 H -0.000000 -0.242647 -1.672343 0.000000 0.026212 -0.018240 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 7 neb: final energy -75.959453154617506 neb: running bead 8 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.686D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 224404 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1196680 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9739370009 5.21D-03 3.26D-03 71.7 2 -75.9739393809 1.39D-05 8.06D-06 72.0 Total DFT energy = -75.973939380908 One electron energy = -122.115662627971 Coulomb energy = 44.840155099962 Exchange-Corr. energy = -7.541950492670 Nuclear repulsion energy = 8.843518639771 Numeric. integr. density = 10.000001714111 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.753060D-01 MO Center= -2.9D-08, 1.1D-01, 5.1D-10, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.685416 1 O s 1 -0.226437 1 O s 2 0.216837 1 O s Vector 3 Occ=2.000000D+00 E=-4.944102D-01 MO Center= 1.3D-08, 9.1D-02, 1.5D-10, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.406906 1 O pz 9 0.345116 1 O pz 10 0.231705 2 H s 12 -0.231705 3 H s 11 0.209937 2 H s 13 -0.209937 3 H s Vector 4 Occ=2.000000D+00 E=-3.247665D-01 MO Center= 2.2D-07, 4.3D-01, 6.3D-10, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.473868 1 O s 8 0.474922 1 O py 4 0.437919 1 O py Vector 5 Occ=2.000000D+00 E=-2.563938D-01 MO Center= -1.1D-07, 3.3D-01, 6.1D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623582 1 O px 3 0.530334 1 O px Vector 6 Occ=0.000000D+00 E= 8.781481D-02 MO Center= -5.3D-08, -3.2D-01, -3.8D-09, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.952007 1 O s 11 -0.801503 2 H s 13 -0.801503 3 H s 8 -0.470357 1 O py 4 -0.266994 1 O py Vector 7 Occ=0.000000D+00 E= 1.778970D-01 MO Center= -1.5D-08, -2.5D-01, 3.4D-09, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.041961 2 H s 13 -1.041961 3 H s 9 -0.731856 1 O pz 5 -0.372354 1 O pz Vector 8 Occ=0.000000D+00 E= 9.176395D-01 MO Center= -5.9D-09, -1.4D-01, -3.8D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.939626 2 H s 12 -0.939626 3 H s 11 -0.824409 2 H s 13 0.824409 3 H s 9 -0.245470 1 O pz 5 -0.215862 1 O pz Vector 9 Occ=0.000000D+00 E= 9.722186D-01 MO Center= 3.0D-08, -2.9D-01, 3.1D-09, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.937844 2 H s 12 0.937844 3 H s 11 -0.576344 2 H s 13 -0.576344 3 H s 4 0.312059 1 O py Vector 10 Occ=0.000000D+00 E= 1.439041D+00 MO Center= 9.1D-09, 3.3D-01, 6.1D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024643 1 O px 7 -0.970718 1 O px Vector 11 Occ=0.000000D+00 E= 1.525092D+00 MO Center= 1.0D-07, 4.9D-01, 6.3D-10, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.165100 1 O py 4 -0.986742 1 O py 10 0.311834 2 H s 12 0.311834 3 H s 6 -0.159286 1 O s Vector 12 Occ=0.000000D+00 E= 1.647124D+00 MO Center= 3.9D-08, 4.0D-01, 7.7D-10, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.430638 1 O pz 5 -1.034444 1 O pz 11 -0.454857 2 H s 13 0.454857 3 H s 10 -0.207538 2 H s 12 0.207538 3 H s Vector 13 Occ=0.000000D+00 E= 2.729948D+00 MO Center= -2.1D-08, 1.5D-01, 5.2D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.929031 1 O s 2 -1.627438 1 O s 8 -0.474172 1 O py 11 -0.342285 2 H s 13 -0.342285 3 H s 10 -0.274177 2 H s 12 -0.274177 3 H s 4 0.152412 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 0.630684 0.000000 0.000000 -0.003030 0.000000 2 H -0.000000 -0.515332 1.491004 -0.000000 0.001515 0.000600 3 H -0.000000 -0.515332 -1.491004 -0.000000 0.001515 -0.000600 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 8 neb: final energy -75.973939380908305 neb: running bead 9 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.607D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 224366 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1196497 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9739613822 2.86D-03 1.20D-03 72.3 2 -75.9739618751 7.94D-06 4.26D-06 72.6 Total DFT energy = -75.973961875089 One electron energy = -122.103670199094 Coulomb energy = 44.830041297370 Exchange-Corr. energy = -7.541301018137 Nuclear repulsion energy = 8.840968044772 Numeric. integr. density = 10.000001493702 Total iterative time = 0.4s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.764861D-01 MO Center= -2.5D-08, -3.5D-02, 6.4D-10, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.685041 1 O s 1 -0.226273 1 O s 2 0.216686 1 O s Vector 3 Occ=2.000000D+00 E=-4.923938D-01 MO Center= 1.0D-08, -5.4D-02, 6.2D-11, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.407416 1 O pz 9 0.346183 1 O pz 10 0.231263 2 H s 12 -0.231263 3 H s 11 0.211588 2 H s 13 -0.211588 3 H s Vector 4 Occ=2.000000D+00 E=-3.274995D-01 MO Center= 1.6D-07, 2.8D-01, 6.6D-10, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.477353 1 O s 8 0.471690 1 O py 4 0.436361 1 O py Vector 5 Occ=2.000000D+00 E=-2.570272D-01 MO Center= -8.2D-08, 1.9D-01, 7.6D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623387 1 O px 3 0.530540 1 O px Vector 6 Occ=0.000000D+00 E= 8.755191D-02 MO Center= -3.3D-08, -4.7D-01, 3.8D-09, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.947665 1 O s 11 -0.800097 2 H s 13 -0.800097 3 H s 8 -0.474454 1 O py 4 -0.269226 1 O py Vector 7 Occ=0.000000D+00 E= 1.769067D-01 MO Center= -1.1D-08, -4.0D-01, -3.6D-09, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.042232 2 H s 13 -1.042232 3 H s 9 -0.729617 1 O pz 5 -0.372629 1 O pz Vector 8 Occ=0.000000D+00 E= 9.123568D-01 MO Center= -4.7D-09, -2.9D-01, -6.2D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.937932 2 H s 12 -0.937932 3 H s 11 -0.831329 2 H s 13 0.831329 3 H s 9 -0.242191 1 O pz 5 -0.209592 1 O pz Vector 9 Occ=0.000000D+00 E= 9.770749D-01 MO Center= 2.6D-08, -4.4D-01, 5.1D-09, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.937266 2 H s 12 0.937266 3 H s 11 -0.575429 2 H s 13 -0.575429 3 H s 4 0.321281 1 O py Vector 10 Occ=0.000000D+00 E= 1.438432D+00 MO Center= 4.9D-09, 1.9D-01, 7.6D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024536 1 O px 7 -0.970843 1 O px Vector 11 Occ=0.000000D+00 E= 1.528196D+00 MO Center= 7.5D-08, 3.5D-01, 6.0D-11, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.170950 1 O py 4 -0.983797 1 O py 10 0.321878 2 H s 12 0.321878 3 H s 6 -0.156914 1 O s Vector 12 Occ=0.000000D+00 E= 1.643605D+00 MO Center= 2.9D-08, 2.6D-01, 1.7D-09, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.422239 1 O pz 5 -1.034784 1 O pz 11 -0.457201 2 H s 13 0.457201 3 H s 10 -0.199834 2 H s 12 0.199834 3 H s Vector 13 Occ=0.000000D+00 E= 2.731326D+00 MO Center= -1.6D-08, 4.4D-03, 3.4D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.929544 1 O s 2 -1.626972 1 O s 8 -0.485292 1 O py 11 -0.339675 2 H s 13 -0.339675 3 H s 10 -0.280626 2 H s 12 -0.280626 3 H s 4 0.156289 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 0.362516 0.000000 0.000000 -0.000280 0.000000 2 H -0.000000 -0.800180 1.479487 -0.000000 0.000140 -0.001051 3 H -0.000000 -0.800180 -1.479487 -0.000000 0.000140 0.001051 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 9 neb: final energy -75.973961875089131 neb: sum0,sum0_old= 1.6878082843266727E-004 1.6038610593552835E-004 1 F 0.50000000000000011 neb: s=g and itm reset to 0 neb: ||,= 1.2664363621419292E-003 3.5368777823193933E-004 neb: running internal beads neb: running bead 2 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.423D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 224349 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1196436 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9739537544 2.00D-03 1.27D-03 73.2 2 -75.9739540897 5.23D-06 3.27D-06 74.4 Total DFT energy = -75.973954089707 One electron energy = -122.105877059103 Coulomb energy = 44.830209612588 Exchange-Corr. energy = -7.541372133047 Nuclear repulsion energy = 8.843085489855 Numeric. integr. density = 10.000001424209 Total iterative time = 1.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.768688D-01 MO Center= -5.5D-09, 3.8D-02, 4.6D-10, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.684868 1 O s 1 -0.226223 1 O s 2 0.216640 1 O s Vector 3 Occ=2.000000D+00 E=-4.920447D-01 MO Center= 9.3D-10, 5.6D-02, 1.4D-10, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.407568 1 O pz 9 0.346375 1 O pz 10 0.231218 2 H s 12 -0.231218 3 H s 11 0.211889 2 H s 13 -0.211889 3 H s Vector 4 Occ=2.000000D+00 E=-3.281021D-01 MO Center= 1.1D-08, -2.8D-01, 5.8D-10, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 -0.478170 1 O s 8 0.471007 1 O py 4 0.436043 1 O py Vector 5 Occ=2.000000D+00 E=-2.571769D-01 MO Center= -9.9D-11, -1.9D-01, 6.5D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623355 1 O px 3 0.530574 1 O px Vector 6 Occ=0.000000D+00 E= 8.759217D-02 MO Center= 4.6D-10, 4.7D-01, 4.4D-09, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.947157 1 O s 11 -0.799997 2 H s 13 -0.799997 3 H s 8 0.475265 1 O py 4 0.269606 1 O py Vector 7 Occ=0.000000D+00 E= 1.768178D-01 MO Center= -9.9D-10, 4.0D-01, -4.3D-09, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.042837 2 H s 13 -1.042837 3 H s 9 -0.729207 1 O pz 5 -0.372620 1 O pz Vector 8 Occ=0.000000D+00 E= 9.113074D-01 MO Center= -4.3D-10, 3.0D-01, -4.1D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.937663 2 H s 12 -0.937663 3 H s 11 -0.832511 2 H s 13 0.832511 3 H s 9 -0.242214 1 O pz 5 -0.208181 1 O pz Vector 9 Occ=0.000000D+00 E= 9.784411D-01 MO Center= -5.0D-10, 4.4D-01, 3.3D-09, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.937304 2 H s 12 0.937304 3 H s 11 -0.574931 2 H s 13 -0.574931 3 H s 4 -0.323417 1 O py Vector 10 Occ=0.000000D+00 E= 1.438301D+00 MO Center= -1.0D-09, -1.9D-01, 6.5D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024519 1 O px 7 -0.970863 1 O px Vector 11 Occ=0.000000D+00 E= 1.528838D+00 MO Center= 6.9D-09, -3.5D-01, 2.0D-11, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.172403 1 O py 4 -0.983113 1 O py 10 -0.324153 2 H s 12 -0.324153 3 H s 6 0.156782 1 O s Vector 12 Occ=0.000000D+00 E= 1.642831D+00 MO Center= 2.7D-09, -2.5D-01, 1.5D-09, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.420607 1 O pz 5 -1.034878 1 O pz 11 -0.458239 2 H s 13 0.458239 3 H s 10 -0.197951 2 H s 12 0.197951 3 H s Vector 13 Occ=0.000000D+00 E= 2.731836D+00 MO Center= -7.5D-10, -2.2D-03, 2.2D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.930242 1 O s 2 -1.626971 1 O s 8 0.487949 1 O py 11 -0.339276 2 H s 13 -0.339276 3 H s 10 -0.282192 2 H s 12 -0.282192 3 H s 4 -0.157094 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.359733 0.000000 -0.000000 -0.000070 -0.000000 2 H -0.000000 0.806301 1.476456 0.000000 0.000035 -0.001634 3 H -0.000000 0.806301 -1.476456 0.000000 0.000035 0.001634 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 2 neb: final energy -75.973954089707149 neb: running bead 3 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.573D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 179425 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1196051 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9739250311 3.59D-03 2.13D-03 76.1 2 -75.9739258665 7.81D-06 4.38D-06 76.6 Total DFT energy = -75.973925866467 One electron energy = -122.109460351587 Coulomb energy = 44.837882604593 Exchange-Corr. energy = -7.541695850956 Nuclear repulsion energy = 8.839347731482 Numeric. integr. density = 10.000001182128 Total iterative time = 2.0s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.748766D-01 MO Center= -2.1D-08, -1.0D-01, 4.6D-10, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.685631 1 O s 1 -0.226488 1 O s 2 0.216886 1 O s Vector 3 Occ=2.000000D+00 E=-4.946001D-01 MO Center= 7.9D-09, -8.6D-02, 2.2D-11, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.406749 1 O pz 9 0.345012 1 O pz 10 0.231684 2 H s 12 -0.231684 3 H s 11 0.209758 2 H s 13 -0.209758 3 H s Vector 4 Occ=2.000000D+00 E=-3.242628D-01 MO Center= 1.3D-07, -4.2D-01, 5.6D-10, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 -0.473139 1 O s 8 0.475463 1 O py 4 0.438157 1 O py Vector 5 Occ=2.000000D+00 E=-2.562564D-01 MO Center= -5.9D-08, -3.3D-01, 5.4D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623600 1 O px 3 0.530316 1 O px Vector 6 Occ=0.000000D+00 E= 8.767321D-02 MO Center= -2.5D-08, 3.2D-01, -6.1D-10, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.952006 1 O s 11 -0.801360 2 H s 13 -0.801360 3 H s 8 0.469736 1 O py 4 0.266769 1 O py Vector 7 Occ=0.000000D+00 E= 1.778584D-01 MO Center= -8.7D-09, 2.5D-01, 4.8D-10, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.041022 2 H s 13 -1.041022 3 H s 9 -0.732116 1 O pz 5 -0.372414 1 O pz Vector 8 Occ=0.000000D+00 E= 9.184502D-01 MO Center= -3.5D-09, 1.5D-01, -3.8D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.939737 2 H s 12 -0.939737 3 H s 11 -0.823780 2 H s 13 0.823780 3 H s 9 -0.244677 1 O pz 5 -0.217126 1 O pz Vector 9 Occ=0.000000D+00 E= 9.707691D-01 MO Center= 1.6D-08, 3.0D-01, 3.1D-09, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.937620 2 H s 12 0.937620 3 H s 11 -0.577069 2 H s 13 -0.577069 3 H s 4 -0.310198 1 O py Vector 10 Occ=0.000000D+00 E= 1.439149D+00 MO Center= 2.4D-09, -3.3D-01, 5.4D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024652 1 O px 7 -0.970706 1 O px Vector 11 Occ=0.000000D+00 E= 1.524621D+00 MO Center= 5.9D-08, -4.8D-01, 4.4D-10, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.163747 1 O py 4 -0.987303 1 O py 10 -0.309909 2 H s 12 -0.309909 3 H s 6 0.159000 1 O s Vector 12 Occ=0.000000D+00 E= 1.647829D+00 MO Center= 2.3D-08, -4.0D-01, 8.2D-10, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.431873 1 O pz 5 -1.034330 1 O pz 11 -0.453523 2 H s 13 0.453523 3 H s 10 -0.209365 2 H s 12 0.209365 3 H s Vector 13 Occ=0.000000D+00 E= 2.729335D+00 MO Center= -1.2D-08, -1.4D-01, 3.8D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.927896 1 O s 2 -1.627334 1 O s 8 0.471788 1 O py 11 -0.342435 2 H s 13 -0.342435 3 H s 10 -0.272762 2 H s 12 -0.272762 3 H s 4 -0.151782 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.620125 0.000000 -0.000000 0.003102 -0.000000 2 H -0.000000 0.523349 1.493934 0.000000 -0.001551 0.001272 3 H -0.000000 0.523349 -1.493934 0.000000 -0.001551 -0.001272 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.02 | ---------------------------------------- | WALL | 0.00 | 0.02 | ---------------------------------------- neb: finished bead 3 neb: final energy -75.973925866467383 neb: running bead 4 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.671D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 224227 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1195768 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9591109894 1.55D-02 8.04D-03 77.2 2 -75.9591353569 6.03D-05 3.99D-05 77.5 Total DFT energy = -75.959135356893 One electron energy = -122.497021693518 Coulomb energy = 45.122661263926 Exchange-Corr. energy = -7.559285055694 Nuclear repulsion energy = 8.974510128393 Numeric. integr. density = 10.000000940804 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.536325D-01 MO Center= -3.4D-08, -1.2D-01, -2.3D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.686896 1 O s 1 -0.228778 1 O s 2 0.219091 1 O s Vector 3 Occ=2.000000D+00 E=-5.292320D-01 MO Center= 1.2D-08, -1.2D-01, 2.0D-10, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.400508 1 O pz 9 0.329590 1 O pz 10 0.237474 2 H s 12 -0.237474 3 H s 11 0.183246 2 H s 13 -0.183246 3 H s Vector 4 Occ=2.000000D+00 E=-2.726076D-01 MO Center= 2.9D-07, -4.1D-01, -5.0D-11, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.542454 1 O py 4 0.470383 1 O py 6 -0.385256 1 O s Vector 5 Occ=2.000000D+00 E=-2.426548D-01 MO Center= -1.8D-07, -2.9D-01, -4.4D-11, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.628278 1 O px 3 0.525364 1 O px Vector 6 Occ=0.000000D+00 E= 8.850963D-02 MO Center= -5.2D-08, 1.7D-01, 9.2D-10, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.045457 1 O s 11 -0.817868 2 H s 13 -0.817868 3 H s 8 0.364815 1 O py 4 0.209468 1 O py Vector 7 Occ=0.000000D+00 E= 1.996236D-01 MO Center= -1.9D-08, 1.5D-01, -1.2D-09, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.067801 2 H s 13 -1.067801 3 H s 9 -0.771904 1 O pz 5 -0.359601 1 O pz Vector 8 Occ=0.000000D+00 E= 8.712124D-01 MO Center= 1.5D-08, 2.0D-01, 1.2D-09, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.930514 2 H s 12 0.930514 3 H s 11 -0.604255 2 H s 13 -0.604255 3 H s 8 -0.175476 1 O py 4 -0.151674 1 O py Vector 9 Occ=0.000000D+00 E= 1.047403D+00 MO Center= -1.5D-09, 1.1D-04, -9.8D-10, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.962434 2 H s 12 -0.962434 3 H s 11 -0.704551 2 H s 13 0.704551 3 H s 5 -0.371170 1 O pz 9 -0.273323 1 O pz Vector 10 Occ=0.000000D+00 E= 1.452697D+00 MO Center= -2.3D-09, -2.9D-01, -4.4D-11, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.027200 1 O px 7 -0.967685 1 O px Vector 11 Occ=0.000000D+00 E= 1.484020D+00 MO Center= 1.0D-07, -3.8D-01, -3.7D-12, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.057052 1 O py 4 1.022330 1 O py 6 -0.173150 1 O s Vector 12 Occ=0.000000D+00 E= 1.749555D+00 MO Center= 4.4D-08, -4.1D-01, 2.9D-11, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.653702 1 O pz 5 -1.012642 1 O pz 11 -0.426382 2 H s 13 0.426382 3 H s 10 -0.406984 2 H s 12 0.406984 3 H s Vector 13 Occ=0.000000D+00 E= 2.713305D+00 MO Center= -1.2D-08, -1.8D-01, -1.3D-10, r^2= 7.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.921380 1 O s 2 -1.631415 1 O s 11 -0.385774 2 H s 13 -0.385774 3 H s 8 0.274412 1 O py 10 -0.167447 2 H s 12 -0.167447 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.549810 -0.000000 0.000000 0.055124 -0.000000 2 H -0.000000 0.236649 1.668344 -0.000000 -0.027562 0.015496 3 H -0.000000 0.236649 -1.668344 -0.000000 -0.027562 -0.015496 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 4 neb: final energy -75.959135356893071 neb: running bead 5 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.627D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 224222 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1195727 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9259027102 9.03D-03 5.31D-03 78.1 2 -75.9259142280 3.26D-05 1.58D-05 78.4 Total DFT energy = -75.925914228044 One electron energy = -123.122780599156 Coulomb energy = 45.541261439282 Exchange-Corr. energy = -7.582459634084 Nuclear repulsion energy = 9.238064565913 Numeric. integr. density = 10.000000741474 Total iterative time = 0.8s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.277410D-01 MO Center= -4.0D-08, -2.8D-02, 5.6D-11, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.683759 1 O s 1 -0.231281 1 O s 2 0.221493 1 O s Vector 3 Occ=2.000000D+00 E=-5.574645D-01 MO Center= 9.6D-09, -3.9D-02, -3.1D-10, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.399338 1 O pz 9 0.325633 1 O pz 10 0.237485 2 H s 12 -0.237485 3 H s 11 0.159554 2 H s 13 -0.159554 3 H s Vector 4 Occ=2.000000D+00 E=-2.297847D-01 MO Center= 4.4D-07, -1.7D-01, -3.5D-11, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.623302 1 O py 4 0.511639 1 O py Vector 5 Occ=2.000000D+00 E=-2.275162D-01 MO Center= -3.3D-07, -9.6D-02, 7.0D-12, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.634233 1 O px 3 0.519019 1 O px Vector 6 Occ=0.000000D+00 E= 9.057394D-02 MO Center= -4.6D-08, 6.2D-02, 7.1D-10, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.164753 1 O s 11 -0.823333 2 H s 13 -0.823333 3 H s 10 -0.174402 2 H s 12 -0.174402 3 H s Vector 7 Occ=0.000000D+00 E= 2.220031D-01 MO Center= -2.0D-08, 6.9D-02, -3.1D-10, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.122737 2 H s 13 -1.122737 3 H s 9 -0.806942 1 O pz 5 -0.335825 1 O pz Vector 8 Occ=0.000000D+00 E= 7.881028D-01 MO Center= 4.7D-09, 8.7D-02, 2.8D-11, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.903870 2 H s 12 0.903870 3 H s 11 -0.644237 2 H s 13 -0.644237 3 H s Vector 9 Occ=0.000000D+00 E= 1.221098D+00 MO Center= 3.0D-10, -5.6D-03, -1.2D-10, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.923303 2 H s 12 -0.923303 3 H s 11 -0.625776 2 H s 13 0.625776 3 H s 5 -0.601061 1 O pz Vector 10 Occ=0.000000D+00 E= 1.468627D+00 MO Center= -1.4D-08, -9.6D-02, 7.0D-12, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.030420 1 O px 7 -0.963792 1 O px Vector 11 Occ=0.000000D+00 E= 1.471494D+00 MO Center= 9.7D-08, -1.2D-01, 7.7D-12, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.030702 1 O py 8 -0.973158 1 O py Vector 12 Occ=0.000000D+00 E= 1.971344D+00 MO Center= 4.9D-08, -1.8D-01, -1.3D-12, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 2.038646 1 O pz 5 -0.930276 1 O pz 10 -0.743839 2 H s 12 0.743839 3 H s 11 -0.432723 2 H s 13 0.432723 3 H s Vector 13 Occ=0.000000D+00 E= 2.722078D+00 MO Center= -4.4D-09, -6.5D-02, 5.7D-12, r^2= 8.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.929877 1 O s 2 -1.631904 1 O s 11 -0.423981 2 H s 13 -0.423981 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.181512 0.000000 -0.000000 0.041189 -0.000000 2 H -0.000000 0.078022 1.767718 0.000000 -0.020595 0.001150 3 H -0.000000 0.078022 -1.767718 0.000000 -0.020595 -0.001150 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 5 neb: final energy -75.925914228044121 neb: running bead 6 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.668D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 224203 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1195636 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9258665904 8.67D-03 5.02D-03 79.0 2 -75.9258770444 3.01D-05 1.44D-05 79.3 Total DFT energy = -75.925877044370 One electron energy = -123.123610290255 Coulomb energy = 45.541765148998 Exchange-Corr. energy = -7.582488800181 Nuclear repulsion energy = 9.238456897069 Numeric. integr. density = 10.000000733511 Total iterative time = 0.6s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.277157D-01 MO Center= -4.4D-08, 2.8D-02, 3.1D-10, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.683755 1 O s 1 -0.231285 1 O s 2 0.221496 1 O s Vector 3 Occ=2.000000D+00 E=-5.574949D-01 MO Center= 1.1D-08, 3.9D-02, -1.9D-10, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.399341 1 O pz 9 0.325636 1 O pz 10 0.237482 2 H s 12 -0.237482 3 H s 11 0.159526 2 H s 13 -0.159526 3 H s Vector 4 Occ=2.000000D+00 E=-2.297559D-01 MO Center= 5.3D-07, 1.7D-01, 8.2D-11, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.623383 1 O py 4 0.511683 1 O py Vector 5 Occ=2.000000D+00 E=-2.275046D-01 MO Center= -4.0D-07, 9.6D-02, 1.0D-10, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.634239 1 O px 3 0.519013 1 O px Vector 6 Occ=0.000000D+00 E= 9.058607D-02 MO Center= -5.5D-08, -6.2D-02, -9.4D-10, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.164893 1 O s 11 -0.823344 2 H s 13 -0.823344 3 H s 10 -0.174436 2 H s 12 -0.174436 3 H s Vector 7 Occ=0.000000D+00 E= 2.220261D-01 MO Center= -2.4D-08, -6.9D-02, 1.2D-09, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.122807 2 H s 13 -1.122807 3 H s 9 -0.806975 1 O pz 5 -0.335796 1 O pz Vector 8 Occ=0.000000D+00 E= 7.880382D-01 MO Center= 1.1D-09, -8.7D-02, -9.4D-10, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.903843 2 H s 12 0.903843 3 H s 11 -0.644268 2 H s 13 -0.644268 3 H s Vector 9 Occ=0.000000D+00 E= 1.221299D+00 MO Center= 3.5D-10, 5.5D-03, 5.7D-10, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.923205 2 H s 12 -0.923205 3 H s 11 -0.625724 2 H s 13 0.625724 3 H s 5 -0.601332 1 O pz Vector 10 Occ=0.000000D+00 E= 1.468640D+00 MO Center= -1.5D-08, 9.6D-02, 1.0D-10, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.030423 1 O px 7 -0.963788 1 O px Vector 11 Occ=0.000000D+00 E= 1.471487D+00 MO Center= 1.1D-07, 1.2D-01, 9.7D-11, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.030704 1 O py 8 -0.973089 1 O py Vector 12 Occ=0.000000D+00 E= 1.971673D+00 MO Center= 5.8D-08, 1.8D-01, -5.7D-11, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 2.039159 1 O pz 5 -0.930139 1 O pz 10 -0.744275 2 H s 12 0.744275 3 H s 11 -0.432767 2 H s 13 0.432767 3 H s Vector 13 Occ=0.000000D+00 E= 2.722099D+00 MO Center= -6.0D-09, 6.4D-02, 2.0D-10, r^2= 8.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.929909 1 O s 2 -1.631907 1 O s 11 -0.424026 2 H s 13 -0.424026 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 0.180845 0.000000 -0.000000 -0.041070 0.000000 2 H -0.000000 -0.077788 1.767769 0.000000 0.020535 0.001113 3 H -0.000000 -0.077788 -1.767769 0.000000 0.020535 -0.001113 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 6 neb: final energy -75.925877044369741 neb: running bead 7 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.579D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 224186 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1195545 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9588870124 1.52D-02 7.99D-03 80.1 2 -75.9589099045 5.78D-05 3.77D-05 80.6 Total DFT energy = -75.958909904466 One electron energy = -122.502323573484 Coulomb energy = 45.126190057610 Exchange-Corr. energy = -7.559505145118 Nuclear repulsion energy = 8.976728756526 Numeric. integr. density = 10.000000980643 Total iterative time = 1.1s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.534588D-01 MO Center= 2.8D-08, 1.2D-01, -7.6D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.686863 1 O s 1 -0.228793 1 O s 2 0.219106 1 O s Vector 3 Occ=2.000000D+00 E=-5.295198D-01 MO Center= -8.0D-09, 1.2D-01, 4.3D-10, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.400485 1 O pz 9 0.329488 1 O pz 10 0.237512 2 H s 12 -0.237512 3 H s 11 0.183029 2 H s 13 -0.183029 3 H s Vector 4 Occ=2.000000D+00 E=-2.721766D-01 MO Center= -1.9D-07, 4.1D-01, -1.7D-10, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.543104 1 O py 4 0.470700 1 O py 6 0.384171 1 O s Vector 5 Occ=2.000000D+00 E=-2.425275D-01 MO Center= 1.1D-07, 2.9D-01, -2.9D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.628327 1 O px 3 0.525312 1 O px Vector 6 Occ=0.000000D+00 E= 8.852280D-02 MO Center= 3.1D-08, -1.7D-01, 1.5D-09, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.046451 1 O s 11 -0.817985 2 H s 13 -0.817985 3 H s 8 -0.363593 1 O py 4 -0.208778 1 O py Vector 7 Occ=0.000000D+00 E= 1.998374D-01 MO Center= 1.3D-08, -1.5D-01, -2.3D-09, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.068276 2 H s 13 -1.068276 3 H s 9 -0.772230 1 O pz 5 -0.359421 1 O pz Vector 8 Occ=0.000000D+00 E= 8.704107D-01 MO Center= -1.0D-08, -2.0D-01, 3.7D-09, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.930359 2 H s 12 0.930359 3 H s 11 -0.604505 2 H s 13 -0.604505 3 H s 8 0.175332 1 O py 4 0.150507 1 O py Vector 9 Occ=0.000000D+00 E= 1.048774D+00 MO Center= 1.0D-09, 2.5D-04, -2.6D-09, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.962511 2 H s 12 -0.962511 3 H s 11 -0.703590 2 H s 13 0.703590 3 H s 5 -0.372811 1 O pz 9 -0.273268 1 O pz Vector 10 Occ=0.000000D+00 E= 1.452830D+00 MO Center= 4.2D-09, 2.9D-01, -2.9D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.027227 1 O px 7 -0.967653 1 O px Vector 11 Occ=0.000000D+00 E= 1.483813D+00 MO Center= -7.0D-08, 3.7D-01, -2.0D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.056219 1 O py 4 1.022485 1 O py 6 0.173000 1 O s Vector 12 Occ=0.000000D+00 E= 1.750777D+00 MO Center= -3.0D-08, 4.1D-01, -1.4D-10, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.656271 1 O pz 5 -1.012274 1 O pz 11 -0.426363 2 H s 13 0.426363 3 H s 10 -0.409168 2 H s 12 0.409168 3 H s Vector 13 Occ=0.000000D+00 E= 2.713306D+00 MO Center= 6.8D-09, 1.8D-01, -4.7D-10, r^2= 7.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.921456 1 O s 2 -1.631438 1 O s 11 -0.386142 2 H s 13 -0.386142 3 H s 8 -0.272840 1 O py 10 -0.166701 2 H s 12 -0.166701 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -0.000000 0.547501 -0.000000 0.000000 -0.055482 -0.000000 2 H 0.000000 -0.235478 1.669413 -0.000000 0.027741 0.015449 3 H 0.000000 -0.235478 -1.669413 -0.000000 0.027741 -0.015449 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 7 neb: final energy -75.958909904465784 neb: running bead 8 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.603D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 224146 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1195352 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9739114481 4.35D-03 2.74D-03 81.3 2 -75.9739128517 1.13D-05 7.32D-06 81.5 Total DFT energy = -75.973912851735 One electron energy = -122.108912079327 Coulomb energy = 44.838238955426 Exchange-Corr. energy = -7.541687975061 Nuclear repulsion energy = 8.838448247226 Numeric. integr. density = 10.000001182862 Total iterative time = 0.7s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.746447D-01 MO Center= -2.4D-08, 1.1D-01, 4.5D-10, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.685724 1 O s 1 -0.226518 1 O s 2 0.216913 1 O s Vector 3 Occ=2.000000D+00 E=-4.948432D-01 MO Center= 9.7D-09, 8.8D-02, 3.5D-11, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.406657 1 O pz 9 0.344884 1 O pz 10 0.231719 2 H s 12 -0.231719 3 H s 11 0.209553 2 H s 13 -0.209553 3 H s Vector 4 Occ=2.000000D+00 E=-3.238609D-01 MO Center= 1.6D-07, 4.2D-01, 5.9D-10, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.475923 1 O py 6 0.472599 1 O s 4 0.438373 1 O py Vector 5 Occ=2.000000D+00 E=-2.561567D-01 MO Center= -8.1D-08, 3.3D-01, 5.5D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623623 1 O px 3 0.530290 1 O px Vector 6 Occ=0.000000D+00 E= 8.765512D-02 MO Center= -3.2D-08, -3.2D-01, -1.3D-09, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.952420 1 O s 11 -0.801447 2 H s 13 -0.801447 3 H s 8 -0.469163 1 O py 4 -0.266490 1 O py Vector 7 Occ=0.000000D+00 E= 1.779436D-01 MO Center= -1.1D-08, -2.5D-01, 1.1D-09, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.040750 2 H s 13 -1.040750 3 H s 9 -0.732402 1 O pz 5 -0.372402 1 O pz Vector 8 Occ=0.000000D+00 E= 9.191922D-01 MO Center= -4.3D-09, -1.4D-01, -4.0D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.939927 2 H s 12 -0.939927 3 H s 11 -0.822951 2 H s 13 0.822951 3 H s 9 -0.244752 1 O pz 5 -0.218093 1 O pz Vector 9 Occ=0.000000D+00 E= 9.698918D-01 MO Center= 2.4D-08, -2.9D-01, 3.4D-09, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.937603 2 H s 12 0.937603 3 H s 11 -0.577366 2 H s 13 -0.577366 3 H s 4 0.308800 1 O py Vector 10 Occ=0.000000D+00 E= 1.439239D+00 MO Center= 4.3D-09, 3.3D-01, 5.5D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024665 1 O px 7 -0.970691 1 O px Vector 11 Occ=0.000000D+00 E= 1.524200D+00 MO Center= 7.3D-08, 4.8D-01, 5.7D-10, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.162811 1 O py 4 -0.987731 1 O py 10 0.308418 2 H s 12 0.308418 3 H s 6 -0.159137 1 O s Vector 12 Occ=0.000000D+00 E= 1.648375D+00 MO Center= 2.9D-08, 4.0D-01, 6.9D-10, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.433040 1 O pz 5 -1.034261 1 O pz 11 -0.452930 2 H s 13 0.452930 3 H s 10 -0.210631 2 H s 12 0.210631 3 H s Vector 13 Occ=0.000000D+00 E= 2.729033D+00 MO Center= -1.5D-08, 1.5D-01, 3.9D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.927527 1 O s 2 -1.627347 1 O s 8 -0.470064 1 O py 11 -0.342722 2 H s 13 -0.342722 3 H s 10 -0.271757 2 H s 12 -0.271757 3 H s 4 0.151234 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 0.623341 0.000000 0.000000 -0.003391 -0.000000 2 H -0.000000 -0.517814 1.495838 -0.000000 0.001695 0.001610 3 H -0.000000 -0.517814 -1.495838 -0.000000 0.001695 -0.001610 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 8 neb: final energy -75.973912851735108 neb: running bead 9 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.915D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 224146 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1195352 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9739589998 1.15D-03 4.79D-04 82.0 2 -75.9739590719 3.24D-05 2.38D-05 82.3 Total DFT energy = -75.973959071882 One electron energy = -122.108974025373 Coulomb energy = 44.832420624602 Exchange-Corr. energy = -7.541531127172 Nuclear repulsion energy = 8.844125456060 Numeric. integr. density = 10.000001475340 Total iterative time = 0.6s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.767026D-01 MO Center= -6.7D-08, -3.6D-02, 3.5D-10, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.684915 1 O s 1 -0.226249 1 O s 2 0.216663 1 O s Vector 3 Occ=2.000000D+00 E=-4.924059D-01 MO Center= 3.5D-08, -5.5D-02, 1.3D-10, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.407490 1 O pz 9 0.346181 1 O pz 10 0.231311 2 H s 12 -0.231311 3 H s 11 0.211591 2 H s 13 -0.211591 3 H s Vector 4 Occ=2.000000D+00 E=-3.276512D-01 MO Center= 5.6D-07, 2.8D-01, 6.3D-10, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.477614 1 O s 8 0.471546 1 O py 4 0.436305 1 O py Vector 5 Occ=2.000000D+00 E=-2.570770D-01 MO Center= -2.5D-07, 1.9D-01, 5.6D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623387 1 O px 3 0.530540 1 O px Vector 6 Occ=0.000000D+00 E= 8.766603D-02 MO Center= -1.4D-07, -4.7D-01, -6.5D-10, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.947980 1 O s 11 -0.800291 2 H s 13 -0.800291 3 H s 8 -0.474581 1 O py 4 -0.269218 1 O py Vector 7 Occ=0.000000D+00 E= 1.770114D-01 MO Center= -3.8D-08, -4.0D-01, 2.7D-10, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.042898 2 H s 13 -1.042898 3 H s 9 -0.729601 1 O pz 5 -0.372563 1 O pz Vector 8 Occ=0.000000D+00 E= 9.121902D-01 MO Center= -1.6D-08, -2.9D-01, -1.5D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.937971 2 H s 12 -0.937971 3 H s 11 -0.831270 2 H s 13 0.831270 3 H s 9 -0.242964 1 O pz 5 -0.209190 1 O pz Vector 9 Occ=0.000000D+00 E= 9.777292D-01 MO Center= 3.8D-08, -4.4D-01, 9.7D-10, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.937455 2 H s 12 0.937455 3 H s 11 -0.575000 2 H s 13 -0.575000 3 H s 4 0.321916 1 O py Vector 10 Occ=0.000000D+00 E= 1.438401D+00 MO Center= 6.3D-08, 1.9D-01, 5.6D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024536 1 O px 7 -0.970843 1 O px Vector 11 Occ=0.000000D+00 E= 1.528302D+00 MO Center= 2.4D-07, 3.5D-01, 6.7D-10, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.171476 1 O py 4 -0.983607 1 O py 10 0.322501 2 H s 12 0.322501 3 H s 6 -0.157287 1 O s Vector 12 Occ=0.000000D+00 E= 1.643393D+00 MO Center= 1.0D-07, 2.5D-01, 6.8D-10, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.422016 1 O pz 5 -1.034833 1 O pz 11 -0.457971 2 H s 13 0.457971 3 H s 10 -0.199148 2 H s 12 0.199148 3 H s Vector 13 Occ=0.000000D+00 E= 2.731657D+00 MO Center= -4.0D-08, 3.6D-03, 3.4D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.930309 1 O s 2 -1.627077 1 O s 8 -0.486155 1 O py 11 -0.339759 2 H s 13 -0.339759 3 H s 10 -0.281154 2 H s 12 -0.281154 3 H s 4 0.156442 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 0.361317 0.000000 0.000000 -0.000442 -0.000000 2 H -0.000000 -0.801897 1.478269 -0.000000 0.000221 -0.001404 3 H -0.000000 -0.801897 -1.478269 -0.000000 0.000221 0.001404 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 9 neb: final energy -75.973959071882391 neb: sum0,sum0_old= 1.2979107228879095E-004 1.6038610593552835E-004 2 T 0.50000000000000011 neb: Path Energy # 8 ---------------------------- neb: 1 -75.970000166349948 neb: 2 -75.973954089707149 neb: 3 -75.973925866467383 neb: 4 -75.959135356893071 neb: 5 -75.925914228044121 neb: 6 -75.925877044369741 neb: 7 -75.958909904465784 neb: 8 -75.973912851735108 neb: 9 -75.973959071882391 neb: 10 -75.970000163962553 XYZ FILE for bead_list:bead_list ------------------------------------------ 3 energy= -75.970000166349948 O 0.000000 -0.022939 0.000000 H 0.000000 0.550469 0.754065 H 0.000000 0.550469 -0.754065 3 energy= -75.973954089707149 O 0.000000 -0.190362 0.000000 H -0.000000 0.426676 0.781307 H -0.000000 0.426676 -0.781307 3 energy= -75.973925866467383 O 0.000000 -0.328156 0.000000 H -0.000000 0.276944 0.790555 H -0.000000 0.276944 -0.790555 3 energy= -75.959135356893071 O 0.000000 -0.290947 -0.000000 H -0.000000 0.125229 0.882849 H -0.000000 0.125229 -0.882849 3 energy= -75.925914228044121 O 0.000000 -0.096052 0.000000 H -0.000000 0.041288 0.935436 H -0.000000 0.041288 -0.935436 3 energy= -75.925877044369741 O 0.000000 0.095699 0.000000 H -0.000000 -0.041163 0.935463 H -0.000000 -0.041163 -0.935463 3 energy= -75.958909904465784 O -0.000000 0.289725 -0.000000 H 0.000000 -0.124610 0.883415 H 0.000000 -0.124610 -0.883415 3 energy= -75.973912851735108 O 0.000000 0.329858 0.000000 H -0.000000 -0.274015 0.791563 H -0.000000 -0.274015 -0.791563 3 energy= -75.973959071882391 O 0.000000 0.191201 0.000000 H -0.000000 -0.424346 0.782266 H -0.000000 -0.424346 -0.782266 3 energy= -75.970000163962553 O 0.000000 0.022939 0.000000 H 0.000000 -0.550469 0.754065 H 0.000000 -0.550469 -0.754065 neb: imax,Gmax= 35 3.7066592470093541E-003 NEB Method algorithm = 0 maxiter = 10 nbeads = 10 nhist = 5 natoms = 3 stepsize = 0.100E+01 trust = 0.100E+00 kbeads = 0.100E+00 Gmax tolerance = 0.450E-03 Grms tolerance = 0.300E-03 Xmax tolerance = 0.180E-03 Xrms tolerance = 0.120E-03 Step Intrinsic E Mid-Point E Minimum E Maximum E Gmax Grms Xrms Xmax Walltime ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- -------- @neb 8 -75.960091 -75.925914 -75.973959 -75.925877 0.03707 0.00127 0.00070 0.01691 2055.8 ok ok neb: iteration # 9 1 neb: using fixed point neb: ||,= 1.1392588480621554E-003 1.2979107228879095E-004 neb: running internal beads neb: running bead 2 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.435D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 224146 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1195352 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9739583844 2.27D-03 9.32D-04 83.9 2 -75.9739586907 6.26D-06 3.36D-06 84.2 Total DFT energy = -75.973958690669 One electron energy = -122.093758242562 Coulomb energy = 44.824430951455 Exchange-Corr. energy = -7.540839110029 Nuclear repulsion energy = 8.836207710467 Numeric. integr. density = 10.000001443176 Total iterative time = 1.6s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.764938D-01 MO Center= -2.0D-08, 3.7D-02, 5.9D-10, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.685111 1 O s 1 -0.226264 1 O s 2 0.216678 1 O s Vector 3 Occ=2.000000D+00 E=-4.918741D-01 MO Center= 3.6D-09, 5.6D-02, 4.7D-11, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.407447 1 O pz 9 0.346456 1 O pz 10 0.231089 2 H s 12 -0.231089 3 H s 11 0.211993 2 H s 13 -0.211993 3 H s Vector 4 Occ=2.000000D+00 E=-3.279777D-01 MO Center= 4.3D-08, -2.8D-01, 7.7D-10, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 -0.477869 1 O s 8 0.471078 1 O py 4 0.436045 1 O py Vector 5 Occ=2.000000D+00 E=-2.571183D-01 MO Center= -2.6D-09, -1.9D-01, 7.2D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623336 1 O px 3 0.530594 1 O px Vector 6 Occ=0.000000D+00 E= 8.733131D-02 MO Center= 5.6D-10, 4.7D-01, -1.7D-09, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.946168 1 O s 11 -0.799480 2 H s 13 -0.799480 3 H s 8 0.475292 1 O py 4 0.269788 1 O py Vector 7 Occ=0.000000D+00 E= 1.765249D-01 MO Center= -3.8D-09, 4.0D-01, 1.4D-09, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.041445 2 H s 13 -1.041445 3 H s 9 -0.729079 1 O pz 5 -0.372779 1 O pz Vector 8 Occ=0.000000D+00 E= 9.112917D-01 MO Center= -1.7D-09, 3.0D-01, -4.2D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.937459 2 H s 12 -0.937459 3 H s 11 -0.833134 2 H s 13 0.833134 3 H s 9 -0.240341 1 O pz 5 -0.208594 1 O pz Vector 9 Occ=0.000000D+00 E= 9.773969D-01 MO Center= -1.1D-09, 4.4D-01, 3.3D-09, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.936857 2 H s 12 0.936857 3 H s 11 -0.575779 2 H s 13 -0.575779 3 H s 4 -0.322728 1 O py Vector 10 Occ=0.000000D+00 E= 1.438322D+00 MO Center= -3.4D-09, -1.9D-01, 7.2D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024508 1 O px 7 -0.970876 1 O px Vector 11 Occ=0.000000D+00 E= 1.528836D+00 MO Center= 2.7D-08, -3.5D-01, 7.4D-10, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.171701 1 O py 4 -0.983305 1 O py 10 -0.323547 2 H s 12 -0.323547 3 H s 6 0.155811 1 O s Vector 12 Occ=0.000000D+00 E= 1.643033D+00 MO Center= 1.0D-08, -2.5D-01, 9.3D-10, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.420486 1 O pz 5 -1.034796 1 O pz 11 -0.456776 2 H s 13 0.456776 3 H s 10 -0.198862 2 H s 12 0.198862 3 H s Vector 13 Occ=0.000000D+00 E= 2.731230D+00 MO Center= -3.2D-09, -2.7D-03, 5.2D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.928653 1 O s 2 -1.626712 1 O s 8 0.486912 1 O py 11 -0.338911 2 H s 13 -0.338911 3 H s 10 -0.281533 2 H s 12 -0.281533 3 H s 4 -0.157049 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.360416 0.000000 -0.000000 -0.000609 0.000000 2 H -0.000000 0.805707 1.478212 0.000000 0.000305 -0.001005 3 H -0.000000 0.805707 -1.478212 0.000000 0.000305 0.001005 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 2 neb: final energy -75.973958690668695 neb: running bead 3 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.573D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 298854 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1195352 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9739312302 2.46D-03 1.18D-03 85.0 2 -75.9739317624 7.13D-06 3.37D-06 85.4 Total DFT energy = -75.973931762409 One electron energy = -122.098502233637 Coulomb energy = 44.832117766691 Exchange-Corr. energy = -7.541199235005 Nuclear repulsion energy = 8.833651939542 Numeric. integr. density = 10.000001157181 Total iterative time = 1.0s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.747309D-01 MO Center= -2.1D-08, -1.1D-01, 4.5D-10, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.685772 1 O s 1 -0.226499 1 O s 2 0.216896 1 O s Vector 3 Occ=2.000000D+00 E=-4.942152D-01 MO Center= 8.0D-09, -8.7D-02, 4.8D-11, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.406714 1 O pz 9 0.345208 1 O pz 10 0.231529 2 H s 12 -0.231529 3 H s 11 0.210045 2 H s 13 -0.210045 3 H s Vector 4 Occ=2.000000D+00 E=-3.245022D-01 MO Center= 1.3D-07, -4.2D-01, 6.1D-10, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 -0.473341 1 O s 8 0.475118 1 O py 4 0.437967 1 O py Vector 5 Occ=2.000000D+00 E=-2.562878D-01 MO Center= -5.9D-08, -3.3D-01, 5.6D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623561 1 O px 3 0.530357 1 O px Vector 6 Occ=0.000000D+00 E= 8.743474D-02 MO Center= -2.5D-08, 3.2D-01, -1.2D-09, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.950693 1 O s 11 -0.800782 2 H s 13 -0.800782 3 H s 8 0.470264 1 O py 4 0.267186 1 O py Vector 7 Occ=0.000000D+00 E= 1.775094D-01 MO Center= -8.8D-09, 2.5D-01, 9.9D-10, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.039973 2 H s 13 -1.039973 3 H s 9 -0.731745 1 O pz 5 -0.372575 1 O pz Vector 8 Occ=0.000000D+00 E= 9.177674D-01 MO Center= -3.6D-09, 1.5D-01, -3.7D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.939358 2 H s 12 -0.939358 3 H s 11 -0.825125 2 H s 13 0.825125 3 H s 9 -0.242789 1 O pz 5 -0.216671 1 O pz Vector 9 Occ=0.000000D+00 E= 9.705722D-01 MO Center= 1.6D-08, 3.0D-01, 3.0D-09, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.937204 2 H s 12 0.937204 3 H s 11 -0.577623 2 H s 13 -0.577623 3 H s 4 -0.310819 1 O py Vector 10 Occ=0.000000D+00 E= 1.439091D+00 MO Center= 2.5D-09, -3.3D-01, 5.6D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024631 1 O px 7 -0.970731 1 O px Vector 11 Occ=0.000000D+00 E= 1.524999D+00 MO Center= 6.0D-08, -4.9D-01, 6.0D-10, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.163944 1 O py 4 -0.987084 1 O py 10 -0.310700 2 H s 12 -0.310700 3 H s 6 0.157976 1 O s Vector 12 Occ=0.000000D+00 E= 1.647558D+00 MO Center= 2.3D-08, -4.0D-01, 7.1D-10, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.430720 1 O pz 5 -1.034309 1 O pz 11 -0.452666 2 H s 13 0.452666 3 H s 10 -0.209117 2 H s 12 0.209117 3 H s Vector 13 Occ=0.000000D+00 E= 2.729035D+00 MO Center= -1.2D-08, -1.5D-01, 3.9D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.926734 1 O s 2 -1.627079 1 O s 8 0.472367 1 O py 11 -0.341828 2 H s 13 -0.341828 3 H s 10 -0.273055 2 H s 12 -0.273055 3 H s 4 -0.152221 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.622733 0.000000 -0.000000 0.002348 -0.000000 2 H -0.000000 0.522866 1.493896 0.000000 -0.001174 0.001562 3 H -0.000000 0.522866 -1.493896 0.000000 -0.001174 -0.001562 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 3 neb: final energy -75.973931762409151 neb: running bead 4 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.585D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 224146 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1195352 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9593404820 2.89D-03 1.53D-03 85.7 2 -75.9593414994 1.05D-05 5.74D-06 86.2 Total DFT energy = -75.959341499435 One electron energy = -122.487868715297 Coulomb energy = 45.117390163945 Exchange-Corr. energy = -7.558899364498 Nuclear repulsion energy = 8.970036416415 Numeric. integr. density = 10.000000894211 Total iterative time = 0.7s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.536864D-01 MO Center= -2.8D-08, -1.2D-01, 2.1D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.686990 1 O s 1 -0.228768 1 O s 2 0.219080 1 O s Vector 3 Occ=2.000000D+00 E=-5.288460D-01 MO Center= 8.4D-09, -1.2D-01, -8.7D-11, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.400482 1 O pz 9 0.329738 1 O pz 10 0.237389 2 H s 12 -0.237389 3 H s 11 0.183522 2 H s 13 -0.183522 3 H s Vector 4 Occ=2.000000D+00 E=-2.729937D-01 MO Center= 2.0D-07, -4.1D-01, 1.3D-10, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.541817 1 O py 4 0.470075 1 O py 6 -0.386256 1 O s Vector 5 Occ=2.000000D+00 E=-2.427465D-01 MO Center= -1.2D-07, -2.9D-01, 1.3D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.628223 1 O px 3 0.525421 1 O px Vector 6 Occ=0.000000D+00 E= 8.838163D-02 MO Center= -3.3D-08, 1.7D-01, -7.7D-10, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.044105 1 O s 11 -0.817540 2 H s 13 -0.817540 3 H s 8 0.366012 1 O py 4 0.210185 1 O py Vector 7 Occ=0.000000D+00 E= 1.993364D-01 MO Center= -1.3D-08, 1.6D-01, 8.8D-10, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.066958 2 H s 13 -1.066958 3 H s 9 -0.771560 1 O pz 5 -0.359841 1 O pz Vector 8 Occ=0.000000D+00 E= 8.718087D-01 MO Center= 1.3D-08, 2.0D-01, -1.1D-09, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.930532 2 H s 12 0.930532 3 H s 11 -0.604339 2 H s 13 -0.604339 3 H s 8 -0.175253 1 O py 4 -0.152780 1 O py Vector 9 Occ=0.000000D+00 E= 1.045873D+00 MO Center= -1.1D-09, 2.0D-03, 7.6D-10, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.962171 2 H s 12 -0.962171 3 H s 11 -0.705795 2 H s 13 0.705795 3 H s 5 -0.369627 1 O pz 9 -0.272590 1 O pz Vector 10 Occ=0.000000D+00 E= 1.452586D+00 MO Center= -3.7D-09, -2.9D-01, 1.3D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.027171 1 O px 7 -0.967720 1 O px Vector 11 Occ=0.000000D+00 E= 1.484254D+00 MO Center= 7.3D-08, -3.8D-01, 1.3D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.057808 1 O py 4 1.022175 1 O py 6 -0.173081 1 O s Vector 12 Occ=0.000000D+00 E= 1.748519D+00 MO Center= 3.2D-08, -4.1D-01, 1.2D-10, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.650969 1 O pz 5 -1.012980 1 O pz 11 -0.425943 2 H s 13 0.425943 3 H s 10 -0.405047 2 H s 12 0.405047 3 H s Vector 13 Occ=0.000000D+00 E= 2.713164D+00 MO Center= -7.5D-09, -1.8D-01, 1.6D-10, r^2= 7.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.920860 1 O s 2 -1.631316 1 O s 11 -0.385252 2 H s 13 -0.385252 3 H s 8 0.275804 1 O py 10 -0.168112 2 H s 12 -0.168112 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.549546 0.000000 -0.000000 0.054610 -0.000000 2 H -0.000000 0.240355 1.667792 0.000000 -0.027305 0.015752 3 H -0.000000 0.240355 -1.667792 0.000000 -0.027305 -0.015752 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 4 neb: final energy -75.959341499434814 neb: running bead 5 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.674D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 224146 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1195352 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9260766045 3.20D-03 2.22D-03 87.2 2 -75.9260780709 1.14D-05 5.70D-06 87.5 Total DFT energy = -75.926078070944 One electron energy = -123.127010434901 Coulomb energy = 45.542599430724 Exchange-Corr. energy = -7.582670387565 Nuclear repulsion energy = 9.241003320798 Numeric. integr. density = 10.000000780387 Total iterative time = 1.1s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.280654D-01 MO Center= -4.5D-08, -2.8D-02, 2.1D-10, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.683674 1 O s 1 -0.231265 1 O s 2 0.221483 1 O s Vector 3 Occ=2.000000D+00 E=-5.575829D-01 MO Center= 1.1D-08, -3.9D-02, 2.9D-10, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.399431 1 O pz 9 0.325517 1 O pz 10 0.237579 2 H s 12 -0.237579 3 H s 11 0.159528 2 H s 13 -0.159528 3 H s Vector 4 Occ=2.000000D+00 E=-2.299953D-01 MO Center= 5.3D-07, -1.7D-01, 1.2D-10, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.622954 1 O py 4 0.511453 1 O py 6 -0.150879 1 O s Vector 5 Occ=2.000000D+00 E=-2.276496D-01 MO Center= -4.0D-07, -9.6D-02, 8.9D-11, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.634209 1 O px 3 0.519045 1 O px Vector 6 Occ=0.000000D+00 E= 9.078828D-02 MO Center= -5.5D-08, 6.4D-02, -2.0D-09, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.164930 1 O s 11 -0.823727 2 H s 13 -0.823727 3 H s 10 -0.174052 2 H s 12 -0.174052 3 H s Vector 7 Occ=0.000000D+00 E= 2.220164D-01 MO Center= -2.4D-08, 7.1D-02, 1.7D-09, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.123071 2 H s 13 -1.123071 3 H s 9 -0.806805 1 O pz 5 -0.335806 1 O pz Vector 8 Occ=0.000000D+00 E= 7.885003D-01 MO Center= 1.5D-09, 9.0D-02, -8.5D-10, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.904136 2 H s 12 0.904136 3 H s 11 -0.643493 2 H s 13 -0.643493 3 H s Vector 9 Occ=0.000000D+00 E= 1.221115D+00 MO Center= 3.7D-10, -4.6D-03, 6.8D-10, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.923920 2 H s 12 -0.923920 3 H s 11 -0.625634 2 H s 13 0.625634 3 H s 5 -0.600436 1 O pz Vector 10 Occ=0.000000D+00 E= 1.468519D+00 MO Center= -1.6D-08, -9.6D-02, 8.9D-11, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.030407 1 O px 7 -0.963808 1 O px Vector 11 Occ=0.000000D+00 E= 1.471472D+00 MO Center= 1.2D-07, -1.2D-01, 8.9D-11, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.030695 1 O py 8 -0.973467 1 O py Vector 12 Occ=0.000000D+00 E= 1.969761D+00 MO Center= 5.8D-08, -1.8D-01, -1.9D-11, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 2.037801 1 O pz 5 -0.930499 1 O pz 10 -0.742590 2 H s 12 0.742590 3 H s 11 -0.433252 2 H s 13 0.433252 3 H s Vector 13 Occ=0.000000D+00 E= 2.722214D+00 MO Center= -6.2D-09, -6.4D-02, 1.7D-10, r^2= 8.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.930506 1 O s 2 -1.632018 1 O s 11 -0.424143 2 H s 13 -0.424143 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.182218 0.000000 -0.000000 0.041832 0.000000 2 H -0.000000 0.081210 1.766586 0.000000 -0.020916 0.000794 3 H -0.000000 0.081210 -1.766586 0.000000 -0.020916 -0.000794 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 5 neb: final energy -75.926078070943930 neb: running bead 6 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.669D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 224146 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1195352 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9260266404 3.00D-03 2.05D-03 88.0 2 -75.9260278984 1.04D-05 5.20D-06 88.8 Total DFT energy = -75.926027898408 One electron energy = -123.128062009140 Coulomb energy = 45.543245880496 Exchange-Corr. energy = -7.582706698711 Nuclear repulsion energy = 9.241494928947 Numeric. integr. density = 10.000000769344 Total iterative time = 1.2s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.280299D-01 MO Center= -4.4D-08, 2.8D-02, -3.3D-10, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.683670 1 O s 1 -0.231270 1 O s 2 0.221488 1 O s Vector 3 Occ=2.000000D+00 E=-5.576221D-01 MO Center= 1.1D-08, 3.9D-02, 4.6D-10, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.399435 1 O pz 9 0.325522 1 O pz 10 0.237575 2 H s 12 -0.237575 3 H s 11 0.159491 2 H s 13 -0.159491 3 H s Vector 4 Occ=2.000000D+00 E=-2.299561D-01 MO Center= 5.3D-07, 1.7D-01, -1.1D-10, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.623063 1 O py 4 0.511512 1 O py 6 0.150213 1 O s Vector 5 Occ=2.000000D+00 E=-2.276336D-01 MO Center= -4.0D-07, 9.6D-02, -1.3D-10, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.634217 1 O px 3 0.519037 1 O px Vector 6 Occ=0.000000D+00 E= 9.080236D-02 MO Center= -5.5D-08, -6.4D-02, 4.1D-10, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.165111 1 O s 11 -0.823738 2 H s 13 -0.823738 3 H s 10 -0.174099 2 H s 12 -0.174099 3 H s Vector 7 Occ=0.000000D+00 E= 2.220463D-01 MO Center= -2.4D-08, -7.1D-02, -1.0D-09, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.123160 2 H s 13 -1.123160 3 H s 9 -0.806850 1 O pz 5 -0.335767 1 O pz Vector 8 Occ=0.000000D+00 E= 7.884118D-01 MO Center= 1.5D-09, -8.9D-02, 8.8D-10, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.904098 2 H s 12 0.904098 3 H s 11 -0.643539 2 H s 13 -0.643539 3 H s Vector 9 Occ=0.000000D+00 E= 1.221379D+00 MO Center= 3.7D-10, 4.6D-03, -4.3D-10, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.923786 2 H s 12 -0.923786 3 H s 11 -0.625567 2 H s 13 0.625567 3 H s 5 -0.600798 1 O pz Vector 10 Occ=0.000000D+00 E= 1.468537D+00 MO Center= -1.6D-08, 9.6D-02, -1.3D-10, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.030411 1 O px 7 -0.963803 1 O px Vector 11 Occ=0.000000D+00 E= 1.471463D+00 MO Center= 1.2D-07, 1.2D-01, -1.3D-10, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.030697 1 O py 8 -0.973374 1 O py Vector 12 Occ=0.000000D+00 E= 1.970206D+00 MO Center= 5.8D-08, 1.8D-01, 1.9D-12, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 2.038482 1 O pz 5 -0.930317 1 O pz 10 -0.743173 2 H s 12 0.743173 3 H s 11 -0.433305 2 H s 13 0.433305 3 H s Vector 13 Occ=0.000000D+00 E= 2.722241D+00 MO Center= -6.1D-09, 6.4D-02, -2.2D-10, r^2= 8.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.930543 1 O s 2 -1.632021 1 O s 11 -0.424201 2 H s 13 -0.424201 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 0.181350 -0.000000 -0.000000 -0.041674 -0.000000 2 H -0.000000 -0.080880 1.766663 0.000000 0.020837 0.000749 3 H -0.000000 -0.080880 -1.766663 0.000000 0.020837 -0.000749 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 6 neb: final energy -75.926027898408435 neb: running bead 7 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.559D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 224129 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1195261 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9590989036 2.74D-03 1.42D-03 89.7 2 -75.9590998074 9.89D-06 5.37D-06 90.3 Total DFT energy = -75.959099807430 One electron energy = -122.493318132069 Coulomb energy = 45.121061505966 Exchange-Corr. energy = -7.559125227004 Nuclear repulsion energy = 8.972282045677 Numeric. integr. density = 10.000000940813 Total iterative time = 1.2s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.534944D-01 MO Center= 2.5D-08, 1.2D-01, 3.0D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.686958 1 O s 1 -0.228786 1 O s 2 0.219097 1 O s Vector 3 Occ=2.000000D+00 E=-5.291505D-01 MO Center= -7.0D-09, 1.2D-01, -3.7D-10, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.400455 1 O pz 9 0.329631 1 O pz 10 0.237428 2 H s 12 -0.237428 3 H s 11 0.183293 2 H s 13 -0.183293 3 H s Vector 4 Occ=2.000000D+00 E=-2.725283D-01 MO Center= -1.6D-07, 4.1D-01, -3.1D-11, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.542513 1 O py 4 0.470414 1 O py 6 0.385100 1 O s Vector 5 Occ=2.000000D+00 E=-2.426088D-01 MO Center= 9.1D-08, 2.9D-01, 1.1D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.628276 1 O px 3 0.525366 1 O px Vector 6 Occ=0.000000D+00 E= 8.838868D-02 MO Center= 2.6D-08, -1.7D-01, -1.0D-10, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.045149 1 O s 11 -0.817654 2 H s 13 -0.817654 3 H s 8 -0.364708 1 O py 4 -0.209452 1 O py Vector 7 Occ=0.000000D+00 E= 1.995619D-01 MO Center= 1.1D-08, -1.6D-01, 6.4D-10, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.067447 2 H s 13 -1.067447 3 H s 9 -0.771911 1 O pz 5 -0.359653 1 O pz Vector 8 Occ=0.000000D+00 E= 8.709361D-01 MO Center= -7.0D-09, -2.0D-01, -7.5D-10, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.930359 2 H s 12 0.930359 3 H s 11 -0.604626 2 H s 13 -0.604626 3 H s 8 0.175088 1 O py 4 0.151521 1 O py Vector 9 Occ=0.000000D+00 E= 1.047330D+00 MO Center= 9.2D-10, -1.7D-03, 3.8D-10, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.962247 2 H s 12 -0.962247 3 H s 11 -0.704776 2 H s 13 0.704776 3 H s 5 -0.371387 1 O pz 9 -0.272498 1 O pz Vector 10 Occ=0.000000D+00 E= 1.452728D+00 MO Center= 4.2D-09, 2.9D-01, 1.1D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.027199 1 O px 7 -0.967686 1 O px Vector 11 Occ=0.000000D+00 E= 1.484029D+00 MO Center= -6.1D-08, 3.7D-01, 1.0D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.056908 1 O py 4 1.022344 1 O py 6 0.172916 1 O s Vector 12 Occ=0.000000D+00 E= 1.749834D+00 MO Center= -2.6D-08, 4.1D-01, 8.6D-11, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.653703 1 O pz 5 -1.012587 1 O pz 11 -0.425895 2 H s 13 0.425895 3 H s 10 -0.407394 2 H s 12 0.407394 3 H s Vector 13 Occ=0.000000D+00 E= 2.713153D+00 MO Center= 5.4D-09, 1.8D-01, 1.5D-10, r^2= 7.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.920916 1 O s 2 -1.631336 1 O s 11 -0.385639 2 H s 13 -0.385639 3 H s 8 -0.274106 1 O py 10 -0.167304 2 H s 12 -0.167304 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -0.000000 0.547020 0.000000 0.000000 -0.054992 0.000000 2 H 0.000000 -0.239151 1.668976 -0.000000 0.027496 0.015716 3 H 0.000000 -0.239151 -1.668976 -0.000000 0.027496 -0.015716 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 7 neb: final energy -75.959099807430249 neb: running bead 8 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.595D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 224131 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1195261 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9739216978 2.77D-03 1.27D-03 90.9 2 -75.9739224008 7.68D-06 3.63D-06 91.3 Total DFT energy = -75.973922400767 One electron energy = -122.097755360506 Coulomb energy = 44.832229681289 Exchange-Corr. energy = -7.541178726851 Nuclear repulsion energy = 8.832782005300 Numeric. integr. density = 10.000001158803 Total iterative time = 0.7s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.745453D-01 MO Center= -2.3D-08, 1.1D-01, 4.9D-10, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.685849 1 O s 1 -0.226523 1 O s 2 0.216918 1 O s Vector 3 Occ=2.000000D+00 E=-4.943944D-01 MO Center= 9.3D-09, 8.9D-02, -1.4D-10, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.406641 1 O pz 9 0.345113 1 O pz 10 0.231552 2 H s 12 -0.231552 3 H s 11 0.209894 2 H s 13 -0.209894 3 H s Vector 4 Occ=2.000000D+00 E=-3.241945D-01 MO Center= 1.5D-07, 4.2D-01, 4.9D-10, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.475468 1 O py 6 0.472925 1 O s 4 0.438131 1 O py Vector 5 Occ=2.000000D+00 E=-2.562106D-01 MO Center= -7.4D-08, 3.3D-01, 5.7D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623578 1 O px 3 0.530338 1 O px Vector 6 Occ=0.000000D+00 E= 8.741390D-02 MO Center= -3.0D-08, -3.2D-01, -5.4D-10, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.950979 1 O s 11 -0.800834 2 H s 13 -0.800834 3 H s 8 -0.469831 1 O py 4 -0.266979 1 O py Vector 7 Occ=0.000000D+00 E= 1.775661D-01 MO Center= -1.0D-08, -2.5D-01, 6.3D-10, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.039728 2 H s 13 -1.039728 3 H s 9 -0.731958 1 O pz 5 -0.372571 1 O pz Vector 8 Occ=0.000000D+00 E= 9.183254D-01 MO Center= -4.2D-09, -1.4D-01, -2.6D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.939495 2 H s 12 -0.939495 3 H s 11 -0.824514 2 H s 13 0.824514 3 H s 9 -0.242794 1 O pz 5 -0.217411 1 O pz Vector 9 Occ=0.000000D+00 E= 9.698829D-01 MO Center= 2.1D-08, -2.9D-01, 1.9D-09, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.937181 2 H s 12 0.937181 3 H s 11 -0.577870 2 H s 13 -0.577870 3 H s 4 0.309744 1 O py Vector 10 Occ=0.000000D+00 E= 1.439160D+00 MO Center= 3.7D-09, 3.3D-01, 5.7D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024641 1 O px 7 -0.970720 1 O px Vector 11 Occ=0.000000D+00 E= 1.524679D+00 MO Center= 6.9D-08, 4.9D-01, 6.3D-10, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.163219 1 O py 4 -0.987413 1 O py 10 0.309558 2 H s 12 0.309558 3 H s 6 -0.158058 1 O s Vector 12 Occ=0.000000D+00 E= 1.647976D+00 MO Center= 2.7D-08, 4.0D-01, 7.0D-10, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.431595 1 O pz 5 -1.034255 1 O pz 11 -0.452177 2 H s 13 0.452177 3 H s 10 -0.210097 2 H s 12 0.210097 3 H s Vector 13 Occ=0.000000D+00 E= 2.728791D+00 MO Center= -1.4D-08, 1.5D-01, 3.8D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.926414 1 O s 2 -1.627082 1 O s 8 -0.471036 1 O py 11 -0.342036 2 H s 13 -0.342036 3 H s 10 -0.272277 2 H s 12 -0.272277 3 H s 4 0.151805 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 0.626230 0.000000 -0.000000 -0.002553 -0.000000 2 H -0.000000 -0.517616 1.495388 0.000000 0.001276 0.001836 3 H -0.000000 -0.517616 -1.495388 0.000000 0.001276 -0.001836 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.07 | ---------------------------------------- | WALL | 0.00 | 0.10 | ---------------------------------------- neb: finished bead 8 neb: final energy -75.973922400767137 neb: running bead 9 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.694D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 224136 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1195281 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9739619629 2.39D-03 1.08D-03 92.8 2 -75.9739623360 7.19D-06 3.98D-06 93.2 Total DFT energy = -75.973962335965 One electron energy = -122.096087951952 Coulomb energy = 44.826140869515 Exchange-Corr. energy = -7.540959123393 Nuclear repulsion energy = 8.836943869866 Numeric. integr. density = 10.000001484981 Total iterative time = 1.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.763531D-01 MO Center= -2.9D-08, -3.6D-02, 4.9D-10, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.685151 1 O s 1 -0.226285 1 O s 2 0.216697 1 O s Vector 3 Occ=2.000000D+00 E=-4.921639D-01 MO Center= 1.4D-08, -5.4D-02, 8.2D-11, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.407382 1 O pz 9 0.346302 1 O pz 10 0.231160 2 H s 12 -0.231160 3 H s 11 0.211757 2 H s 13 -0.211757 3 H s Vector 4 Occ=2.000000D+00 E=-3.276088D-01 MO Center= 2.2D-07, 2.8D-01, 7.1D-10, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.477412 1 O s 8 0.471518 1 O py 4 0.436259 1 O py Vector 5 Occ=2.000000D+00 E=-2.570353D-01 MO Center= -1.1D-07, 1.9D-01, 6.5D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623364 1 O px 3 0.530565 1 O px Vector 6 Occ=0.000000D+00 E= 8.738609D-02 MO Center= -5.4D-08, -4.7D-01, -1.2D-09, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.946823 1 O s 11 -0.799710 2 H s 13 -0.799710 3 H s 8 -0.474734 1 O py 4 -0.269473 1 O py Vector 7 Occ=0.000000D+00 E= 1.766777D-01 MO Center= -1.5D-08, -4.0D-01, 9.4D-10, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.041475 2 H s 13 -1.041475 3 H s 9 -0.729397 1 O pz 5 -0.372735 1 O pz Vector 8 Occ=0.000000D+00 E= 9.120057D-01 MO Center= -6.3D-09, -3.0D-01, -3.1D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.937704 2 H s 12 -0.937704 3 H s 11 -0.832138 2 H s 13 0.832138 3 H s 9 -0.240914 1 O pz 5 -0.209419 1 O pz Vector 9 Occ=0.000000D+00 E= 9.768028D-01 MO Center= 3.0D-08, -4.4D-01, 2.4D-09, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.936973 2 H s 12 0.936973 3 H s 11 -0.575849 2 H s 13 -0.575849 3 H s 4 0.321501 1 O py Vector 10 Occ=0.000000D+00 E= 1.438404D+00 MO Center= 1.0D-08, 1.9D-01, 6.5D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024523 1 O px 7 -0.970858 1 O px Vector 11 Occ=0.000000D+00 E= 1.528402D+00 MO Center= 1.0D-07, 3.5D-01, 7.1D-10, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.170941 1 O py 4 -0.983706 1 O py 10 0.322201 2 H s 12 0.322201 3 H s 6 -0.156209 1 O s Vector 12 Occ=0.000000D+00 E= 1.643494D+00 MO Center= 3.9D-08, 2.6D-01, 8.2D-10, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.421628 1 O pz 5 -1.034758 1 O pz 11 -0.456535 2 H s 13 0.456535 3 H s 10 -0.199849 2 H s 12 0.199849 3 H s Vector 13 Occ=0.000000D+00 E= 2.731076D+00 MO Center= -2.2D-08, 4.2D-03, 4.4D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.928683 1 O s 2 -1.626795 1 O s 8 -0.485442 1 O py 11 -0.339296 2 H s 13 -0.339296 3 H s 10 -0.280682 2 H s 12 -0.280682 3 H s 4 0.156518 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 0.362305 0.000000 0.000000 0.000201 -0.000000 2 H -0.000000 -0.801530 1.479710 -0.000000 -0.000101 -0.000808 3 H -0.000000 -0.801530 -1.479710 -0.000000 -0.000101 0.000808 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 9 neb: final energy -75.973962335964728 neb: sum0,sum0_old= 9.3829192811131521E-005 1.2979107228879095E-004 1 T 1.0000000000000002 neb: Path Energy # 9 ---------------------------- neb: 1 -75.970000166349948 neb: 2 -75.973958690668695 neb: 3 -75.973931762409151 neb: 4 -75.959341499434814 neb: 5 -75.926078070943930 neb: 6 -75.926027898408435 neb: 7 -75.959099807430249 neb: 8 -75.973922400767137 neb: 9 -75.973962335964728 neb: 10 -75.970000163962553 XYZ FILE for bead_list:bead_list ------------------------------------------ 3 energy= -75.970000166349948 O 0.000000 -0.022939 0.000000 H 0.000000 0.550469 0.754065 H 0.000000 0.550469 -0.754065 3 energy= -75.973958690668695 O 0.000000 -0.190724 0.000000 H -0.000000 0.426362 0.782236 H -0.000000 0.426362 -0.782236 3 energy= -75.973931762409151 O 0.000000 -0.329536 0.000000 H -0.000000 0.276689 0.790535 H -0.000000 0.276689 -0.790535 3 energy= -75.959341499434814 O 0.000000 -0.290807 0.000000 H -0.000000 0.127190 0.882557 H -0.000000 0.127190 -0.882557 3 energy= -75.926078070943930 O 0.000000 -0.096426 0.000000 H -0.000000 0.042974 0.934837 H -0.000000 0.042974 -0.934837 3 energy= -75.926027898408435 O 0.000000 0.095966 -0.000000 H -0.000000 -0.042800 0.934877 H -0.000000 -0.042800 -0.934877 3 energy= -75.959099807430249 O -0.000000 0.289470 0.000000 H 0.000000 -0.126553 0.883184 H 0.000000 -0.126553 -0.883184 3 energy= -75.973922400767137 O 0.000000 0.331387 0.000000 H -0.000000 -0.273911 0.791325 H -0.000000 -0.273911 -0.791325 3 energy= -75.973962335964728 O 0.000000 0.191723 0.000000 H -0.000000 -0.424151 0.783029 H -0.000000 -0.424151 -0.783029 3 energy= -75.970000163962553 O 0.000000 0.022939 0.000000 H 0.000000 -0.550469 0.754065 H 0.000000 -0.550469 -0.754065 neb: imax,Gmax= 32 3.3527592771824340E-003 NEB Method algorithm = 0 maxiter = 10 nbeads = 10 nhist = 5 natoms = 3 stepsize = 0.100E+01 trust = 0.100E+00 kbeads = 0.100E+00 Gmax tolerance = 0.450E-03 Grms tolerance = 0.300E-03 Xmax tolerance = 0.180E-03 Xrms tolerance = 0.120E-03 Step Intrinsic E Mid-Point E Minimum E Maximum E Gmax Grms Xrms Xmax Walltime ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- -------- @neb 9 -75.960129 -75.926078 -75.973962 -75.926028 0.03353 0.00108 0.00127 0.03707 2297.2 ok neb: iteration # 10 2 neb: using fixed point neb: ||,= 7.0391214737925535E-003 6.8111598823196906E-004 neb: running internal beads neb: running bead 2 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 3.005D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 179285 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 956033 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9739547036 8.34D-03 3.50D-03 93.9 2 -75.9739584763 1.66D-05 7.13D-06 94.2 Total DFT energy = -75.973958476264 One electron energy = -122.055698312147 Coulomb energy = 44.807385968473 Exchange-Corr. energy = -7.539197228773 Nuclear repulsion energy = 8.813551096183 Numeric. integr. density = 10.000001561577 Total iterative time = 0.7s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.749310D-01 MO Center= -1.7D-08, 3.4D-02, 2.1D-10, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.686025 1 O s 1 -0.226442 1 O s 2 0.216848 1 O s Vector 3 Occ=2.000000D+00 E=-4.918024D-01 MO Center= 6.1D-08, 5.4D-02, 2.5D-10, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.406904 1 O pz 9 0.346463 1 O pz 10 0.230765 2 H s 12 -0.230765 3 H s 11 0.211933 2 H s 13 -0.211933 3 H s Vector 4 Occ=2.000000D+00 E=-3.268661D-01 MO Center= 4.2D-07, -2.8D-01, 9.3D-10, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 -0.475986 1 O s 8 0.472129 1 O py 4 0.436441 1 O py Vector 5 Occ=2.000000D+00 E=-2.567602D-01 MO Center= 1.1D-10, -1.9D-01, 6.9D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623321 1 O px 3 0.530609 1 O px Vector 6 Occ=0.000000D+00 E= 8.650786D-02 MO Center= 8.7D-09, 4.7D-01, 2.7D-09, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.943892 1 O s 11 -0.798079 2 H s 13 -0.798079 3 H s 8 0.474351 1 O py 4 0.269844 1 O py Vector 7 Occ=0.000000D+00 E= 1.757820D-01 MO Center= -6.5D-08, 3.9D-01, -3.4D-09, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.036668 2 H s 13 -1.036668 3 H s 9 -0.729212 1 O pz 5 -0.373251 1 O pz Vector 8 Occ=0.000000D+00 E= 9.125419D-01 MO Center= -2.9D-08, 3.0D-01, 1.0D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.937179 2 H s 12 -0.937179 3 H s 11 -0.833480 2 H s 13 0.833480 3 H s 9 -0.234807 1 O pz 5 -0.211558 1 O pz Vector 9 Occ=0.000000D+00 E= 9.726851D-01 MO Center= -2.9D-07, 4.4D-01, -1.4D-09, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.935512 2 H s 12 0.935512 3 H s 11 -0.578880 2 H s 13 -0.578880 3 H s 4 -0.318100 1 O py Vector 10 Occ=0.000000D+00 E= 1.438546D+00 MO Center= 3.0D-07, -1.9D-01, 6.9D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024500 1 O px 7 -0.970885 1 O px Vector 11 Occ=0.000000D+00 E= 1.528031D+00 MO Center= -7.5D-10, -3.5D-01, 1.0D-09, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.167889 1 O py 4 -0.984690 1 O py 10 -0.319001 2 H s 12 -0.319001 3 H s 6 0.153188 1 O s Vector 12 Occ=0.000000D+00 E= 1.644610D+00 MO Center= 1.8D-07, -2.6D-01, 8.1D-10, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.422138 1 O pz 5 -1.034438 1 O pz 11 -0.451227 2 H s 13 0.451227 3 H s 10 -0.203859 2 H s 12 0.203859 3 H s Vector 13 Occ=0.000000D+00 E= 2.728822D+00 MO Center= 2.6D-07, -5.3D-03, 2.4D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.923179 1 O s 2 -1.625961 1 O s 8 0.480614 1 O py 11 -0.338340 2 H s 13 -0.338340 3 H s 10 -0.277685 2 H s 12 -0.277685 3 H s 4 -0.155904 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.362746 0.000000 0.000000 -0.001708 -0.000000 2 H -0.000000 0.799471 1.487105 -0.000000 0.000854 0.001535 3 H -0.000000 0.799471 -1.487105 -0.000000 0.000854 -0.001535 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 2 neb: final energy -75.973958476264357 neb: running bead 3 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.585D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 179235 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 955769 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9739414881 1.14D-02 4.91D-03 95.4 2 -75.9739539046 3.38D-05 1.53D-05 95.7 Total DFT energy = -75.973953904583 One electron energy = -122.058923352847 Coulomb energy = 44.810057962325 Exchange-Corr. energy = -7.539370917312 Nuclear repulsion energy = 8.814282403251 Numeric. integr. density = 10.000001622501 Total iterative time = 1.4s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.746322D-01 MO Center= -2.2D-08, -1.1D-01, 5.6D-10, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.686121 1 O s 1 -0.226484 1 O s 2 0.216886 1 O s Vector 3 Occ=2.000000D+00 E=-4.923239D-01 MO Center= 8.8D-09, -9.2D-02, 7.8D-11, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.406768 1 O pz 9 0.346185 1 O pz 10 0.230882 2 H s 12 -0.230882 3 H s 11 0.211507 2 H s 13 -0.211507 3 H s Vector 4 Occ=2.000000D+00 E=-3.261607D-01 MO Center= 1.4D-07, -4.3D-01, 7.0D-10, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 -0.475098 1 O s 8 0.472961 1 O py 4 0.436846 1 O py Vector 5 Occ=2.000000D+00 E=-2.565970D-01 MO Center= -6.7D-08, -3.4D-01, 7.5D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623371 1 O px 3 0.530557 1 O px Vector 6 Occ=0.000000D+00 E= 8.657723D-02 MO Center= -2.8D-08, 3.2D-01, 1.4D-09, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.945022 1 O s 11 -0.798449 2 H s 13 -0.798449 3 H s 8 0.473293 1 O py 4 0.269264 1 O py Vector 7 Occ=0.000000D+00 E= 1.760444D-01 MO Center= -9.4D-09, 2.5D-01, -1.6D-09, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.036618 2 H s 13 -1.036618 3 H s 9 -0.729800 1 O pz 5 -0.373184 1 O pz Vector 8 Occ=0.000000D+00 E= 9.138887D-01 MO Center= -4.1D-09, 1.5D-01, -2.2D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.937608 2 H s 12 -0.937608 3 H s 11 -0.831690 2 H s 13 0.831690 3 H s 9 -0.235655 1 O pz 5 -0.213172 1 O pz Vector 9 Occ=0.000000D+00 E= 9.714604D-01 MO Center= 1.9D-08, 2.9D-01, 1.3D-09, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.935670 2 H s 12 0.935670 3 H s 11 -0.579113 2 H s 13 -0.579113 3 H s 4 -0.315744 1 O py Vector 10 Occ=0.000000D+00 E= 1.438703D+00 MO Center= 4.0D-09, -3.4D-01, 7.5D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024528 1 O px 7 -0.970853 1 O px Vector 11 Occ=0.000000D+00 E= 1.527223D+00 MO Center= 6.5D-08, -5.0D-01, 2.9D-10, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.166408 1 O py 4 -0.985445 1 O py 10 -0.316435 2 H s 12 -0.316435 3 H s 6 0.153841 1 O s Vector 12 Occ=0.000000D+00 E= 1.645523D+00 MO Center= 2.5D-08, -4.0D-01, 1.5D-09, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.424291 1 O pz 5 -1.034352 1 O pz 11 -0.450634 2 H s 13 0.450634 3 H s 10 -0.205835 2 H s 12 0.205835 3 H s Vector 13 Occ=0.000000D+00 E= 2.728478D+00 MO Center= -1.3D-08, -1.5D-01, 4.3D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.923081 1 O s 2 -1.626089 1 O s 8 0.477768 1 O py 11 -0.339021 2 H s 13 -0.339021 3 H s 10 -0.276037 2 H s 12 -0.276037 3 H s 4 -0.154897 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.637455 0.000000 0.000000 -0.000983 -0.000000 2 H -0.000000 0.520439 1.490079 -0.000000 0.000492 0.001959 3 H -0.000000 0.520439 -1.490079 -0.000000 0.000492 -0.001959 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 3 neb: final energy -75.973953904583183 neb: running bead 4 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.691D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 179186 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 796263 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9605630203 1.51D-02 9.19D-03 96.7 2 -75.9605923344 7.75D-05 3.23D-05 97.0 Total DFT energy = -75.960592334401 One electron energy = -122.453871234244 Coulomb energy = 45.095456248326 Exchange-Corr. energy = -7.557468135877 Nuclear repulsion energy = 8.955290787394 Numeric. integr. density = 10.000000565054 Total iterative time = 1.1s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.545755D-01 MO Center= -3.6D-08, -1.1D-01, 7.3D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.687236 1 O s 1 -0.228685 1 O s 2 0.218997 1 O s Vector 3 Occ=2.000000D+00 E=-5.270850D-01 MO Center= 1.3D-08, -1.1D-01, -3.4D-10, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.400579 1 O pz 9 0.330384 1 O pz 10 0.237112 2 H s 12 -0.237112 3 H s 11 0.184840 2 H s 13 -0.184840 3 H s Vector 4 Occ=2.000000D+00 E=-2.754667D-01 MO Center= 3.1D-07, -4.1D-01, 3.4D-10, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.538098 1 O py 4 0.468262 1 O py 6 -0.392254 1 O s Vector 5 Occ=2.000000D+00 E=-2.434549D-01 MO Center= -1.9D-07, -2.9D-01, 4.0D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.627939 1 O px 3 0.525723 1 O px Vector 6 Occ=0.000000D+00 E= 8.819842D-02 MO Center= -5.8D-08, 1.8D-01, -2.7D-09, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.038060 1 O s 11 -0.816644 2 H s 13 -0.816644 3 H s 8 0.372896 1 O py 4 0.214110 1 O py Vector 7 Occ=0.000000D+00 E= 1.980221D-01 MO Center= -2.0D-08, 1.7D-01, 3.2D-09, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.063889 2 H s 13 -1.063889 3 H s 9 -0.769639 1 O pz 5 -0.360918 1 O pz Vector 8 Occ=0.000000D+00 E= 8.762617D-01 MO Center= 1.6D-08, 2.1D-01, -3.9D-09, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.931256 2 H s 12 0.931256 3 H s 11 -0.603233 2 H s 13 -0.603233 3 H s 8 -0.175516 1 O py 4 -0.159551 1 O py Vector 9 Occ=0.000000D+00 E= 1.037909D+00 MO Center= -1.9D-09, 1.4D-02, 2.9D-09, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.961465 2 H s 12 -0.961465 3 H s 11 -0.711699 2 H s 13 0.711699 3 H s 5 -0.360391 1 O pz 9 -0.271884 1 O pz Vector 10 Occ=0.000000D+00 E= 1.451835D+00 MO Center= -8.0D-10, -2.9D-01, 4.0D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.027016 1 O px 7 -0.967905 1 O px Vector 11 Occ=0.000000D+00 E= 1.485523D+00 MO Center= 1.1D-07, -3.8D-01, 3.6D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.062584 1 O py 4 1.021231 1 O py 6 -0.173565 1 O s Vector 12 Occ=0.000000D+00 E= 1.741794D+00 MO Center= 4.7D-08, -4.0D-01, 3.3D-10, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.636283 1 O pz 5 -1.014969 1 O pz 11 -0.425664 2 H s 13 0.425664 3 H s 10 -0.392929 2 H s 12 0.392929 3 H s Vector 13 Occ=0.000000D+00 E= 2.713061D+00 MO Center= -1.4D-08, -1.7D-01, 5.3D-10, r^2= 7.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.920014 1 O s 2 -1.631102 1 O s 11 -0.382973 2 H s 13 -0.382973 3 H s 8 0.284746 1 O py 10 -0.172400 2 H s 12 -0.172400 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.545290 0.000000 0.000000 0.052291 0.000000 2 H -0.000000 0.264525 1.661962 -0.000000 -0.026146 0.016160 3 H -0.000000 0.264525 -1.661962 -0.000000 -0.026146 -0.016160 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 4 neb: final energy -75.960592334400744 neb: running bead 5 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.728D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 179146 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 955293 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9270045591 1.79D-02 1.27D-02 97.5 2 -75.9270527431 1.30D-04 7.61D-05 97.8 Total DFT energy = -75.927052743096 One electron energy = -123.144224889468 Coulomb energy = 45.546786464490 Exchange-Corr. energy = -7.583569102278 Nuclear repulsion energy = 9.253954784160 Numeric. integr. density = 10.000001017743 Total iterative time = 0.7s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.298145D-01 MO Center= -6.0D-08, -2.4D-02, -3.9D-09, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.683257 1 O s 1 -0.231168 1 O s 2 0.221419 1 O s Vector 3 Occ=2.000000D+00 E=-5.580460D-01 MO Center= 1.6D-08, -3.6D-02, 2.3D-09, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.399870 1 O pz 9 0.324912 1 O pz 10 0.238074 2 H s 12 -0.238074 3 H s 11 0.159532 2 H s 13 -0.159532 3 H s Vector 4 Occ=2.000000D+00 E=-2.312056D-01 MO Center= 7.2D-07, -1.7D-01, -1.3D-09, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.620859 1 O py 4 0.510326 1 O py 6 -0.163105 1 O s Vector 5 Occ=2.000000D+00 E=-2.283890D-01 MO Center= -5.4D-07, -9.8D-02, -1.4D-09, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.634066 1 O px 3 0.519198 1 O px Vector 6 Occ=0.000000D+00 E= 9.179711D-02 MO Center= -7.7D-08, 7.6D-02, 1.5D-08, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.165180 1 O s 11 -0.825636 2 H s 13 -0.825636 3 H s 10 -0.172143 2 H s 12 -0.172143 3 H s Vector 7 Occ=0.000000D+00 E= 2.219763D-01 MO Center= -3.3D-08, 8.3D-02, -1.8D-08, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.124429 2 H s 13 -1.124429 3 H s 9 -0.805973 1 O pz 5 -0.335851 1 O pz Vector 8 Occ=0.000000D+00 E= 7.908162D-01 MO Center= -1.6D-09, 1.0D-01, 1.2D-08, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.905598 2 H s 12 0.905598 3 H s 11 -0.639628 2 H s 13 -0.639628 3 H s Vector 9 Occ=0.000000D+00 E= 1.220245D+00 MO Center= 6.3D-10, 8.1D-04, -7.6D-09, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.927447 2 H s 12 -0.927447 3 H s 11 -0.625142 2 H s 13 0.625142 3 H s 5 -0.596027 1 O pz 9 -0.156636 1 O pz Vector 10 Occ=0.000000D+00 E= 1.467895D+00 MO Center= -2.1D-08, -9.8D-02, -1.4D-09, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.030330 1 O px 7 -0.963902 1 O px Vector 11 Occ=0.000000D+00 E= 1.471373D+00 MO Center= 1.6D-07, -1.3D-01, -1.5D-09, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.030652 1 O py 8 -0.975330 1 O py Vector 12 Occ=0.000000D+00 E= 1.960422D+00 MO Center= 7.9D-08, -1.9D-01, 3.6D-10, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 2.031236 1 O pz 5 -0.932263 1 O pz 10 -0.734308 2 H s 12 0.734308 3 H s 11 -0.435760 2 H s 13 0.435760 3 H s Vector 13 Occ=0.000000D+00 E= 2.722780D+00 MO Center= -9.6D-09, -6.3D-02, -2.7D-09, r^2= 8.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.933528 1 O s 2 -1.632572 1 O s 11 -0.424752 2 H s 13 -0.424752 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.186050 -0.000000 0.000000 0.045415 -0.000000 2 H -0.000000 0.099721 1.760688 -0.000000 -0.022707 -0.000829 3 H -0.000000 0.099721 -1.760688 -0.000000 -0.022707 0.000829 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.01 | 0.01 | ---------------------------------------- | WALL | 0.01 | 0.01 | ---------------------------------------- neb: finished bead 5 neb: final energy -75.927052743095615 neb: running bead 6 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.688D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 179095 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 955009 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9268639138 1.64D-02 1.15D-02 98.2 2 -75.9269035851 1.10D-04 6.40D-05 98.5 Total DFT energy = -75.926903585061 One electron energy = -123.147016559078 Coulomb energy = 45.548571754559 Exchange-Corr. energy = -7.583664718799 Nuclear repulsion energy = 9.255205938257 Numeric. integr. density = 10.000000982416 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.296990D-01 MO Center= -4.9D-08, 2.4D-02, 6.8D-10, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.683250 1 O s 1 -0.231182 1 O s 2 0.221434 1 O s Vector 3 Occ=2.000000D+00 E=-5.581512D-01 MO Center= 1.2D-08, 3.5D-02, -6.3D-10, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.399878 1 O pz 9 0.324929 1 O pz 10 0.238057 2 H s 12 -0.238057 3 H s 11 0.159430 2 H s 13 -0.159430 3 H s Vector 4 Occ=2.000000D+00 E=-2.310808D-01 MO Center= 5.6D-07, 1.7D-01, 2.1D-10, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.621181 1 O py 4 0.510501 1 O py 6 0.161289 1 O s Vector 5 Occ=2.000000D+00 E=-2.283359D-01 MO Center= -4.2D-07, 9.7D-02, 2.5D-10, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.634088 1 O px 3 0.519174 1 O px Vector 6 Occ=0.000000D+00 E= 9.182678D-02 MO Center= -6.0D-08, -7.5D-02, 1.3D-11, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.165683 1 O s 11 -0.825651 2 H s 13 -0.825651 3 H s 10 -0.172294 2 H s 12 -0.172294 3 H s Vector 7 Occ=0.000000D+00 E= 2.220603D-01 MO Center= -2.6D-08, -8.3D-02, 1.1D-09, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.124664 2 H s 13 -1.124664 3 H s 9 -0.806104 1 O pz 5 -0.335743 1 O pz Vector 8 Occ=0.000000D+00 E= 7.905422D-01 MO Center= 1.6D-09, -1.0D-01, -2.4D-09, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.905479 2 H s 12 0.905479 3 H s 11 -0.639792 2 H s 13 -0.639792 3 H s Vector 9 Occ=0.000000D+00 E= 1.220999D+00 MO Center= 5.0D-10, -8.7D-04, 1.4D-09, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.927048 2 H s 12 -0.927048 3 H s 11 -0.624958 2 H s 13 0.624958 3 H s 5 -0.597088 1 O pz 9 -0.155589 1 O pz Vector 10 Occ=0.000000D+00 E= 1.467954D+00 MO Center= -1.7D-08, 9.7D-02, 2.5D-10, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.030342 1 O px 7 -0.963887 1 O px Vector 11 Occ=0.000000D+00 E= 1.471351D+00 MO Center= 1.3D-07, 1.3D-01, 2.5D-10, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.030660 1 O py 8 -0.975050 1 O py Vector 12 Occ=0.000000D+00 E= 1.961726D+00 MO Center= 6.2D-08, 1.9D-01, 8.1D-11, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 2.033194 1 O pz 5 -0.931736 1 O pz 10 -0.736015 2 H s 12 0.736015 3 H s 11 -0.435876 2 H s 13 0.435876 3 H s Vector 13 Occ=0.000000D+00 E= 2.722850D+00 MO Center= -7.1D-09, 6.3D-02, 2.7D-10, r^2= 8.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.933600 1 O s 2 -1.632576 1 O s 11 -0.424907 2 H s 13 -0.424907 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 0.183761 0.000000 -0.000000 -0.044986 0.000000 2 H -0.000000 -0.098701 1.760961 0.000000 0.022493 -0.000942 3 H -0.000000 -0.098701 -1.760961 0.000000 0.022493 0.000942 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 6 neb: final energy -75.926903585060941 neb: running bead 7 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.541D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 179045 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 954756 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9602483485 1.43D-02 8.61D-03 98.9 2 -75.9602745911 7.18D-05 3.04D-05 99.2 Total DFT energy = -75.960274591063 One electron energy = -122.460026095439 Coulomb energy = 45.099832258740 Exchange-Corr. energy = -7.557723774299 Nuclear repulsion energy = 8.957643019935 Numeric. integr. density = 10.000000657240 Total iterative time = 0.4s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.542914D-01 MO Center= 2.4D-08, 1.1D-01, 5.0D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.687211 1 O s 1 -0.228710 1 O s 2 0.219021 1 O s Vector 3 Occ=2.000000D+00 E=-5.274735D-01 MO Center= -6.3D-09, 1.1D-01, -2.7D-10, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.400527 1 O pz 9 0.330246 1 O pz 10 0.237155 2 H s 12 -0.237155 3 H s 11 0.184545 2 H s 13 -0.184545 3 H s Vector 4 Occ=2.000000D+00 E=-2.748269D-01 MO Center= -1.4D-07, 4.1D-01, 1.6D-10, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.539024 1 O py 4 0.468711 1 O py 6 0.390760 1 O s Vector 5 Occ=2.000000D+00 E=-2.432634D-01 MO Center= 7.5D-08, 2.9D-01, 2.3D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.628008 1 O px 3 0.525650 1 O px Vector 6 Occ=0.000000D+00 E= 8.817677D-02 MO Center= 2.4D-08, -1.8D-01, -1.9D-09, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.039347 1 O s 11 -0.816747 2 H s 13 -0.816747 3 H s 8 -0.371200 1 O py 4 -0.213171 1 O py Vector 7 Occ=0.000000D+00 E= 1.983058D-01 MO Center= 1.0D-08, -1.7D-01, 2.3D-09, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.064436 2 H s 13 -1.064436 3 H s 9 -0.770108 1 O pz 5 -0.360689 1 O pz Vector 8 Occ=0.000000D+00 E= 8.750276D-01 MO Center= -3.7D-09, -2.1D-01, -2.7D-09, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.931002 2 H s 12 0.931002 3 H s 11 -0.603697 2 H s 13 -0.603697 3 H s 8 0.175270 1 O py 4 0.157815 1 O py Vector 9 Occ=0.000000D+00 E= 1.039790D+00 MO Center= 9.4D-10, -1.3D-02, 2.0D-09, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.961550 2 H s 12 -0.961550 3 H s 11 -0.710380 2 H s 13 0.710380 3 H s 5 -0.362729 1 O pz 9 -0.271645 1 O pz Vector 10 Occ=0.000000D+00 E= 1.452028D+00 MO Center= 3.8D-09, 2.9D-01, 2.3D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.027053 1 O px 7 -0.967860 1 O px Vector 11 Occ=0.000000D+00 E= 1.485209D+00 MO Center= -5.5D-08, 3.7D-01, 1.8D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.061341 1 O py 4 1.021475 1 O py 6 0.173344 1 O s Vector 12 Occ=0.000000D+00 E= 1.743544D+00 MO Center= -2.4D-08, 4.0D-01, 1.5D-10, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.639808 1 O pz 5 -1.014469 1 O pz 11 -0.425463 2 H s 13 0.425463 3 H s 10 -0.396056 2 H s 12 0.396056 3 H s Vector 13 Occ=0.000000D+00 E= 2.712993D+00 MO Center= 4.6D-09, 1.7D-01, 3.4D-10, r^2= 7.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.919967 1 O s 2 -1.631113 1 O s 11 -0.383455 2 H s 13 -0.383455 3 H s 8 -0.282408 1 O py 10 -0.171274 2 H s 12 -0.171274 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -0.000000 0.541656 0.000000 0.000000 -0.052802 0.000000 2 H 0.000000 -0.263203 1.663734 -0.000000 0.026401 0.016183 3 H 0.000000 -0.263203 -1.663734 -0.000000 0.026401 -0.016183 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 7 neb: final energy -75.960274591062515 neb: running bead 8 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.628D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 178988 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 954452 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9739380966 1.37D-02 6.51D-03 100.0 2 -75.9739561650 4.10D-05 1.75D-05 100.3 Total DFT energy = -75.973956165042 One electron energy = -122.057497984243 Coulomb energy = 44.808947719368 Exchange-Corr. energy = -7.539295543909 Nuclear repulsion energy = 8.813889643742 Numeric. integr. density = 10.000001603762 Total iterative time = 0.8s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.747382D-01 MO Center= -2.6D-08, 1.1D-01, 1.2D-09, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.686091 1 O s 1 -0.226469 1 O s 2 0.216872 1 O s Vector 3 Occ=2.000000D+00 E=-4.921262D-01 MO Center= 1.1D-08, 9.5D-02, -2.9D-10, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.406815 1 O pz 9 0.346291 1 O pz 10 0.230836 2 H s 12 -0.230836 3 H s 11 0.211669 2 H s 13 -0.211669 3 H s Vector 4 Occ=2.000000D+00 E=-3.264235D-01 MO Center= 1.8D-07, 4.3D-01, 9.6D-10, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.475425 1 O s 8 0.472652 1 O py 4 0.436695 1 O py Vector 5 Occ=2.000000D+00 E=-2.566578D-01 MO Center= -8.8D-08, 3.4D-01, 1.1D-09, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623352 1 O px 3 0.530576 1 O px Vector 6 Occ=0.000000D+00 E= 8.654676D-02 MO Center= -4.1D-08, -3.2D-01, -3.7D-09, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.944582 1 O s 11 -0.798302 2 H s 13 -0.798302 3 H s 8 -0.473689 1 O py 4 -0.269483 1 O py Vector 7 Occ=0.000000D+00 E= 1.759408D-01 MO Center= -1.2D-08, -2.4D-01, 4.1D-09, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.036612 2 H s 13 -1.036612 3 H s 9 -0.729578 1 O pz 5 -0.373213 1 O pz Vector 8 Occ=0.000000D+00 E= 9.133825D-01 MO Center= -5.3D-09, -1.5D-01, -1.1D-08, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.937444 2 H s 12 -0.937444 3 H s 11 -0.832371 2 H s 13 0.832371 3 H s 9 -0.235306 1 O pz 5 -0.212573 1 O pz Vector 9 Occ=0.000000D+00 E= 9.719025D-01 MO Center= 2.5D-08, -2.9D-01, 9.7D-09, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.935604 2 H s 12 0.935604 3 H s 11 -0.579040 2 H s 13 -0.579040 3 H s 4 0.316615 1 O py Vector 10 Occ=0.000000D+00 E= 1.438644D+00 MO Center= 7.4D-09, 3.4D-01, 1.1D-09, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024517 1 O px 7 -0.970865 1 O px Vector 11 Occ=0.000000D+00 E= 1.527524D+00 MO Center= 8.3D-08, 5.0D-01, 8.6D-10, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.166951 1 O py 4 -0.985166 1 O py 10 0.317386 2 H s 12 0.317386 3 H s 6 -0.153581 1 O s Vector 12 Occ=0.000000D+00 E= 1.645183D+00 MO Center= 3.3D-08, 4.1D-01, 1.5D-09, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.423480 1 O pz 5 -1.034383 1 O pz 11 -0.450831 2 H s 13 0.450831 3 H s 10 -0.205109 2 H s 12 0.205109 3 H s Vector 13 Occ=0.000000D+00 E= 2.728596D+00 MO Center= -1.7D-08, 1.5D-01, 9.2D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.923091 1 O s 2 -1.626037 1 O s 8 -0.478817 1 O py 11 -0.338760 2 H s 13 -0.338760 3 H s 10 -0.276643 2 H s 12 -0.276643 3 H s 4 0.155273 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 0.642525 0.000000 0.000000 0.001264 0.000000 2 H -0.000000 -0.516991 1.488996 -0.000000 -0.000632 0.001811 3 H -0.000000 -0.516991 -1.488997 -0.000000 -0.000632 -0.001811 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 8 neb: final energy -75.973956165041855 neb: running bead 9 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.999D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223692 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1192910 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9739567115 7.38D-03 2.87D-03 101.0 2 -75.9739597618 1.84D-05 9.58D-06 101.3 Total DFT energy = -75.973959761814 One electron energy = -122.058027051155 Coulomb energy = 44.808380948240 Exchange-Corr. energy = -7.539296327299 Nuclear repulsion energy = 8.814982668400 Numeric. integr. density = 10.000001555185 Total iterative time = 0.8s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.750432D-01 MO Center= 1.9D-08, -3.3D-02, 7.1D-10, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.685963 1 O s 1 -0.226429 1 O s 2 0.216835 1 O s Vector 3 Occ=2.000000D+00 E=-4.917867D-01 MO Center= -5.8D-08, -5.3D-02, 1.0D-10, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.406943 1 O pz 9 0.346472 1 O pz 10 0.230782 2 H s 12 -0.230782 3 H s 11 0.211954 2 H s 13 -0.211954 3 H s Vector 4 Occ=2.000000D+00 E=-3.269655D-01 MO Center= -4.2D-07, 2.8D-01, 9.9D-10, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.476140 1 O s 8 0.472030 1 O py 4 0.436401 1 O py Vector 5 Occ=2.000000D+00 E=-2.567896D-01 MO Center= 1.2D-08, 1.9D-01, 9.1D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623320 1 O px 3 0.530611 1 O px Vector 6 Occ=0.000000D+00 E= 8.655886D-02 MO Center= -8.5D-10, -4.7D-01, -1.8D-09, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.943997 1 O s 11 -0.798156 2 H s 13 -0.798156 3 H s 8 -0.474453 1 O py 4 -0.269862 1 O py Vector 7 Occ=0.000000D+00 E= 1.758197D-01 MO Center= 6.2D-08, -3.9D-01, 1.5D-09, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.036977 2 H s 13 -1.036977 3 H s 9 -0.729181 1 O pz 5 -0.373224 1 O pz Vector 8 Occ=0.000000D+00 E= 9.124086D-01 MO Center= 2.8D-08, -2.9D-01, -4.9D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.937181 2 H s 12 -0.937181 3 H s 11 -0.833528 2 H s 13 0.833528 3 H s 9 -0.235133 1 O pz 5 -0.211303 1 O pz Vector 9 Occ=0.000000D+00 E= 9.730359D-01 MO Center= 2.7D-07, -4.4D-01, 3.9D-09, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.935592 2 H s 12 0.935592 3 H s 11 -0.578670 2 H s 13 -0.578670 3 H s 4 0.318489 1 O py Vector 10 Occ=0.000000D+00 E= 1.438526D+00 MO Center= -2.8D-07, 1.9D-01, 9.1D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024500 1 O px 7 -0.970886 1 O px Vector 11 Occ=0.000000D+00 E= 1.528115D+00 MO Center= -9.6D-09, 3.5D-01, 9.8D-10, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.168191 1 O py 4 -0.984572 1 O py 10 0.319393 2 H s 12 0.319393 3 H s 6 -0.153329 1 O s Vector 12 Occ=0.000000D+00 E= 1.644471D+00 MO Center= -1.7D-07, 2.6D-01, 1.2D-09, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.421948 1 O pz 5 -1.034464 1 O pz 11 -0.451608 2 H s 13 0.451608 3 H s 10 -0.203459 2 H s 12 0.203459 3 H s Vector 13 Occ=0.000000D+00 E= 2.728991D+00 MO Center= -2.4D-07, 6.6D-03, 6.3D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.923534 1 O s 2 -1.626004 1 O s 8 -0.481131 1 O py 11 -0.338350 2 H s 13 -0.338350 3 H s 10 -0.277997 2 H s 12 -0.277997 3 H s 4 0.156018 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -0.000000 0.365432 0.000000 -0.000000 0.001668 0.000000 2 H 0.000000 -0.797208 1.486414 0.000000 -0.000834 0.001355 3 H 0.000000 -0.797208 -1.486414 0.000000 -0.000834 -0.001355 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 9 neb: final energy -75.973959761813987 neb: sum0,sum0_old= 9.5305220539513744E-005 9.3829192811131521E-005 1 F 0.50000000000000011 neb: s=g and itm reset to 0 neb: ||,= 9.6865470014413039E-004 6.8111598823196906E-004 neb: running internal beads neb: running bead 2 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.579D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223676 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1192839 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9739566472 7.84D-03 3.25D-03 101.8 2 -75.9739599747 1.54D-05 7.78D-06 102.1 Total DFT energy = -75.973959974702 One electron energy = -122.091807100046 Coulomb energy = 44.823596321279 Exchange-Corr. energy = -7.540755725378 Nuclear repulsion energy = 8.835006529442 Numeric. integr. density = 10.000001452953 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.763995D-01 MO Center= -2.1D-08, 3.7D-02, 5.5D-10, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.685164 1 O s 1 -0.226275 1 O s 2 0.216689 1 O s Vector 3 Occ=2.000000D+00 E=-4.918872D-01 MO Center= 8.2D-09, 5.5D-02, 7.6D-11, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.407413 1 O pz 9 0.346452 1 O pz 10 0.231075 2 H s 12 -0.231075 3 H s 11 0.211972 2 H s 13 -0.211972 3 H s Vector 4 Occ=2.000000D+00 E=-3.278949D-01 MO Center= 1.3D-07, -2.8D-01, 7.7D-10, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 -0.477742 1 O s 8 0.471162 1 O py 4 0.436077 1 O py Vector 5 Occ=2.000000D+00 E=-2.570935D-01 MO Center= -6.0D-08, -1.9D-01, 7.1D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623336 1 O px 3 0.530594 1 O px Vector 6 Occ=0.000000D+00 E= 8.728989D-02 MO Center= -2.6D-08, 4.7D-01, -1.5D-09, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.946081 1 O s 11 -0.799417 2 H s 13 -0.799417 3 H s 8 0.475210 1 O py 4 0.269774 1 O py Vector 7 Occ=0.000000D+00 E= 1.764930D-01 MO Center= -8.8D-09, 4.0D-01, 1.2D-09, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.041184 2 H s 13 -1.041184 3 H s 9 -0.729104 1 O pz 5 -0.372801 1 O pz Vector 8 Occ=0.000000D+00 E= 9.114015D-01 MO Center= -3.8D-09, 3.0D-01, -3.6D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.937458 2 H s 12 -0.937458 3 H s 11 -0.833095 2 H s 13 0.833095 3 H s 9 -0.240072 1 O pz 5 -0.208804 1 O pz Vector 9 Occ=0.000000D+00 E= 9.771030D-01 MO Center= 1.8D-08, 4.4D-01, 2.8D-09, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.936791 2 H s 12 0.936791 3 H s 11 -0.575952 2 H s 13 -0.575952 3 H s 4 -0.322401 1 O py Vector 10 Occ=0.000000D+00 E= 1.438339D+00 MO Center= 3.2D-09, -1.9D-01, 7.1D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024508 1 O px 7 -0.970876 1 O px Vector 11 Occ=0.000000D+00 E= 1.528767D+00 MO Center= 6.1D-08, -3.5D-01, 7.6D-10, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.171446 1 O py 4 -0.983406 1 O py 10 -0.323218 2 H s 12 -0.323218 3 H s 6 0.155690 1 O s Vector 12 Occ=0.000000D+00 E= 1.643145D+00 MO Center= 2.4D-08, -2.5D-01, 9.1D-10, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.420643 1 O pz 5 -1.034775 1 O pz 11 -0.456457 2 H s 13 0.456457 3 H s 10 -0.199193 2 H s 12 0.199193 3 H s Vector 13 Occ=0.000000D+00 E= 2.731089D+00 MO Center= -1.3D-08, -2.9D-03, 4.9D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.928354 1 O s 2 -1.626676 1 O s 8 0.486481 1 O py 11 -0.338902 2 H s 13 -0.338902 3 H s 10 -0.281272 2 H s 12 -0.281272 3 H s 4 -0.156956 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.360542 0.000000 0.000000 -0.000646 -0.000000 2 H -0.000000 0.805235 1.478786 -0.000000 0.000323 -0.000854 3 H -0.000000 0.805235 -1.478786 -0.000000 0.000323 0.000854 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.02 | ---------------------------------------- | WALL | 0.00 | 0.02 | ---------------------------------------- neb: finished bead 2 neb: final energy -75.973959974701629 neb: running bead 3 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.575D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223665 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1192769 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9739237771 1.07D-02 4.61D-03 102.4 2 -75.9739346335 2.97D-05 2.09D-05 102.7 Total DFT energy = -75.973934633484 One electron energy = -122.096278506356 Coulomb energy = 44.830824319104 Exchange-Corr. energy = -7.541094195698 Nuclear repulsion energy = 8.832613749466 Numeric. integr. density = 10.000001151244 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.747417D-01 MO Center= -2.1D-08, -1.1D-01, 4.5D-10, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.685786 1 O s 1 -0.226497 1 O s 2 0.216895 1 O s Vector 3 Occ=2.000000D+00 E=-4.940968D-01 MO Center= 8.1D-09, -8.7D-02, 4.8D-11, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.406725 1 O pz 9 0.345273 1 O pz 10 0.231489 2 H s 12 -0.231489 3 H s 11 0.210136 2 H s 13 -0.210136 3 H s Vector 4 Occ=2.000000D+00 E=-3.246214D-01 MO Center= 1.3D-07, -4.2D-01, 6.4D-10, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 -0.473486 1 O s 8 0.474964 1 O py 4 0.437886 1 O py Vector 5 Occ=2.000000D+00 E=-2.563139D-01 MO Center= -6.1D-08, -3.3D-01, 5.8D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623549 1 O px 3 0.530370 1 O px Vector 6 Occ=0.000000D+00 E= 8.738704D-02 MO Center= -2.5D-08, 3.2D-01, -1.8D-09, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.950342 1 O s 11 -0.800644 2 H s 13 -0.800644 3 H s 8 0.470476 1 O py 4 0.267327 1 O py Vector 7 Occ=0.000000D+00 E= 1.774212D-01 MO Center= -8.8D-09, 2.5D-01, 1.5D-09, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.039799 2 H s 13 -1.039799 3 H s 9 -0.731617 1 O pz 5 -0.372610 1 O pz Vector 8 Occ=0.000000D+00 E= 9.175028D-01 MO Center= -3.6D-09, 1.5D-01, -3.7D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.939248 2 H s 12 -0.939248 3 H s 11 -0.825544 2 H s 13 0.825544 3 H s 9 -0.242381 1 O pz 5 -0.216416 1 O pz Vector 9 Occ=0.000000D+00 E= 9.706745D-01 MO Center= 1.7D-08, 3.0D-01, 3.1D-09, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.937119 2 H s 12 0.937119 3 H s 11 -0.577690 2 H s 13 -0.577690 3 H s 4 -0.311180 1 O py Vector 10 Occ=0.000000D+00 E= 1.439061D+00 MO Center= 2.8D-09, -3.3D-01, 5.8D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024624 1 O px 7 -0.970739 1 O px Vector 11 Occ=0.000000D+00 E= 1.525145D+00 MO Center= 6.0D-08, -4.9D-01, 7.0D-10, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.164138 1 O py 4 -0.986967 1 O py 10 -0.311113 2 H s 12 -0.311113 3 H s 6 0.157739 1 O s Vector 12 Occ=0.000000D+00 E= 1.647409D+00 MO Center= 2.4D-08, -4.0D-01, 6.5D-10, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.430289 1 O pz 5 -1.034315 1 O pz 11 -0.452586 2 H s 13 0.452586 3 H s 10 -0.208857 2 H s 12 0.208857 3 H s Vector 13 Occ=0.000000D+00 E= 2.729020D+00 MO Center= -1.2D-08, -1.5D-01, 4.2D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.926552 1 O s 2 -1.627023 1 O s 8 0.472773 1 O py 11 -0.341654 2 H s 13 -0.341654 3 H s 10 -0.273282 2 H s 12 -0.273282 3 H s 4 -0.152404 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.623716 0.000000 0.000000 0.002149 -0.000000 2 H -0.000000 0.522710 1.493572 -0.000000 -0.001075 0.001564 3 H -0.000000 0.522710 -1.493572 -0.000000 -0.001075 -0.001564 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.02 | ---------------------------------------- | WALL | 0.00 | 0.02 | ---------------------------------------- neb: finished bead 3 neb: final energy -75.973934633484220 neb: running bead 4 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.597D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223654 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1192728 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9594029691 1.41D-02 8.53D-03 103.0 2 -75.9594284430 7.00D-05 4.90D-05 103.3 Total DFT energy = -75.959428442974 One electron energy = -122.485932834705 Coulomb energy = 45.116025522307 Exchange-Corr. energy = -7.558816529412 Nuclear repulsion energy = 8.969295398837 Numeric. integr. density = 10.000000876486 Total iterative time = 0.4s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.537670D-01 MO Center= -3.1D-08, -1.2D-01, 2.1D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.686999 1 O s 1 -0.228762 1 O s 2 0.219076 1 O s Vector 3 Occ=2.000000D+00 E=-5.287446D-01 MO Center= 9.1D-09, -1.2D-01, -7.6D-11, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.400497 1 O pz 9 0.329774 1 O pz 10 0.237377 2 H s 12 -0.237377 3 H s 11 0.183600 2 H s 13 -0.183600 3 H s Vector 4 Occ=2.000000D+00 E=-2.731700D-01 MO Center= 2.2D-07, -4.1D-01, 1.4D-10, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.541556 1 O py 4 0.469942 1 O py 6 -0.386709 1 O s Vector 5 Occ=2.000000D+00 E=-2.428058D-01 MO Center= -1.3D-07, -2.9D-01, 1.4D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.628205 1 O px 3 0.525441 1 O px Vector 6 Occ=0.000000D+00 E= 8.838017D-02 MO Center= -3.5D-08, 1.7D-01, -7.7D-10, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.043723 1 O s 11 -0.817499 2 H s 13 -0.817499 3 H s 8 0.366499 1 O py 4 0.210466 1 O py Vector 7 Occ=0.000000D+00 E= 1.992546D-01 MO Center= -1.5D-08, 1.6D-01, 8.7D-10, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.066791 2 H s 13 -1.066791 3 H s 9 -0.771431 1 O pz 5 -0.359908 1 O pz Vector 8 Occ=0.000000D+00 E= 8.721275D-01 MO Center= 1.4D-08, 2.0D-01, -1.1D-09, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.930596 2 H s 12 0.930596 3 H s 11 -0.604229 2 H s 13 -0.604229 3 H s 8 -0.175318 1 O py 4 -0.153238 1 O py Vector 9 Occ=0.000000D+00 E= 1.045353D+00 MO Center= -1.2D-09, 2.8D-03, 7.6D-10, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.962147 2 H s 12 -0.962147 3 H s 11 -0.706159 2 H s 13 0.706159 3 H s 5 -0.368996 1 O pz 9 -0.272635 1 O pz Vector 10 Occ=0.000000D+00 E= 1.452525D+00 MO Center= -4.1D-09, -2.9D-01, 1.4D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.027160 1 O px 7 -0.967732 1 O px Vector 11 Occ=0.000000D+00 E= 1.484325D+00 MO Center= 8.0D-08, -3.8D-01, 1.4D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.058134 1 O py 4 1.022115 1 O py 6 -0.173146 1 O s Vector 12 Occ=0.000000D+00 E= 1.748036D+00 MO Center= 3.4D-08, -4.1D-01, 1.3D-10, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.649998 1 O pz 5 -1.013117 1 O pz 11 -0.425973 2 H s 13 0.425973 3 H s 10 -0.404203 2 H s 12 0.404203 3 H s Vector 13 Occ=0.000000D+00 E= 2.713163D+00 MO Center= -8.2D-09, -1.8D-01, 1.6D-10, r^2= 7.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.920854 1 O s 2 -1.631310 1 O s 11 -0.385118 2 H s 13 -0.385118 3 H s 8 0.276420 1 O py 10 -0.168405 2 H s 12 -0.168405 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.549209 0.000000 -0.000000 0.054488 -0.000000 2 H -0.000000 0.242032 1.667351 0.000000 -0.027244 0.015755 3 H -0.000000 0.242032 -1.667351 0.000000 -0.027244 -0.015755 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 4 neb: final energy -75.959428442973547 neb: running bead 5 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.677D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223654 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1192728 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9260998325 1.67D-02 1.18D-02 103.6 2 -75.9261415331 1.09D-04 5.85D-05 104.0 Total DFT energy = -75.926141533088 One electron energy = -123.128035595696 Coulomb energy = 45.542753754615 Exchange-Corr. energy = -7.582719316298 Nuclear repulsion energy = 9.241859624291 Numeric. integr. density = 10.000000795497 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.281893D-01 MO Center= -4.6D-08, -2.7D-02, -1.3D-10, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.683642 1 O s 1 -0.231258 1 O s 2 0.221480 1 O s Vector 3 Occ=2.000000D+00 E=-5.576206D-01 MO Center= 1.2D-08, -3.9D-02, -9.2D-12, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.399456 1 O pz 9 0.325469 1 O pz 10 0.237619 2 H s 12 -0.237619 3 H s 11 0.159530 2 H s 13 -0.159530 3 H s Vector 4 Occ=2.000000D+00 E=-2.300839D-01 MO Center= 5.4D-07, -1.7D-01, -5.5D-11, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.622820 1 O py 4 0.511374 1 O py 6 -0.151726 1 O s Vector 5 Occ=2.000000D+00 E=-2.277088D-01 MO Center= -4.0D-07, -9.7D-02, -5.1D-11, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.634201 1 O px 3 0.519054 1 O px Vector 6 Occ=0.000000D+00 E= 9.085237D-02 MO Center= -5.6D-08, 6.5D-02, 8.1D-10, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.164944 1 O s 11 -0.823850 2 H s 13 -0.823850 3 H s 10 -0.173928 2 H s 12 -0.173928 3 H s Vector 7 Occ=0.000000D+00 E= 2.220114D-01 MO Center= -2.4D-08, 7.2D-02, -8.2D-10, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.123157 2 H s 13 -1.123157 3 H s 9 -0.806750 1 O pz 5 -0.335814 1 O pz Vector 8 Occ=0.000000D+00 E= 7.886467D-01 MO Center= 1.2D-09, 9.1D-02, 4.9D-10, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.904229 2 H s 12 0.904229 3 H s 11 -0.643243 2 H s 13 -0.643243 3 H s Vector 9 Occ=0.000000D+00 E= 1.221061D+00 MO Center= 3.8D-10, -4.3D-03, -3.4D-10, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.924142 2 H s 12 -0.924142 3 H s 11 -0.625609 2 H s 13 0.625609 3 H s 5 -0.600165 1 O pz Vector 10 Occ=0.000000D+00 E= 1.468467D+00 MO Center= -1.6D-08, -9.7D-02, -5.1D-11, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.030403 1 O px 7 -0.963813 1 O px Vector 11 Occ=0.000000D+00 E= 1.471454D+00 MO Center= 1.2D-07, -1.2D-01, -5.1D-11, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.030694 1 O py 8 -0.973585 1 O py Vector 12 Occ=0.000000D+00 E= 1.969148D+00 MO Center= 5.9D-08, -1.8D-01, 1.8D-11, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 2.037388 1 O pz 5 -0.930604 1 O pz 10 -0.742068 2 H s 12 0.742068 3 H s 11 -0.433413 2 H s 13 0.433413 3 H s Vector 13 Occ=0.000000D+00 E= 2.722240D+00 MO Center= -6.3D-09, -6.4D-02, -1.0D-10, r^2= 8.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.930707 1 O s 2 -1.632054 1 O s 11 -0.424185 2 H s 13 -0.424185 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.182471 -0.000000 -0.000000 0.042077 -0.000000 2 H -0.000000 0.082456 1.766201 0.000000 -0.021038 0.000687 3 H -0.000000 0.082456 -1.766201 0.000000 -0.021038 -0.000687 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 5 neb: final energy -75.926141533087886 neb: running bead 6 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.675D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223766 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1193387 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9260504492 1.53D-02 1.08D-02 104.3 2 -75.9260848144 9.06D-05 4.93D-05 104.6 Total DFT energy = -75.926084814409 One electron energy = -123.129212168305 Coulomb energy = 45.543493782928 Exchange-Corr. energy = -7.582761094803 Nuclear repulsion energy = 9.242394665772 Numeric. integr. density = 10.000000782851 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.281465D-01 MO Center= -4.5D-08, 2.7D-02, -1.4D-10, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.683639 1 O s 1 -0.231264 1 O s 2 0.221486 1 O s Vector 3 Occ=2.000000D+00 E=-5.576625D-01 MO Center= 1.1D-08, 3.8D-02, -1.3D-10, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.399461 1 O pz 9 0.325475 1 O pz 10 0.237613 2 H s 12 -0.237613 3 H s 11 0.159489 2 H s 13 -0.159489 3 H s Vector 4 Occ=2.000000D+00 E=-2.300370D-01 MO Center= 5.3D-07, 1.7D-01, -1.0D-10, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.622942 1 O py 4 0.511442 1 O py 6 0.150977 1 O s Vector 5 Occ=2.000000D+00 E=-2.276883D-01 MO Center= -4.0D-07, 9.6D-02, -7.0D-11, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.634209 1 O px 3 0.519045 1 O px Vector 6 Occ=0.000000D+00 E= 9.086751D-02 MO Center= -5.5D-08, -6.5D-02, 1.2D-09, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.165146 1 O s 11 -0.823861 2 H s 13 -0.823861 3 H s 10 -0.173982 2 H s 12 -0.173982 3 H s Vector 7 Occ=0.000000D+00 E= 2.220452D-01 MO Center= -2.4D-08, -7.2D-02, -9.8D-10, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.123256 2 H s 13 -1.123256 3 H s 9 -0.806800 1 O pz 5 -0.335770 1 O pz Vector 8 Occ=0.000000D+00 E= 7.885463D-01 MO Center= 1.4D-09, -9.0D-02, 5.3D-10, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.904186 2 H s 12 0.904186 3 H s 11 -0.643297 2 H s 13 -0.643297 3 H s Vector 9 Occ=0.000000D+00 E= 1.221357D+00 MO Center= 3.8D-10, 4.2D-03, -4.0D-10, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.923991 2 H s 12 -0.923991 3 H s 11 -0.625534 2 H s 13 0.625534 3 H s 5 -0.600571 1 O pz Vector 10 Occ=0.000000D+00 E= 1.468490D+00 MO Center= -1.6D-08, 9.6D-02, -7.0D-11, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.030408 1 O px 7 -0.963808 1 O px Vector 11 Occ=0.000000D+00 E= 1.471447D+00 MO Center= 1.2D-07, 1.2D-01, -7.4D-11, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.030697 1 O py 8 -0.973480 1 O py Vector 12 Occ=0.000000D+00 E= 1.969651D+00 MO Center= 5.8D-08, 1.8D-01, -1.5D-11, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 2.038152 1 O pz 5 -0.930400 1 O pz 10 -0.742723 2 H s 12 0.742723 3 H s 11 -0.433469 2 H s 13 0.433469 3 H s Vector 13 Occ=0.000000D+00 E= 2.722272D+00 MO Center= -6.2D-09, 6.4D-02, -1.2D-10, r^2= 8.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.930744 1 O s 2 -1.632056 1 O s 11 -0.424248 2 H s 13 -0.424248 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 0.181502 -0.000000 -0.000000 -0.041898 -0.000000 2 H -0.000000 -0.082077 1.766292 0.000000 0.020949 0.000637 3 H -0.000000 -0.082077 -1.766292 0.000000 0.020949 -0.000637 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 6 neb: final energy -75.926084814408910 neb: running bead 7 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.559D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223979 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1194461 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9591589517 1.34D-02 7.99D-03 105.2 2 -75.9591817491 6.45D-05 4.54D-05 105.7 Total DFT energy = -75.959181749050 One electron energy = -122.491423966695 Coulomb energy = 45.119744884905 Exchange-Corr. energy = -7.559044299230 Nuclear repulsion energy = 8.971541631969 Numeric. integr. density = 10.000000925572 Total iterative time = 0.9s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.535681D-01 MO Center= 2.6D-08, 1.2D-01, 1.5D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.686968 1 O s 1 -0.228780 1 O s 2 0.219093 1 O s Vector 3 Occ=2.000000D+00 E=-5.290536D-01 MO Center= -7.0D-09, 1.2D-01, -7.1D-11, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.400467 1 O pz 9 0.329665 1 O pz 10 0.237417 2 H s 12 -0.237417 3 H s 11 0.183368 2 H s 13 -0.183368 3 H s Vector 4 Occ=2.000000D+00 E=-2.726929D-01 MO Center= -1.7D-07, 4.1D-01, 6.5D-11, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.542268 1 O py 4 0.470289 1 O py 6 0.385528 1 O s Vector 5 Occ=2.000000D+00 E=-2.426638D-01 MO Center= 9.2D-08, 2.9D-01, 7.8D-11, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.628258 1 O px 3 0.525385 1 O px Vector 6 Occ=0.000000D+00 E= 8.838520D-02 MO Center= 2.6D-08, -1.7D-01, -5.8D-10, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.044782 1 O s 11 -0.817612 2 H s 13 -0.817612 3 H s 8 -0.365168 1 O py 4 -0.209718 1 O py Vector 7 Occ=0.000000D+00 E= 1.994838D-01 MO Center= 1.1D-08, -1.6D-01, 7.0D-10, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.067283 2 H s 13 -1.067283 3 H s 9 -0.771789 1 O pz 5 -0.359718 1 O pz Vector 8 Occ=0.000000D+00 E= 8.712314D-01 MO Center= -7.1D-09, -2.0D-01, -7.9D-10, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.930418 2 H s 12 0.930418 3 H s 11 -0.604528 2 H s 13 -0.604528 3 H s 8 0.175146 1 O py 4 0.151948 1 O py Vector 9 Occ=0.000000D+00 E= 1.046837D+00 MO Center= 9.3D-10, -2.4D-03, 5.8D-10, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.962222 2 H s 12 -0.962222 3 H s 11 -0.705121 2 H s 13 0.705121 3 H s 5 -0.370793 1 O pz 9 -0.272531 1 O pz Vector 10 Occ=0.000000D+00 E= 1.452672D+00 MO Center= 4.3D-09, 2.9D-01, 7.8D-11, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.027189 1 O px 7 -0.967698 1 O px Vector 11 Occ=0.000000D+00 E= 1.484097D+00 MO Center= -6.1D-08, 3.7D-01, 7.0D-11, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.057212 1 O py 4 1.022288 1 O py 6 0.172976 1 O s Vector 12 Occ=0.000000D+00 E= 1.749381D+00 MO Center= -2.6D-08, 4.1D-01, 5.8D-11, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.652783 1 O pz 5 -1.012718 1 O pz 11 -0.425914 2 H s 13 0.425914 3 H s 10 -0.406600 2 H s 12 0.406600 3 H s Vector 13 Occ=0.000000D+00 E= 2.713149D+00 MO Center= 5.5D-09, 1.8D-01, 1.1D-10, r^2= 7.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.920903 1 O s 2 -1.631330 1 O s 11 -0.385510 2 H s 13 -0.385510 3 H s 8 -0.274681 1 O py 10 -0.167577 2 H s 12 -0.167577 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -0.000000 0.546611 0.000000 0.000000 -0.054877 -0.000000 2 H 0.000000 -0.240821 1.668573 -0.000000 0.027439 0.015723 3 H 0.000000 -0.240821 -1.668573 -0.000000 0.027439 -0.015723 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 7 neb: final energy -75.959181749050259 neb: running bead 8 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.599D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223979 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1194461 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9739110220 1.28D-02 6.03D-03 106.2 2 -75.9739267964 3.74D-05 2.87D-05 106.6 Total DFT energy = -75.973926796379 One electron energy = -122.095503304330 Coulomb energy = 44.830853884644 Exchange-Corr. energy = -7.541070737490 Nuclear repulsion energy = 8.831793360798 Numeric. integr. density = 10.000001153417 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.745779D-01 MO Center= -2.3D-08, 1.1D-01, 5.2D-10, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.685855 1 O s 1 -0.226517 1 O s 2 0.216914 1 O s Vector 3 Occ=2.000000D+00 E=-4.942519D-01 MO Center= 9.5D-09, 8.9D-02, -7.3D-11, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.406660 1 O pz 9 0.345190 1 O pz 10 0.231509 2 H s 12 -0.231509 3 H s 11 0.210006 2 H s 13 -0.210006 3 H s Vector 4 Occ=2.000000D+00 E=-3.243538D-01 MO Center= 1.5D-07, 4.2D-01, 6.0D-10, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.473125 1 O s 8 0.475268 1 O py 4 0.438027 1 O py Vector 5 Occ=2.000000D+00 E=-2.562476D-01 MO Center= -7.9D-08, 3.3D-01, 6.1D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623563 1 O px 3 0.530354 1 O px Vector 6 Occ=0.000000D+00 E= 8.736649D-02 MO Center= -3.1D-08, -3.2D-01, -1.1D-09, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.950580 1 O s 11 -0.800684 2 H s 13 -0.800684 3 H s 8 -0.470102 1 O py 4 -0.267151 1 O py Vector 7 Occ=0.000000D+00 E= 1.774675D-01 MO Center= -1.0D-08, -2.5D-01, 1.1D-09, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.039573 2 H s 13 -1.039573 3 H s 9 -0.731802 1 O pz 5 -0.372608 1 O pz Vector 8 Occ=0.000000D+00 E= 9.179874D-01 MO Center= -4.3D-09, -1.4D-01, -4.1D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.939365 2 H s 12 -0.939365 3 H s 11 -0.825018 2 H s 13 0.825018 3 H s 9 -0.242368 1 O pz 5 -0.217063 1 O pz Vector 9 Occ=0.000000D+00 E= 9.700662D-01 MO Center= 2.3D-08, -2.9D-01, 3.4D-09, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.937095 2 H s 12 0.937095 3 H s 11 -0.577913 2 H s 13 -0.577913 3 H s 4 0.310240 1 O py Vector 10 Occ=0.000000D+00 E= 1.439120D+00 MO Center= 4.4D-09, 3.3D-01, 6.1D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024633 1 O px 7 -0.970729 1 O px Vector 11 Occ=0.000000D+00 E= 1.524865D+00 MO Center= 7.1D-08, 4.9D-01, 6.4D-10, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.163502 1 O py 4 -0.987256 1 O py 10 0.310114 2 H s 12 0.310114 3 H s 6 -0.157802 1 O s Vector 12 Occ=0.000000D+00 E= 1.647773D+00 MO Center= 2.8D-08, 4.0D-01, 7.7D-10, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.431048 1 O pz 5 -1.034267 1 O pz 11 -0.452147 2 H s 13 0.452147 3 H s 10 -0.209717 2 H s 12 0.209717 3 H s Vector 13 Occ=0.000000D+00 E= 2.728800D+00 MO Center= -1.4D-08, 1.5D-01, 4.3D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.926260 1 O s 2 -1.627023 1 O s 8 -0.471606 1 O py 11 -0.341832 2 H s 13 -0.341832 3 H s 10 -0.272599 2 H s 12 -0.272599 3 H s 4 0.152041 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 0.627318 0.000000 0.000000 -0.002324 -0.000000 2 H -0.000000 -0.517584 1.494887 -0.000000 0.001162 0.001808 3 H -0.000000 -0.517584 -1.494887 -0.000000 0.001162 -0.001808 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 8 neb: final energy -75.973926796378535 neb: running bead 9 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.603D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223979 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1194461 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9739602617 6.99D-03 2.72D-03 107.1 2 -75.9739630027 1.72D-05 7.84D-06 107.3 Total DFT energy = -75.973963002689 One electron energy = -122.094211871900 Coulomb energy = 44.825295346254 Exchange-Corr. energy = -7.540877603002 Nuclear repulsion energy = 8.835831125959 Numeric. integr. density = 10.000001490758 Total iterative time = 0.4s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.762779D-01 MO Center= -2.4D-08, -3.5D-02, 4.6D-10, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.685195 1 O s 1 -0.226293 1 O s 2 0.216706 1 O s Vector 3 Occ=2.000000D+00 E=-4.921581D-01 MO Center= 9.8D-09, -5.4D-02, 2.1D-10, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.407357 1 O pz 9 0.346308 1 O pz 10 0.231142 2 H s 12 -0.231142 3 H s 11 0.211751 2 H s 13 -0.211751 3 H s Vector 4 Occ=2.000000D+00 E=-3.275575D-01 MO Center= 1.6D-07, 2.8D-01, 8.1D-10, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.477329 1 O s 8 0.471565 1 O py 4 0.436273 1 O py Vector 5 Occ=2.000000D+00 E=-2.570182D-01 MO Center= -7.9D-08, 1.9D-01, 6.6D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623362 1 O px 3 0.530566 1 O px Vector 6 Occ=0.000000D+00 E= 8.734573D-02 MO Center= -3.2D-08, -4.7D-01, -3.1D-09, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.946704 1 O s 11 -0.799640 2 H s 13 -0.799640 3 H s 8 -0.474696 1 O py 4 -0.269481 1 O py Vector 7 Occ=0.000000D+00 E= 1.766400D-01 MO Center= -1.0D-08, -4.0D-01, 2.5D-09, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.041242 2 H s 13 -1.041242 3 H s 9 -0.729399 1 O pz 5 -0.372756 1 O pz Vector 8 Occ=0.000000D+00 E= 9.120604D-01 MO Center= -4.5D-09, -3.0D-01, -4.9D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.937689 2 H s 12 -0.937689 3 H s 11 -0.832164 2 H s 13 0.832164 3 H s 9 -0.240639 1 O pz 5 -0.209556 1 O pz Vector 9 Occ=0.000000D+00 E= 9.765769D-01 MO Center= 2.4D-08, -4.4D-01, 4.2D-09, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.936906 2 H s 12 0.936906 3 H s 11 -0.576000 2 H s 13 -0.576000 3 H s 4 0.321285 1 O py Vector 10 Occ=0.000000D+00 E= 1.438414D+00 MO Center= 4.9D-09, 1.9D-01, 6.6D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024523 1 O px 7 -0.970859 1 O px Vector 11 Occ=0.000000D+00 E= 1.528367D+00 MO Center= 7.2D-08, 3.5D-01, 7.6D-10, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.170760 1 O py 4 -0.983772 1 O py 10 0.321990 2 H s 12 0.321990 3 H s 6 -0.156078 1 O s Vector 12 Occ=0.000000D+00 E= 1.643566D+00 MO Center= 2.8D-08, 2.6D-01, 8.0D-10, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.421699 1 O pz 5 -1.034742 1 O pz 11 -0.456266 2 H s 13 0.456266 3 H s 10 -0.200084 2 H s 12 0.200084 3 H s Vector 13 Occ=0.000000D+00 E= 2.730961D+00 MO Center= -1.5D-08, 4.3D-03, 4.7D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.928415 1 O s 2 -1.626758 1 O s 8 -0.485147 1 O py 11 -0.339265 2 H s 13 -0.339265 3 H s 10 -0.280501 2 H s 12 -0.280501 3 H s 4 0.156467 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 0.362467 0.000000 0.000000 0.000258 0.000000 2 H -0.000000 -0.801198 1.480130 -0.000000 -0.000129 -0.000686 3 H -0.000000 -0.801198 -1.480130 -0.000000 -0.000129 0.000686 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 9 neb: final energy -75.973963002689217 neb: sum0,sum0_old= 8.2633136057312477E-005 9.3829192811131521E-005 2 T 0.50000000000000011 neb: Path Energy # 10 ---------------------------- neb: 1 -75.970000166349948 neb: 2 -75.973959974701629 neb: 3 -75.973934633484220 neb: 4 -75.959428442973547 neb: 5 -75.926141533087886 neb: 6 -75.926084814408910 neb: 7 -75.959181749050259 neb: 8 -75.973926796378535 neb: 9 -75.973963002689217 neb: 10 -75.970000163962553 XYZ FILE for bead_list:bead_list ------------------------------------------ 3 energy= -75.970000166349948 O 0.000000 -0.022939 0.000000 H 0.000000 0.550469 0.754065 H 0.000000 0.550469 -0.754065 3 energy= -75.973959974701629 O 0.000000 -0.190791 0.000000 H -0.000000 0.426112 0.782540 H -0.000000 0.426112 -0.782540 3 energy= -75.973934633484220 O 0.000000 -0.330056 0.000000 H -0.000000 0.276606 0.790364 H -0.000000 0.276606 -0.790364 3 energy= -75.959428442973547 O 0.000000 -0.290629 0.000000 H -0.000000 0.128078 0.882324 H -0.000000 0.128078 -0.882324 3 energy= -75.926141533087886 O 0.000000 -0.096560 -0.000000 H -0.000000 0.043634 0.934633 H -0.000000 0.043634 -0.934633 3 energy= -75.926084814408910 O 0.000000 0.096047 -0.000000 H -0.000000 -0.043433 0.934681 H -0.000000 -0.043433 -0.934681 3 energy= -75.959181749050259 O -0.000000 0.289254 0.000000 H 0.000000 -0.127437 0.882970 H 0.000000 -0.127437 -0.882970 3 energy= -75.973926796378535 O 0.000000 0.331962 0.000000 H -0.000000 -0.273894 0.791060 H -0.000000 -0.273894 -0.791060 3 energy= -75.973963002689217 O 0.000000 0.191809 0.000000 H -0.000000 -0.423976 0.783251 H -0.000000 -0.423976 -0.783251 3 energy= -75.970000163962553 O 0.000000 0.022939 0.000000 H 0.000000 -0.550469 0.754065 H 0.000000 -0.550469 -0.754065 neb: imax,Gmax= 32 3.1985170625153155E-003 NEB Method algorithm = 0 maxiter = 10 nbeads = 10 nhist = 5 natoms = 3 stepsize = 0.100E+01 trust = 0.100E+00 kbeads = 0.100E+00 Gmax tolerance = 0.450E-03 Grms tolerance = 0.300E-03 Xmax tolerance = 0.180E-03 Xrms tolerance = 0.120E-03 Step Intrinsic E Mid-Point E Minimum E Maximum E Gmax Grms Xrms Xmax Walltime ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- -------- @neb 10 -75.960142 -75.926142 -75.973963 -75.926085 0.03199 0.00101 0.00054 0.00420 2756.6 ok ok @neb NEB calculation not converged Task times cpu: 107.5s wall: 275.2s NWChem Input Module ------------------- NWChem Minimum Energy Pathway Program (NEB) ------------------------------------------- NEB calculation of H2O Inversion Pathway EXISTING NEB CHAIN? RESTARTING RESIZING NEB CHAIN maximum gradient threshold (gmax) = 0.004500 rms gradient threshold (grms) = 0.003000 maximum cartesian step threshold (xmax) = 0.005400 rms cartesian step threshold (xrms) = 0.003600 step size (stepsize) = 1.000000 fixed trust radius (trust) = 0.100000 maximum number of steps (maxiter) = 30 number of images in path (nbeads) = 20 number of histories (nhist) = 5 number of atoms = 3 NEB spring constant in a.u. (kbeads) = 1.000000 NEB algorithm (algorithm) = 0 (Fixed Point ) NEB movecs filename = h2o-neb.movecs neb: Calculating Initial Path Energy neb: running bead 1 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.423D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223979 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1194461 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9700001663 4.24D-05 2.53D-05 107.8 Total DFT energy = -75.970000166350 One electron energy = -122.916924169216 Coulomb energy = 45.236196477730 Exchange-Corr. energy = -7.577841303213 Nuclear repulsion energy = 9.288568828348 Numeric. integr. density = 10.000000327526 Total iterative time = 0.2s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.948511D-01 MO Center= -1.3D-14, 2.1D-01, -3.3D-12, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.671456 1 O s 1 -0.224790 1 O s 2 0.215455 1 O s Vector 3 Occ=2.000000D+00 E=-5.129177D-01 MO Center= -3.7D-28, 2.1D-01, 4.9D-12, r^2= 8.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.412963 1 O pz 9 0.335302 1 O pz 10 0.241411 2 H s 12 -0.241411 3 H s 11 0.197584 2 H s 13 -0.197584 3 H s Vector 4 Occ=2.000000D+00 E=-3.230206D-01 MO Center= -1.8D-14, -1.5D-01, -5.2D-13, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.482001 1 O py 6 -0.477555 1 O s 4 0.443360 1 O py Vector 5 Occ=2.000000D+00 E=-2.582112D-01 MO Center= 5.2D-14, -2.3D-02, 5.4D-29, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.625257 1 O px 3 0.528564 1 O px Vector 6 Occ=0.000000D+00 E= 1.044680D-01 MO Center= 5.5D-15, 6.3D-01, -1.0D-11, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.026926 1 O s 11 -0.837693 2 H s 13 -0.837693 3 H s 8 0.452267 1 O py 4 0.247673 1 O py Vector 7 Occ=0.000000D+00 E= 1.981542D-01 MO Center= 5.9D-28, 5.6D-01, 9.3D-12, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.127227 2 H s 13 -1.127227 3 H s 9 -0.745259 1 O pz 5 -0.360797 1 O pz Vector 8 Occ=0.000000D+00 E= 9.410724D-01 MO Center= -1.6D-29, 3.7D-01, -5.7D-13, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.960800 2 H s 12 -0.960800 3 H s 11 -0.751814 2 H s 13 0.751814 3 H s 9 -0.383098 1 O pz 5 -0.210132 1 O pz Vector 9 Occ=0.000000D+00 E= 1.022724D+00 MO Center= -2.9D-14, 5.6D-01, 6.8D-13, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.971363 2 H s 12 0.971363 3 H s 11 -0.523397 2 H s 13 -0.523397 3 H s 4 -0.317835 1 O py 8 -0.229769 1 O py Vector 10 Occ=0.000000D+00 E= 1.439716D+00 MO Center= -5.7D-15, -2.3D-02, -1.6D-29, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.025557 1 O px 7 -0.969639 1 O px Vector 11 Occ=0.000000D+00 E= 1.512897D+00 MO Center= 1.2D-15, -1.8D-01, 7.5D-13, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.184697 1 O py 4 -0.986805 1 O py 10 -0.308566 2 H s 12 -0.308566 3 H s 6 0.229752 1 O s Vector 12 Occ=0.000000D+00 E= 1.646335D+00 MO Center= -9.6D-29, -7.5D-02, -5.9D-13, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.463854 1 O pz 5 -1.038936 1 O pz 11 -0.540182 2 H s 13 0.540182 3 H s 10 -0.173690 2 H s 12 0.173690 3 H s Vector 13 Occ=0.000000D+00 E= 2.758522D+00 MO Center= 6.8D-15, 1.6D-01, -3.1D-13, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.026470 1 O s 2 -1.644416 1 O s 8 0.493835 1 O py 11 -0.376123 2 H s 13 -0.376123 3 H s 10 -0.288058 2 H s 12 -0.288058 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.043349 0.000000 -0.000000 0.051973 -0.000000 2 H 0.000000 1.040237 1.424977 0.000000 -0.025987 -0.037584 3 H 0.000000 1.040237 -1.424977 0.000000 -0.025987 0.037584 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 1 neb: final energy -75.970000166349976 neb: running bead 2 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.461D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223979 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1194461 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9724003288 8.27D-02 4.00D-02 108.5 2 -75.9729075723 2.57D-03 1.36D-03 108.7 3 -75.9729084355 1.14D-05 6.92D-06 108.9 Total DFT energy = -75.972908435476 One electron energy = -122.518985942903 Coulomb energy = 45.037618836317 Exchange-Corr. energy = -7.559914262876 Nuclear repulsion energy = 9.068372933986 Numeric. integr. density = 10.000000921951 Total iterative time = 1.0s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.858751D-01 MO Center= -2.5D-08, 1.3D-01, 2.6D-10, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.678131 1 O s 1 -0.225436 1 O s 2 0.215930 1 O s Vector 3 Occ=2.000000D+00 E=-5.026672D-01 MO Center= 3.9D-09, 1.4D-01, 2.6D-11, r^2= 8.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.410206 1 O pz 9 0.340847 1 O pz 10 0.236448 2 H s 12 -0.236448 3 H s 11 0.204443 2 H s 13 -0.204443 3 H s Vector 4 Occ=2.000000D+00 E=-3.252902D-01 MO Center= 4.8D-08, -2.1D-01, 3.8D-10, r^2= 6.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 -0.478324 1 O s 8 0.476787 1 O py 4 0.439875 1 O py Vector 5 Occ=2.000000D+00 E=-2.575754D-01 MO Center= 5.7D-10, -1.0D-01, 3.4D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.624382 1 O px 3 0.529489 1 O px Vector 6 Occ=0.000000D+00 E= 9.638420D-02 MO Center= 1.8D-09, 5.6D-01, -7.1D-10, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.988650 1 O s 11 -0.819632 2 H s 13 -0.819632 3 H s 8 0.463809 1 O py 4 0.258323 1 O py Vector 7 Occ=0.000000D+00 E= 1.881231D-01 MO Center= -4.7D-09, 4.8D-01, 5.5D-10, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.085872 2 H s 13 -1.085872 3 H s 9 -0.738177 1 O pz 5 -0.366768 1 O pz Vector 8 Occ=0.000000D+00 E= 9.258038D-01 MO Center= -1.1D-09, 3.4D-01, -1.7D-09, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.948998 2 H s 12 -0.948998 3 H s 11 -0.793128 2 H s 13 0.793128 3 H s 9 -0.312129 1 O pz 5 -0.210029 1 O pz Vector 9 Occ=0.000000D+00 E= 1.000193D+00 MO Center= -2.4D-09, 5.1D-01, 1.4D-09, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.953891 2 H s 12 0.953891 3 H s 11 -0.549492 2 H s 13 -0.549492 3 H s 4 -0.321142 1 O py 8 -0.187436 1 O py Vector 10 Occ=0.000000D+00 E= 1.439099D+00 MO Center= -7.0D-09, -1.0D-01, 3.4D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.025080 1 O px 7 -0.970203 1 O px Vector 11 Occ=0.000000D+00 E= 1.520736D+00 MO Center= 3.1D-08, -2.6D-01, 3.6D-10, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.179207 1 O py 4 -0.984871 1 O py 10 -0.316937 2 H s 12 -0.316937 3 H s 6 0.194009 1 O s Vector 12 Occ=0.000000D+00 E= 1.644862D+00 MO Center= 1.1D-08, -1.6D-01, 4.4D-10, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.444091 1 O pz 5 -1.036806 1 O pz 11 -0.499269 2 H s 13 0.499269 3 H s 10 -0.186994 2 H s 12 0.186994 3 H s Vector 13 Occ=0.000000D+00 E= 2.746414D+00 MO Center= -3.7D-09, 8.2D-02, 2.3D-10, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.979348 1 O s 2 -1.636136 1 O s 8 0.491569 1 O py 11 -0.357852 2 H s 13 -0.357852 3 H s 10 -0.285803 2 H s 12 -0.285803 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.193598 0.000000 -0.000000 0.025195 -0.000000 2 H -0.000000 0.928920 1.450466 0.000000 -0.012597 -0.018569 3 H -0.000000 0.928920 -1.450466 0.000000 -0.012597 0.018569 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 2 neb: final energy -75.972908435475958 neb: running bead 3 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.573D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223979 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1194461 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9739326434 1.53D-02 9.26D-03 109.4 2 -75.9739481401 3.05D-05 1.34D-05 109.6 Total DFT energy = -75.973948140147 One electron energy = -122.133826080339 Coulomb energy = 44.844682917494 Exchange-Corr. energy = -7.542635004674 Nuclear repulsion energy = 8.857830027371 Numeric. integr. density = 10.000001459619 Total iterative time = 0.6s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.773239D-01 MO Center= -2.1D-08, 4.6D-02, 5.2D-10, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.684475 1 O s 1 -0.226185 1 O s 2 0.216602 1 O s Vector 3 Occ=2.000000D+00 E=-4.929378D-01 MO Center= 7.8D-09, 6.3D-02, 7.1D-11, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.407678 1 O pz 9 0.345914 1 O pz 10 0.231605 2 H s 12 -0.231605 3 H s 11 0.211229 2 H s 13 -0.211229 3 H s Vector 4 Occ=2.000000D+00 E=-3.276320D-01 MO Center= 1.2D-07, -2.7D-01, 7.4D-10, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 -0.477859 1 O s 8 0.471720 1 O py 4 0.436457 1 O py Vector 5 Occ=2.000000D+00 E=-2.571320D-01 MO Center= -5.7D-08, -1.8D-01, 6.7D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623444 1 O px 3 0.530480 1 O px Vector 6 Occ=0.000000D+00 E= 8.820313D-02 MO Center= -2.4D-08, 4.8D-01, -1.4D-09, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.950338 1 O s 11 -0.801443 2 H s 13 -0.801443 3 H s 8 0.474132 1 O py 4 0.268645 1 O py Vector 7 Occ=0.000000D+00 E= 1.776759D-01 MO Center= -8.4D-09, 4.1D-01, 1.1D-09, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.045584 2 H s 13 -1.045584 3 H s 9 -0.730065 1 O pz 5 -0.372228 1 O pz Vector 8 Occ=0.000000D+00 E= 9.127248D-01 MO Center= -3.5D-09, 3.0D-01, -3.4D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.938541 2 H s 12 -0.938541 3 H s 11 -0.829364 2 H s 13 0.829364 3 H s 9 -0.246971 1 O pz 5 -0.208969 1 O pz Vector 9 Occ=0.000000D+00 E= 9.793174D-01 MO Center= 1.7D-08, 4.5D-01, 2.7D-09, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.938398 2 H s 12 0.938398 3 H s 11 -0.573418 2 H s 13 -0.573418 3 H s 4 -0.322370 1 O py Vector 10 Occ=0.000000D+00 E= 1.438418D+00 MO Center= 2.2D-09, -1.8D-01, 6.7D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024567 1 O px 7 -0.970806 1 O px Vector 11 Occ=0.000000D+00 E= 1.528000D+00 MO Center= 5.8D-08, -3.4D-01, 7.2D-10, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.172283 1 O py 4 -0.983524 1 O py 10 -0.322709 2 H s 12 -0.322709 3 H s 6 0.159431 1 O s Vector 12 Occ=0.000000D+00 E= 1.643325D+00 MO Center= 2.2D-08, -2.5D-01, 8.6D-10, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.423039 1 O pz 5 -1.034965 1 O pz 11 -0.460611 2 H s 13 0.460611 3 H s 10 -0.198084 2 H s 12 0.198084 3 H s Vector 13 Occ=0.000000D+00 E= 2.732705D+00 MO Center= -1.2D-08, 5.6D-03, 4.6D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.933373 1 O s 2 -1.627630 1 O s 8 0.487103 1 O py 11 -0.340731 2 H s 13 -0.340731 3 H s 10 -0.281813 2 H s 12 -0.281813 3 H s 4 -0.156153 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.343848 0.000000 0.000000 0.001765 -0.000000 2 H -0.000000 0.817604 1.475954 -0.000000 -0.000882 -0.002479 3 H -0.000000 0.817604 -1.475954 -0.000000 -0.000882 0.002479 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 3 neb: final energy -75.973948140147243 neb: running bead 4 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.575D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223979 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1194461 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9658311123 2.80D-01 1.79D-01 110.2 2 -75.9731629894 1.37D-01 6.72D-02 110.3 3 -75.9739471319 1.18D-02 5.64D-03 110.4 4 -75.9739647113 5.21D-05 3.24D-05 110.6 Total DFT energy = -75.973964711327 One electron energy = -122.093988454651 Coulomb energy = 44.826773816997 Exchange-Corr. energy = -7.540914208094 Nuclear repulsion energy = 8.834164134421 Numeric. integr. density = 10.000001589398 Total iterative time = 0.9s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.757091D-01 MO Center= -4.8D-08, -2.3D-02, 5.1D-10, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.685430 1 O s 1 -0.226369 1 O s 2 0.216776 1 O s Vector 3 Occ=2.000000D+00 E=-4.928318D-01 MO Center= 8.2D-09, -4.5D-03, 6.7D-11, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.407116 1 O pz 9 0.345937 1 O pz 10 0.231261 2 H s 12 -0.231261 3 H s 11 0.211197 2 H s 13 -0.211197 3 H s Vector 4 Occ=2.000000D+00 E=-3.265170D-01 MO Center= 9.6D-08, -3.4D-01, 7.1D-10, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 -0.475945 1 O s 8 0.472766 1 O py 4 0.436848 1 O py Vector 5 Occ=2.000000D+00 E=-2.567684D-01 MO Center= -6.6D-10, -2.5D-01, 6.5D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623425 1 O px 3 0.530500 1 O px Vector 6 Occ=0.000000D+00 E= 8.734711D-02 MO Center= 3.1D-09, 4.1D-01, -1.4D-09, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.947917 1 O s 11 -0.799968 2 H s 13 -0.799968 3 H s 8 0.473218 1 O py 4 0.268735 1 O py Vector 7 Occ=0.000000D+00 E= 1.768916D-01 MO Center= -8.8D-09, 3.4D-01, 1.1D-09, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.040605 2 H s 13 -1.040605 3 H s 9 -0.730177 1 O pz 5 -0.372727 1 O pz Vector 8 Occ=0.000000D+00 E= 9.139573D-01 MO Center= -3.7D-09, 2.3D-01, -3.7D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.938227 2 H s 12 -0.938227 3 H s 11 -0.829868 2 H s 13 0.829868 3 H s 9 -0.241141 1 O pz 5 -0.211979 1 O pz Vector 9 Occ=0.000000D+00 E= 9.744401D-01 MO Center= -5.0D-09, 3.8D-01, 2.9D-09, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.936962 2 H s 12 0.936962 3 H s 11 -0.576646 2 H s 13 -0.576646 3 H s 4 -0.317679 1 O py Vector 10 Occ=0.000000D+00 E= 1.438641D+00 MO Center= -8.7D-09, -2.5D-01, 6.5D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024557 1 O px 7 -0.970818 1 O px Vector 11 Occ=0.000000D+00 E= 1.527221D+00 MO Center= 6.1D-08, -4.1D-01, 7.0D-10, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.168381 1 O py 4 -0.984922 1 O py 10 -0.318111 2 H s 12 -0.318111 3 H s 6 0.156605 1 O s Vector 12 Occ=0.000000D+00 E= 1.644911D+00 MO Center= 2.4D-08, -3.1D-01, 8.3D-10, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.424682 1 O pz 5 -1.034593 1 O pz 11 -0.454858 2 H s 13 0.454858 3 H s 10 -0.203207 2 H s 12 0.203207 3 H s Vector 13 Occ=0.000000D+00 E= 2.730232D+00 MO Center= -6.5D-09, -6.3D-02, 4.5D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.927649 1 O s 2 -1.626837 1 O s 8 0.480712 1 O py 11 -0.340086 2 H s 13 -0.340086 3 H s 10 -0.277905 2 H s 12 -0.277905 3 H s 4 -0.155036 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.471352 0.000000 -0.000000 0.000545 -0.000000 2 H -0.000000 0.686277 1.485012 0.000000 -0.000273 0.000160 3 H -0.000000 0.686277 -1.485012 0.000000 -0.000273 -0.000160 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 4 neb: final energy -75.973964711327042 neb: running bead 5 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.573D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223979 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1194461 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9111800671 7.08D-01 4.74D-01 111.3 2 -75.9673751178 3.59D-01 1.74D-01 111.4 3 -75.9737428092 5.41D-02 2.47D-02 111.5 4 -75.9739431772 1.51D-03 7.96D-04 111.7 5 -75.9739434351 8.33D-06 3.47D-06 111.9 Total DFT energy = -75.973943435057 One electron energy = -122.095960647510 Coulomb energy = 44.830155468204 Exchange-Corr. energy = -7.541067686223 Nuclear repulsion energy = 8.832929430472 Numeric. integr. density = 10.000001706299 Total iterative time = 1.2s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.749163D-01 MO Center= -4.8D-08, -9.1D-02, 4.6D-10, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.685720 1 O s 1 -0.226473 1 O s 2 0.216873 1 O s Vector 3 Occ=2.000000D+00 E=-4.938678D-01 MO Center= 8.1D-09, -7.2D-02, 5.5D-11, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.406795 1 O pz 9 0.345391 1 O pz 10 0.231450 2 H s 12 -0.231450 3 H s 11 0.210327 2 H s 13 -0.210327 3 H s Vector 4 Occ=2.000000D+00 E=-3.249626D-01 MO Center= 9.6D-08, -4.1D-01, 6.4D-10, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 -0.473926 1 O s 8 0.474570 1 O py 4 0.437702 1 O py Vector 5 Occ=2.000000D+00 E=-2.563933D-01 MO Center= -7.1D-10, -3.2D-01, 5.9D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623526 1 O px 3 0.530393 1 O px Vector 6 Occ=0.000000D+00 E= 8.738362D-02 MO Center= 3.0D-09, 3.4D-01, -1.2D-09, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.949915 1 O s 11 -0.800530 2 H s 13 -0.800530 3 H s 8 0.470971 1 O py 4 0.267577 1 O py Vector 7 Occ=0.000000D+00 E= 1.773274D-01 MO Center= -8.8D-09, 2.7D-01, 1.0D-09, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.039948 2 H s 13 -1.039948 3 H s 9 -0.731359 1 O pz 5 -0.372631 1 O pz Vector 8 Occ=0.000000D+00 E= 9.168559D-01 MO Center= -3.7D-09, 1.6D-01, -3.7D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.939065 2 H s 12 -0.939065 3 H s 11 -0.826319 2 H s 13 0.826319 3 H s 9 -0.242177 1 O pz 5 -0.215603 1 O pz Vector 9 Occ=0.000000D+00 E= 9.713679D-01 MO Center= -5.3D-09, 3.1D-01, 3.0D-09, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.937098 2 H s 12 0.937098 3 H s 11 -0.577491 2 H s 13 -0.577491 3 H s 4 -0.312359 1 O py Vector 10 Occ=0.000000D+00 E= 1.438988D+00 MO Center= -8.8D-09, -3.2D-01, 5.9D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024612 1 O px 7 -0.970753 1 O px Vector 11 Occ=0.000000D+00 E= 1.525522D+00 MO Center= 6.1D-08, -4.7D-01, 6.3D-10, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.164912 1 O py 4 -0.986599 1 O py 10 -0.312382 2 H s 12 -0.312382 3 H s 6 0.157546 1 O s Vector 12 Occ=0.000000D+00 E= 1.646951D+00 MO Center= 2.4D-08, -3.8D-01, 7.5D-10, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.429264 1 O pz 5 -1.034368 1 O pz 11 -0.453005 2 H s 13 0.453005 3 H s 10 -0.207818 2 H s 12 0.207818 3 H s Vector 13 Occ=0.000000D+00 E= 2.729245D+00 MO Center= -6.1D-09, -1.3D-01, 4.1D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.926762 1 O s 2 -1.626992 1 O s 8 0.474216 1 O py 11 -0.341374 2 H s 13 -0.341374 3 H s 10 -0.274122 2 H s 12 -0.274122 3 H s 4 -0.152880 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.596014 0.000000 -0.000000 0.001860 -0.000000 2 H -0.000000 0.552449 1.492016 0.000000 -0.000930 0.001304 3 H -0.000000 0.552449 -1.492016 0.000000 -0.000930 -0.001304 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 5 neb: final energy -75.973943435056967 neb: running bead 6 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.591D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223979 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1194461 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.8187406012 1.05D+00 7.29D-01 112.5 2 -75.9314342146 7.43D-01 3.13D-01 112.6 3 -75.9640902932 4.12D-01 2.96D-01 112.7 4 -75.9708727066 1.16D-01 5.83D-02 112.8 5 -75.9714230903 7.35D-03 4.59D-03 112.9 6 -75.9714321113 4.12D-05 2.53D-05 113.2 Total DFT energy = -75.971432111296 One electron energy = -122.316841594006 Coulomb energy = 44.971082526167 Exchange-Corr. energy = -7.551464127968 Nuclear repulsion energy = 8.925791084511 Numeric. integr. density = 9.999998825031 Total iterative time = 1.1s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.694210D-01 MO Center= -5.8D-08, -1.1D-01, 6.2D-10, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.685568 1 O s 1 -0.227262 1 O s 2 0.217630 1 O s Vector 3 Occ=2.000000D+00 E=-5.103578D-01 MO Center= 8.4D-09, -9.6D-02, -9.3D-10, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.404619 1 O pz 9 0.337179 1 O pz 10 0.235529 2 H s 12 -0.235529 3 H s 11 0.197615 2 H s 13 -0.197615 3 H s Vector 4 Occ=2.000000D+00 E=-3.052440D-01 MO Center= 1.1D-07, -4.3D-01, -5.5D-11, r^2= 6.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.499325 1 O py 4 0.449822 1 O py 6 -0.447321 1 O s Vector 5 Occ=2.000000D+00 E=-2.519183D-01 MO Center= 1.3D-09, -3.2D-01, 4.1D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.625307 1 O px 3 0.528511 1 O px Vector 6 Occ=0.000000D+00 E= 9.104524D-02 MO Center= 6.0D-10, 2.7D-01, 1.0D-09, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.993290 1 O s 11 -0.814251 2 H s 13 -0.814251 3 H s 8 0.436114 1 O py 4 0.247293 1 O py Vector 7 Occ=0.000000D+00 E= 1.877869D-01 MO Center= -1.1D-08, 2.2D-01, 2.7D-10, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.055053 2 H s 13 -1.055053 3 H s 9 -0.748775 1 O pz 5 -0.367794 1 O pz Vector 8 Occ=0.000000D+00 E= 9.401631D-01 MO Center= -1.1D-08, 2.7D-01, 1.0D-09, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.942348 2 H s 12 0.942348 3 H s 11 -0.578051 2 H s 13 -0.578051 3 H s 4 -0.248080 1 O py 8 -0.178835 1 O py Vector 9 Occ=0.000000D+00 E= 9.629782D-01 MO Center= -2.4D-09, 8.2D-02, -1.8D-09, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.953906 2 H s 12 -0.953906 3 H s 11 -0.769176 2 H s 13 0.769176 3 H s 9 -0.281592 1 O pz 5 -0.264748 1 O pz Vector 10 Occ=0.000000D+00 E= 1.443685D+00 MO Center= -1.4D-08, -3.2D-01, 4.1D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.025584 1 O px 7 -0.969607 1 O px Vector 11 Occ=0.000000D+00 E= 1.504634D+00 MO Center= 6.9D-08, -4.4D-01, 5.5D-10, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.125074 1 O py 4 -1.004607 1 O py 10 -0.241649 2 H s 12 -0.241649 3 H s 6 0.178526 1 O s Vector 12 Occ=0.000000D+00 E= 1.675791D+00 MO Center= 2.7D-08, -4.0D-01, 4.6D-10, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.503630 1 O pz 5 -1.030789 1 O pz 11 -0.450673 2 H s 13 0.450673 3 H s 10 -0.265631 2 H s 12 0.265631 3 H s Vector 13 Occ=0.000000D+00 E= 2.724654D+00 MO Center= -2.5D-09, -1.6D-01, 3.0D-10, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.935840 1 O s 2 -1.631751 1 O s 8 0.399066 1 O py 11 -0.363486 2 H s 13 -0.363486 3 H s 10 -0.231967 2 H s 12 -0.231967 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.596266 0.000000 -0.000000 0.028132 -0.000000 2 H -0.000000 0.419302 1.557596 0.000000 -0.014066 0.005646 3 H -0.000000 0.419302 -1.557596 0.000000 -0.014066 -0.005646 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 6 neb: final energy -75.971432111295783 neb: running bead 7 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.591D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223979 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1194461 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.6804057752 1.36D+00 9.22D-01 113.7 2 -75.8782394761 1.05D+00 4.60D-01 113.8 3 -75.9422814122 6.71D-01 3.78D-01 113.9 4 -75.9600377489 2.41D-01 1.09D-01 114.0 5 -75.9631349126 1.76D-02 7.64D-03 114.1 6 -75.9631553298 2.11D-04 9.39D-05 114.4 Total DFT energy = -75.963155329782 One electron energy = -122.469372606940 Coulomb energy = 45.091612911438 Exchange-Corr. energy = -7.558249935683 Nuclear repulsion energy = 8.972854301404 Numeric. integr. density = 9.999999688723 Total iterative time = 1.0s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.584293D-01 MO Center= -7.1D-08, -1.1D-01, 2.8D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.686419 1 O s 1 -0.228380 1 O s 2 0.218721 1 O s Vector 3 Occ=2.000000D+00 E=-5.254228D-01 MO Center= 8.9D-09, -1.1D-01, -9.2D-11, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.401660 1 O pz 9 0.330791 1 O pz 10 0.237503 2 H s 12 -0.237503 3 H s 11 0.186235 2 H s 13 -0.186235 3 H s Vector 4 Occ=2.000000D+00 E=-2.809401D-01 MO Center= 1.3D-07, -4.2D-01, 2.1D-10, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.531083 1 O py 4 0.464970 1 O py 6 -0.403778 1 O s Vector 5 Occ=2.000000D+00 E=-2.452825D-01 MO Center= 5.4D-09, -3.0D-01, 2.1D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.627496 1 O px 3 0.526193 1 O px Vector 6 Occ=0.000000D+00 E= 9.010641D-02 MO Center= -4.8D-09, 2.0D-01, -9.9D-10, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.034120 1 O s 11 -0.819049 2 H s 13 -0.819049 3 H s 8 0.385299 1 O py 4 0.220155 1 O py Vector 7 Occ=0.000000D+00 E= 1.970899D-01 MO Center= -1.4D-08, 1.8D-01, 1.1D-09, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.065719 2 H s 13 -1.065719 3 H s 9 -0.766394 1 O pz 5 -0.361653 1 O pz Vector 8 Occ=0.000000D+00 E= 8.893413D-01 MO Center= -2.1D-08, 2.2D-01, -1.6D-09, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.935306 2 H s 12 0.935306 3 H s 11 -0.594670 2 H s 13 -0.594670 3 H s 8 -0.182575 1 O py 4 -0.174236 1 O py Vector 9 Occ=0.000000D+00 E= 1.025879D+00 MO Center= -1.4D-09, 1.9D-02, 1.2D-09, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.963137 2 H s 12 -0.963137 3 H s 11 -0.717562 2 H s 13 0.717562 3 H s 5 -0.341211 1 O pz 9 -0.285113 1 O pz Vector 10 Occ=0.000000D+00 E= 1.450205D+00 MO Center= -2.0D-08, -3.0D-01, 2.1D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.026776 1 O px 7 -0.968192 1 O px Vector 11 Occ=0.000000D+00 E= 1.487846D+00 MO Center= 7.8D-08, -3.9D-01, 2.1D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.073659 1 O py 4 1.019127 1 O py 6 -0.178356 1 O s 10 0.164076 2 H s 12 0.164076 3 H s Vector 12 Occ=0.000000D+00 E= 1.726559D+00 MO Center= 3.2D-08, -4.1D-01, 2.2D-10, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.612314 1 O pz 5 -1.019032 1 O pz 11 -0.434561 2 H s 13 0.434561 3 H s 10 -0.365619 2 H s 12 0.365619 3 H s Vector 13 Occ=0.000000D+00 E= 2.716155D+00 MO Center= 3.6D-09, -1.7D-01, 2.2D-10, r^2= 7.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.927444 1 O s 2 -1.632199 1 O s 11 -0.381573 2 H s 13 -0.381573 3 H s 8 0.305713 1 O py 10 -0.182702 2 H s 12 -0.182702 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.560973 0.000000 -0.000000 0.050381 -0.000000 2 H -0.000000 0.286349 1.639912 0.000000 -0.025191 0.012673 3 H -0.000000 0.286349 -1.639912 0.000000 -0.025191 -0.012673 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 7 neb: final energy -75.963155329781884 neb: running bead 8 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.635D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223979 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1194461 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.6253426649 1.43D+00 9.06D-01 114.8 2 -75.8570677536 1.03D+00 4.32D-01 114.9 3 -75.9260365064 7.19D-01 3.74D-01 115.0 4 -75.9450424979 2.48D-01 1.03D-01 115.1 5 -75.9482209075 2.23D-02 1.11D-02 115.2 6 -75.9482493576 1.80D-04 8.62D-05 115.5 Total DFT energy = -75.948249357616 One electron energy = -122.838619175509 Coulomb energy = 45.329139757980 Exchange-Corr. energy = -7.573319727817 Nuclear repulsion energy = 9.134549787730 Numeric. integr. density = 9.999999775947 Total iterative time = 0.9s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.481405D-01 MO Center= -9.4D-08, -8.2D-02, 1.3D-10, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.683898 1 O s 1 -0.229422 1 O s 2 0.219763 1 O s Vector 3 Occ=2.000000D+00 E=-5.439695D-01 MO Center= 9.8D-09, -9.2D-02, -5.1D-11, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.400954 1 O pz 9 0.324664 1 O pz 10 0.239881 2 H s 12 -0.239881 3 H s 11 0.172353 2 H s 13 -0.172353 3 H s Vector 4 Occ=2.000000D+00 E=-2.553417D-01 MO Center= 1.6D-07, -3.5D-01, 1.2D-10, r^2= 5.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.572177 1 O py 4 0.485146 1 O py 6 -0.328034 1 O s Vector 5 Occ=2.000000D+00 E=-2.377695D-01 MO Center= 2.0D-08, -2.3D-01, 7.8D-11, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.630583 1 O px 3 0.522913 1 O px Vector 6 Occ=0.000000D+00 E= 9.227227D-02 MO Center= -1.5D-08, 1.4D-01, -1.5D-09, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.100264 1 O s 11 -0.827618 2 H s 13 -0.827618 3 H s 8 0.303072 1 O py 4 0.173364 1 O py Vector 7 Occ=0.000000D+00 E= 2.105035D-01 MO Center= -1.8D-08, 1.4D-01, 1.5D-09, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.098212 2 H s 13 -1.098212 3 H s 9 -0.786065 1 O pz 5 -0.349390 1 O pz Vector 8 Occ=0.000000D+00 E= 8.407774D-01 MO Center= -3.5D-08, 1.8D-01, -4.2D-10, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.925152 2 H s 12 0.925152 3 H s 11 -0.608135 2 H s 13 -0.608135 3 H s 8 -0.167860 1 O py Vector 9 Occ=0.000000D+00 E= 1.117872D+00 MO Center= 1.4D-10, -1.0D-02, 2.3D-10, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.966071 2 H s 12 -0.966071 3 H s 11 -0.658917 2 H s 13 0.658917 3 H s 5 -0.449658 1 O pz 9 -0.275337 1 O pz Vector 10 Occ=0.000000D+00 E= 1.458242D+00 MO Center= -3.1D-08, -2.3D-01, 7.8D-11, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.028450 1 O px 7 -0.966184 1 O px Vector 11 Occ=0.000000D+00 E= 1.476346D+00 MO Center= 9.5D-08, -2.9D-01, 1.5D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.027529 1 O py 8 -1.023071 1 O py 6 -0.163047 1 O s Vector 12 Occ=0.000000D+00 E= 1.807302D+00 MO Center= 4.1D-08, -3.6D-01, 9.4D-12, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.786843 1 O pz 5 -0.991335 1 O pz 10 -0.511752 2 H s 12 0.511752 3 H s 11 -0.437837 2 H s 13 0.437837 3 H s Vector 13 Occ=0.000000D+00 E= 2.718215D+00 MO Center= 1.2D-08, -1.4D-01, 1.5D-10, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.935600 1 O s 2 -1.633874 1 O s 11 -0.405598 2 H s 13 -0.405598 3 H s 8 0.208881 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.433397 0.000000 -0.000000 0.068908 -0.000000 2 H -0.000000 0.191639 1.698567 0.000000 -0.034454 0.006066 3 H -0.000000 0.191639 -1.698567 0.000000 -0.034454 -0.006066 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 8 neb: final energy -75.948249357616021 neb: running bead 9 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.669D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223979 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1194461 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.6965649404 1.21D+00 7.64D-01 115.8 2 -75.8701007312 7.77D-01 3.60D-01 115.9 3 -75.9197177076 5.32D-01 2.98D-01 116.0 4 -75.9302120026 1.90D-01 9.50D-02 116.0 5 -75.9316228931 1.21D-02 6.26D-03 116.1 6 -75.9316481055 6.18D-05 3.05D-05 116.4 Total DFT energy = -75.931648105539 One electron energy = -123.113595998270 Coulomb energy = 45.516798652826 Exchange-Corr. energy = -7.583024827504 Nuclear repulsion energy = 9.248174067407 Numeric. integr. density = 10.000001776029 Total iterative time = 0.8s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.348228D-01 MO Center= -1.2D-07, -4.2D-02, -4.7D-11, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.682858 1 O s 1 -0.230744 1 O s 2 0.221041 1 O s Vector 3 Occ=2.000000D+00 E=-5.564347D-01 MO Center= 1.1D-08, -5.5D-02, 3.1D-11, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.400435 1 O pz 9 0.323814 1 O pz 10 0.239115 2 H s 12 -0.239115 3 H s 11 0.161627 2 H s 13 -0.161627 3 H s Vector 4 Occ=2.000000D+00 E=-2.358489D-01 MO Center= 1.9D-07, -2.3D-01, -3.7D-12, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.610797 1 O py 4 0.504948 1 O py 6 -0.211367 1 O s Vector 5 Occ=2.000000D+00 E=-2.306012D-01 MO Center= 5.0D-08, -1.4D-01, -1.1D-11, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.633362 1 O px 3 0.519950 1 O px Vector 6 Occ=0.000000D+00 E= 9.280969D-02 MO Center= -3.2D-08, 9.1D-02, 1.9D-10, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.154954 1 O s 11 -0.828230 2 H s 13 -0.828230 3 H s 8 0.190946 1 O py 10 -0.165907 2 H s 12 -0.165907 3 H s Vector 7 Occ=0.000000D+00 E= 2.201783D-01 MO Center= -2.3D-08, 9.9D-02, -2.4D-10, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.121713 2 H s 13 -1.121713 3 H s 9 -0.801946 1 O pz 5 -0.338143 1 O pz Vector 8 Occ=0.000000D+00 E= 8.006642D-01 MO Center= -5.1D-08, 1.2D-01, 1.5D-10, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.910465 2 H s 12 0.910465 3 H s 11 -0.630137 2 H s 13 -0.630137 3 H s Vector 9 Occ=0.000000D+00 E= 1.202721D+00 MO Center= 5.6D-10, -7.4D-03, -1.0D-10, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.940567 2 H s 12 -0.940567 3 H s 11 -0.628379 2 H s 13 0.628379 3 H s 5 -0.566440 1 O pz 9 -0.192323 1 O pz Vector 10 Occ=0.000000D+00 E= 1.465751D+00 MO Center= -4.2D-08, -1.4D-01, -1.1D-11, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.029951 1 O px 7 -0.964365 1 O px Vector 11 Occ=0.000000D+00 E= 1.471831D+00 MO Center= 1.1D-07, -1.8D-01, -9.4D-12, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.030363 1 O py 8 -0.984362 1 O py Vector 12 Occ=0.000000D+00 E= 1.920711D+00 MO Center= 5.4D-08, -2.5D-01, 1.6D-11, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.980736 1 O pz 5 -0.945866 1 O pz 10 -0.685793 2 H s 12 0.685793 3 H s 11 -0.438008 2 H s 13 0.438008 3 H s Vector 13 Occ=0.000000D+00 E= 2.722368D+00 MO Center= 2.1D-08, -9.0D-02, -3.0D-11, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.936911 1 O s 2 -1.633389 1 O s 11 -0.422415 2 H s 13 -0.422415 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.259679 -0.000000 -0.000000 0.057028 -0.000000 2 H -0.000000 0.116051 1.745391 0.000000 -0.028514 -0.001080 3 H -0.000000 0.116051 -1.745391 0.000000 -0.028514 0.001080 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 9 neb: final energy -75.931648105539423 neb: running bead 10 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.683D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223979 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1194461 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.7808010309 9.84D-01 6.41D-01 116.7 2 -75.8883958532 8.53D-01 4.60D-01 116.8 3 -75.9120072241 5.31D-01 3.45D-01 116.9 4 -75.9214423547 6.44D-02 3.17D-02 117.0 5 -75.9216320759 5.93D-04 5.06D-04 117.2 6 -75.9216320858 2.56D-05 1.28D-05 117.3 Total DFT energy = -75.921632085822 One electron energy = -123.276498788305 Coulomb energy = 45.624089589695 Exchange-Corr. energy = -7.588271446651 Nuclear repulsion energy = 9.319048559440 Numeric. integr. density = 10.000000796918 Total iterative time = 0.7s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.266104D-01 MO Center= -1.4D-07, -1.2D-02, -1.6D-10, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.682582 1 O s 1 -0.231705 1 O s 2 0.222024 1 O s Vector 3 Occ=2.000000D+00 E=-5.629312D-01 MO Center= 1.2D-08, -1.8D-02, 9.4D-11, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.400639 1 O pz 9 0.325230 1 O pz 10 0.237711 2 H s 12 -0.237711 3 H s 11 0.155237 2 H s 13 -0.155237 3 H s Vector 4 Occ=2.000000D+00 E=-2.275218D-01 MO Center= 1.9D-07, -8.2D-02, -5.3D-11, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.632276 1 O py 4 0.516603 1 O py Vector 5 Occ=2.000000D+00 E=-2.270225D-01 MO Center= 8.3D-08, -4.6D-02, -5.6D-11, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.634856 1 O px 3 0.518353 1 O px Vector 6 Occ=0.000000D+00 E= 9.408772D-02 MO Center= -4.3D-08, 3.2D-02, 6.3D-10, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.186423 1 O s 11 -0.827961 2 H s 13 -0.827961 3 H s 10 -0.176556 2 H s 12 -0.176556 3 H s Vector 7 Occ=0.000000D+00 E= 2.253669D-01 MO Center= -2.5D-08, 3.6D-02, -7.6D-10, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.135466 2 H s 13 -1.135466 3 H s 9 -0.810643 1 O pz 5 -0.331357 1 O pz Vector 8 Occ=0.000000D+00 E= 7.817085D-01 MO Center= -6.0D-08, 4.5D-02, 4.8D-10, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.901862 2 H s 12 0.901862 3 H s 11 -0.642984 2 H s 13 -0.642984 3 H s Vector 9 Occ=0.000000D+00 E= 1.251226D+00 MO Center= 5.7D-10, -2.3D-03, -3.0D-10, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.911802 2 H s 12 -0.911802 3 H s 5 -0.637280 1 O pz 11 -0.618155 2 H s 13 0.618155 3 H s Vector 10 Occ=0.000000D+00 E= 1.469620D+00 MO Center= -4.8D-08, -4.6D-02, -5.6D-11, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.030756 1 O px 7 -0.963382 1 O px Vector 11 Occ=0.000000D+00 E= 1.470284D+00 MO Center= 1.2D-07, -5.9D-02, -5.5D-11, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.030837 1 O py 8 -0.965589 1 O py Vector 12 Occ=0.000000D+00 E= 2.010236D+00 MO Center= 6.2D-08, -9.2D-02, 2.4D-11, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 2.110368 1 O pz 5 -0.910225 1 O pz 10 -0.800960 2 H s 12 0.800960 3 H s 11 -0.443578 2 H s 13 0.443578 3 H s Vector 13 Occ=0.000000D+00 E= 2.726254D+00 MO Center= 2.6D-08, -3.1D-02, -1.1D-10, r^2= 8.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.939439 1 O s 2 -1.633217 1 O s 11 -0.431849 2 H s 13 -0.431849 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.086689 -0.000000 -0.000000 0.021790 -0.000000 2 H -0.000000 0.039158 1.766225 0.000000 -0.010895 -0.007464 3 H -0.000000 0.039158 -1.766225 0.000000 -0.010895 0.007464 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 10 neb: final energy -75.921632085821827 neb: running bead 11 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.675D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223979 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1194461 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9154230616 1.95D-01 1.44D-01 117.6 2 -75.9215660178 3.79D-02 2.63D-02 117.7 3 -75.9216034683 3.97D-04 2.73D-04 117.8 Total DFT energy = -75.921603468348 One electron energy = -123.277091404288 Coulomb energy = 45.624465914031 Exchange-Corr. energy = -7.588286753322 Nuclear repulsion energy = 9.319308775231 Numeric. integr. density = 10.000000810266 Total iterative time = 0.4s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.265826D-01 MO Center= -1.4D-07, 1.2D-02, -1.6D-10, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.682557 1 O s 1 -0.231704 1 O s 2 0.222019 1 O s Vector 3 Occ=2.000000D+00 E=-5.629499D-01 MO Center= 1.2D-08, 1.8D-02, 9.5D-11, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.400644 1 O pz 9 0.325257 1 O pz 10 0.237691 2 H s 12 -0.237691 3 H s 11 0.155212 2 H s 13 -0.155212 3 H s Vector 4 Occ=2.000000D+00 E=-2.275023D-01 MO Center= 1.9D-07, 8.1D-02, -6.9D-11, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.632338 1 O py 4 0.516656 1 O py Vector 5 Occ=2.000000D+00 E=-2.270103D-01 MO Center= 7.8D-08, 4.5D-02, -6.5D-11, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.634865 1 O px 3 0.518343 1 O px Vector 6 Occ=0.000000D+00 E= 9.409844D-02 MO Center= -4.4D-08, -3.1D-02, 6.4D-10, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.186557 1 O s 11 -0.827970 2 H s 13 -0.827970 3 H s 10 -0.176581 2 H s 12 -0.176581 3 H s Vector 7 Occ=0.000000D+00 E= 2.253836D-01 MO Center= -2.5D-08, -3.5D-02, -7.6D-10, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.135514 2 H s 13 -1.135514 3 H s 9 -0.810666 1 O pz 5 -0.331332 1 O pz Vector 8 Occ=0.000000D+00 E= 7.816624D-01 MO Center= -6.3D-08, -4.4D-02, 5.0D-10, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.901840 2 H s 12 0.901840 3 H s 11 -0.643012 2 H s 13 -0.643012 3 H s Vector 9 Occ=0.000000D+00 E= 1.251374D+00 MO Center= 5.6D-10, 2.3D-03, -3.0D-10, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.911711 2 H s 12 -0.911711 3 H s 5 -0.637483 1 O pz 11 -0.618126 2 H s 13 0.618126 3 H s Vector 10 Occ=0.000000D+00 E= 1.469634D+00 MO Center= -4.6D-08, 4.5D-02, -6.5D-11, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.030760 1 O px 7 -0.963376 1 O px Vector 11 Occ=0.000000D+00 E= 1.470283D+00 MO Center= 1.2D-07, 5.8D-02, -6.7D-11, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.030833 1 O py 8 -0.965545 1 O py Vector 12 Occ=0.000000D+00 E= 2.010523D+00 MO Center= 6.2D-08, 9.1D-02, 7.7D-12, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 2.110771 1 O pz 5 -0.910114 1 O pz 10 -0.801310 2 H s 12 0.801310 3 H s 11 -0.443612 2 H s 13 0.443612 3 H s Vector 13 Occ=0.000000D+00 E= 2.726273D+00 MO Center= 2.6D-08, 3.0D-02, -1.2D-10, r^2= 8.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.939453 1 O s 2 -1.633219 1 O s 11 -0.431880 2 H s 13 -0.431880 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 0.085720 -0.000000 -0.000000 -0.021488 -0.000000 2 H -0.000000 -0.038779 1.766268 0.000000 0.010744 -0.007488 3 H -0.000000 -0.038779 -1.766268 0.000000 0.010744 0.007488 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 11 neb: final energy -75.921603468347683 neb: running bead 12 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.581D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223979 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1194461 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9254141411 1.95D-01 1.41D-01 118.5 2 -75.9313958846 5.96D-02 2.66D-02 118.5 3 -75.9315424146 8.40D-04 5.95D-04 118.7 4 -75.9315425907 2.31D-06 1.16D-06 118.9 Total DFT energy = -75.931542590738 One electron energy = -123.114627522691 Coulomb energy = 45.517668758993 Exchange-Corr. energy = -7.583055710985 Nuclear repulsion energy = 9.248471883946 Numeric. integr. density = 10.000001770834 Total iterative time = 0.9s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.347134D-01 MO Center= -8.3D-08, 4.1D-02, -8.2D-11, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.682862 1 O s 1 -0.230754 1 O s 2 0.221051 1 O s Vector 3 Occ=2.000000D+00 E=-5.564801D-01 MO Center= 7.5D-09, 5.5D-02, 1.7D-10, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.400430 1 O pz 9 0.323831 1 O pz 10 0.239096 2 H s 12 -0.239096 3 H s 11 0.161570 2 H s 13 -0.161570 3 H s Vector 4 Occ=2.000000D+00 E=-2.357359D-01 MO Center= 1.3D-07, 2.3D-01, -2.5D-11, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.611032 1 O py 4 0.505066 1 O py 6 0.210402 1 O s Vector 5 Occ=2.000000D+00 E=-2.305491D-01 MO Center= 3.4D-08, 1.4D-01, -3.9D-11, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.633375 1 O px 3 0.519937 1 O px Vector 6 Occ=0.000000D+00 E= 9.279564D-02 MO Center= -2.2D-08, -9.1D-02, -1.4D-10, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.155217 1 O s 11 -0.828187 2 H s 13 -0.828187 3 H s 8 -0.190049 1 O py 10 -0.166045 2 H s 12 -0.166045 3 H s Vector 7 Occ=0.000000D+00 E= 2.202253D-01 MO Center= -1.6D-08, -9.9D-02, -6.4D-11, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.121800 2 H s 13 -1.121800 3 H s 9 -0.802038 1 O pz 5 -0.338082 1 O pz Vector 8 Occ=0.000000D+00 E= 8.004332D-01 MO Center= -3.5D-08, -1.2D-01, 1.7D-10, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.910357 2 H s 12 0.910357 3 H s 11 -0.630333 2 H s 13 -0.630333 3 H s Vector 9 Occ=0.000000D+00 E= 1.203167D+00 MO Center= 3.8D-10, 7.4D-03, -4.3D-11, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.940293 2 H s 12 -0.940293 3 H s 11 -0.628281 2 H s 13 0.628281 3 H s 5 -0.567145 1 O pz 9 -0.191553 1 O pz Vector 10 Occ=0.000000D+00 E= 1.465803D+00 MO Center= -2.9D-08, 1.4D-01, -3.9D-11, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.029958 1 O px 7 -0.964356 1 O px Vector 11 Occ=0.000000D+00 E= 1.471821D+00 MO Center= 7.7D-08, 1.7D-01, -4.5D-11, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.030373 1 O py 8 -0.984145 1 O py Vector 12 Occ=0.000000D+00 E= 1.921581D+00 MO Center= 3.7D-08, 2.5D-01, -2.9D-11, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.981931 1 O pz 5 -0.945548 1 O pz 10 -0.686921 2 H s 12 0.686921 3 H s 11 -0.437970 2 H s 13 0.437970 3 H s Vector 13 Occ=0.000000D+00 E= 2.722386D+00 MO Center= 1.4D-08, 9.0D-02, -4.8D-11, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.936858 1 O s 2 -1.633374 1 O s 11 -0.422483 2 H s 13 -0.422483 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 0.258367 -0.000000 -0.000000 -0.056820 0.000000 2 H -0.000000 -0.115497 1.745720 0.000000 0.028410 -0.001088 3 H -0.000000 -0.115497 -1.745720 0.000000 0.028410 0.001088 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 12 neb: final energy -75.931542590737763 neb: running bead 13 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.423D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223979 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1194461 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9423154631 1.93D-01 1.35D-01 119.5 2 -75.9477733578 7.49D-02 3.60D-02 119.6 3 -75.9480296807 1.00D-03 7.19D-04 119.8 4 -75.9480299183 2.78D-06 1.55D-06 120.0 Total DFT energy = -75.948029918328 One electron energy = -122.841393833327 Coulomb energy = 45.331240312528 Exchange-Corr. energy = -7.573413247088 Nuclear repulsion energy = 9.135536849559 Numeric. integr. density = 9.999999744869 Total iterative time = 0.9s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.479494D-01 MO Center= 1.2D-08, 8.2D-02, 1.2D-10, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.683888 1 O s 1 -0.229438 1 O s 2 0.219777 1 O s Vector 3 Occ=2.000000D+00 E=-5.441403D-01 MO Center= -1.2D-09, 9.1D-02, -2.1D-10, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.400941 1 O pz 9 0.324648 1 O pz 10 0.239860 2 H s 12 -0.239860 3 H s 11 0.172214 2 H s 13 -0.172214 3 H s Vector 4 Occ=2.000000D+00 E=-2.550288D-01 MO Center= -2.0D-08, 3.5D-01, -3.8D-11, r^2= 5.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.572706 1 O py 4 0.485393 1 O py 6 0.326850 1 O s Vector 5 Occ=2.000000D+00 E=-2.376646D-01 MO Center= -2.5D-09, 2.3D-01, 3.1D-11, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.630619 1 O px 3 0.522875 1 O px Vector 6 Occ=0.000000D+00 E= 9.223879D-02 MO Center= 2.0D-09, -1.4D-01, 1.7D-10, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.100915 1 O s 11 -0.827585 2 H s 13 -0.827585 3 H s 8 -0.301860 1 O py 4 -0.172701 1 O py Vector 7 Occ=0.000000D+00 E= 2.106258D-01 MO Center= 2.3D-09, -1.4D-01, 1.4D-10, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.098454 2 H s 13 -1.098454 3 H s 9 -0.786287 1 O pz 5 -0.349254 1 O pz Vector 8 Occ=0.000000D+00 E= 8.401189D-01 MO Center= 4.5D-09, -1.8D-01, -2.0D-10, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.924929 2 H s 12 0.924929 3 H s 11 -0.608508 2 H s 13 -0.608508 3 H s 8 0.167269 1 O py Vector 9 Occ=0.000000D+00 E= 1.118974D+00 MO Center= -1.8D-11, 1.0D-02, 5.2D-11, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.965858 2 H s 12 -0.965858 3 H s 11 -0.658445 2 H s 13 0.658445 3 H s 5 -0.451190 1 O pz 9 -0.274414 1 O pz Vector 10 Occ=0.000000D+00 E= 1.458347D+00 MO Center= 3.9D-09, 2.3D-01, 3.1D-11, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.028469 1 O px 7 -0.966161 1 O px Vector 11 Occ=0.000000D+00 E= 1.476255D+00 MO Center= -1.2D-08, 2.9D-01, 3.2D-11, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.027597 1 O py 8 -1.022461 1 O py 6 0.162572 1 O s Vector 12 Occ=0.000000D+00 E= 1.808636D+00 MO Center= -5.2D-09, 3.6D-01, 1.2D-11, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.789220 1 O pz 5 -0.990841 1 O pz 10 -0.513967 2 H s 12 0.513967 3 H s 11 -0.437686 2 H s 13 0.437686 3 H s Vector 13 Occ=0.000000D+00 E= 2.718206D+00 MO Center= -1.5D-09, 1.4D-01, 4.8D-11, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.935503 1 O s 2 -1.633852 1 O s 11 -0.405804 2 H s 13 -0.405804 3 H s 8 -0.207607 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -0.000000 0.431314 0.000000 0.000000 -0.068937 -0.000000 2 H 0.000000 -0.190691 1.699432 -0.000000 0.034468 0.006044 3 H 0.000000 -0.190691 -1.699432 -0.000000 0.034468 -0.006044 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 13 neb: final energy -75.948029918327819 neb: running bead 14 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.480D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223979 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1194461 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9590006530 1.73D-01 1.10D-01 120.4 2 -75.9626517718 8.38D-02 4.17D-02 120.5 3 -75.9629493815 7.25D-04 4.90D-04 120.6 4 -75.9629494882 1.70D-06 9.39D-07 120.9 Total DFT energy = -75.962949488215 One electron energy = -122.474249528180 Coulomb energy = 45.094871385465 Exchange-Corr. energy = -7.558453145915 Nuclear repulsion energy = 8.974881800415 Numeric. integr. density = 9.999999782737 Total iterative time = 0.7s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.582628D-01 MO Center= 3.6D-08, 1.1D-01, 4.2D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.686386 1 O s 1 -0.228396 1 O s 2 0.218739 1 O s Vector 3 Occ=2.000000D+00 E=-5.257365D-01 MO Center= -4.5D-09, 1.1D-01, -8.0D-10, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.401641 1 O pz 9 0.330689 1 O pz 10 0.237532 2 H s 12 -0.237532 3 H s 11 0.186001 2 H s 13 -0.186001 3 H s Vector 4 Occ=2.000000D+00 E=-2.804921D-01 MO Center= -6.6D-08, 4.2D-01, -2.1D-10, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.531714 1 O py 4 0.465260 1 O py 6 0.402850 1 O s Vector 5 Occ=2.000000D+00 E=-2.451643D-01 MO Center= -2.8D-09, 3.0D-01, 1.6D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.627541 1 O px 3 0.526145 1 O px Vector 6 Occ=0.000000D+00 E= 9.011440D-02 MO Center= 2.5D-09, -1.9D-01, 1.4D-09, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.035073 1 O s 11 -0.819171 2 H s 13 -0.819171 3 H s 8 -0.384194 1 O py 4 -0.219553 1 O py Vector 7 Occ=0.000000D+00 E= 1.973012D-01 MO Center= 7.0D-09, -1.8D-01, -2.6D-10, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.066152 2 H s 13 -1.066152 3 H s 9 -0.766727 1 O pz 5 -0.361482 1 O pz Vector 8 Occ=0.000000D+00 E= 8.884649D-01 MO Center= 1.1D-08, -2.2D-01, -6.4D-12, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.935164 2 H s 12 0.935164 3 H s 11 -0.594920 2 H s 13 -0.594920 3 H s 8 0.182559 1 O py 4 0.172952 1 O py Vector 9 Occ=0.000000D+00 E= 1.027238D+00 MO Center= 6.7D-10, -1.8D-02, -5.2D-10, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.963292 2 H s 12 -0.963292 3 H s 11 -0.716528 2 H s 13 0.716528 3 H s 5 -0.342806 1 O pz 9 -0.285211 1 O pz Vector 10 Occ=0.000000D+00 E= 1.450328D+00 MO Center= 1.0D-08, 3.0D-01, 1.6D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.026800 1 O px 7 -0.968163 1 O px Vector 11 Occ=0.000000D+00 E= 1.487581D+00 MO Center= -4.0D-08, 3.9D-01, 1.7D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.072749 1 O py 4 1.019332 1 O py 6 0.178301 1 O s 10 -0.162729 2 H s 12 -0.162729 3 H s Vector 12 Occ=0.000000D+00 E= 1.727671D+00 MO Center= -1.6D-08, 4.1D-01, 2.1D-10, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.614765 1 O pz 5 -1.018722 1 O pz 11 -0.434480 2 H s 13 0.434480 3 H s 10 -0.367716 2 H s 12 0.367716 3 H s Vector 13 Occ=0.000000D+00 E= 2.716096D+00 MO Center= -1.9D-09, 1.7D-01, 1.4D-10, r^2= 7.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.927483 1 O s 2 -1.632224 1 O s 11 -0.381959 2 H s 13 -0.381959 3 H s 8 -0.304036 1 O py 10 -0.181869 2 H s 12 -0.181869 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -0.000000 0.559354 0.000000 0.000000 -0.050835 -0.000000 2 H 0.000000 -0.284520 1.641149 -0.000000 0.025417 0.012661 3 H 0.000000 -0.284520 -1.641149 -0.000000 0.025417 -0.012661 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 14 neb: final energy -75.962949488214548 neb: running bead 15 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.435D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223979 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1194461 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9696274943 1.27D-01 8.17D-02 121.5 2 -75.9713481974 5.21D-03 2.55D-03 121.6 3 -75.9713504942 1.84D-05 1.27D-05 121.9 Total DFT energy = -75.971350494212 One electron energy = -122.319147703265 Coulomb energy = 44.972838500680 Exchange-Corr. energy = -7.551573987985 Nuclear repulsion energy = 8.926532696358 Numeric. integr. density = 9.999998758545 Total iterative time = 0.9s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.692721D-01 MO Center= -2.2D-08, 1.1D-01, 4.5D-10, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.685587 1 O s 1 -0.227279 1 O s 2 0.217647 1 O s Vector 3 Occ=2.000000D+00 E=-5.106019D-01 MO Center= 3.2D-09, 9.7D-02, -1.1D-10, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.404573 1 O pz 9 0.337063 1 O pz 10 0.235573 2 H s 12 -0.235573 3 H s 11 0.197427 2 H s 13 -0.197427 3 H s Vector 4 Occ=2.000000D+00 E=-3.048865D-01 MO Center= 4.2D-08, 4.3D-01, 4.1D-10, r^2= 6.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.499775 1 O py 4 0.450033 1 O py 6 0.446765 1 O s Vector 5 Occ=2.000000D+00 E=-2.518281D-01 MO Center= 5.0D-10, 3.2D-01, 4.1D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.625336 1 O px 3 0.528480 1 O px Vector 6 Occ=0.000000D+00 E= 9.105491D-02 MO Center= 2.0D-10, -2.7D-01, -1.3D-09, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.993905 1 O s 11 -0.814377 2 H s 13 -0.814377 3 H s 8 -0.435455 1 O py 4 -0.246938 1 O py Vector 7 Occ=0.000000D+00 E= 1.879297D-01 MO Center= -4.1D-09, -2.2D-01, 1.4D-09, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.055185 2 H s 13 -1.055185 3 H s 9 -0.749046 1 O pz 5 -0.367716 1 O pz Vector 8 Occ=0.000000D+00 E= 9.394404D-01 MO Center= -4.4D-09, -2.6D-01, -1.0D-08, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.942311 2 H s 12 0.942311 3 H s 11 -0.578224 2 H s 13 -0.578224 3 H s 4 0.246923 1 O py 8 0.179100 1 O py Vector 9 Occ=0.000000D+00 E= 9.638443D-01 MO Center= -8.9D-10, -8.0D-02, 9.6D-09, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.954106 2 H s 12 -0.954106 3 H s 11 -0.768332 2 H s 13 0.768332 3 H s 9 -0.281885 1 O pz 5 -0.265750 1 O pz Vector 10 Occ=0.000000D+00 E= 1.443774D+00 MO Center= -5.4D-09, 3.2D-01, 4.1D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.025600 1 O px 7 -0.969588 1 O px Vector 11 Occ=0.000000D+00 E= 1.504327D+00 MO Center= 2.6D-08, 4.4D-01, 4.1D-10, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.124295 1 O py 4 -1.004884 1 O py 10 0.240409 2 H s 12 0.240409 3 H s 6 -0.178653 1 O s Vector 12 Occ=0.000000D+00 E= 1.676405D+00 MO Center= 1.0D-08, 4.0D-01, 5.0D-10, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.505047 1 O pz 5 -1.030677 1 O pz 11 -0.450447 2 H s 13 0.450447 3 H s 10 -0.266900 2 H s 12 0.266900 3 H s Vector 13 Occ=0.000000D+00 E= 2.724508D+00 MO Center= -9.2D-10, 1.6D-01, 3.6D-10, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.935755 1 O s 2 -1.631778 1 O s 8 -0.397659 1 O py 11 -0.363789 2 H s 13 -0.363789 3 H s 10 -0.231192 2 H s 12 -0.231192 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 0.597584 0.000000 -0.000000 -0.028503 0.000000 2 H -0.000000 -0.415619 1.558877 0.000000 0.014251 0.005775 3 H -0.000000 -0.415619 -1.558877 0.000000 0.014251 -0.005775 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 15 neb: final energy -75.971350494211592 neb: running bead 16 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.601D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223979 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1194461 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9727933367 1.08D-01 6.09D-02 122.4 2 -75.9739352211 3.59D-03 1.97D-03 122.5 3 -75.9739363227 1.44D-05 6.78D-06 122.8 Total DFT energy = -75.973936322744 One electron energy = -122.095523637785 Coulomb energy = 44.830367448887 Exchange-Corr. energy = -7.541059720796 Nuclear repulsion energy = 8.832279586950 Numeric. integr. density = 10.000001150118 Total iterative time = 0.7s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.747555D-01 MO Center= -5.7D-08, 9.3D-02, 4.3D-10, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.685787 1 O s 1 -0.226494 1 O s 2 0.216892 1 O s Vector 3 Occ=2.000000D+00 E=-4.940341D-01 MO Center= 9.5D-09, 7.4D-02, 3.7D-10, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.406730 1 O pz 9 0.345302 1 O pz 10 0.231475 2 H s 12 -0.231475 3 H s 11 0.210186 2 H s 13 -0.210186 3 H s Vector 4 Occ=2.000000D+00 E=-3.246866D-01 MO Center= 1.1D-07, 4.1D-01, 8.6D-10, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.473553 1 O s 8 0.474886 1 O py 4 0.437850 1 O py Vector 5 Occ=2.000000D+00 E=-2.563252D-01 MO Center= -8.4D-10, 3.2D-01, 6.1D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623543 1 O px 3 0.530376 1 O px Vector 6 Occ=0.000000D+00 E= 8.737151D-02 MO Center= 3.3D-09, -3.4D-01, -2.1D-09, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.950196 1 O s 11 -0.800590 2 H s 13 -0.800590 3 H s 8 -0.470580 1 O py 4 -0.267386 1 O py Vector 7 Occ=0.000000D+00 E= 1.773849D-01 MO Center= -1.0D-08, -2.6D-01, 1.4D-09, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.039752 2 H s 13 -1.039752 3 H s 9 -0.731555 1 O pz 5 -0.372624 1 O pz Vector 8 Occ=0.000000D+00 E= 9.173600D-01 MO Center= -4.3D-09, -1.6D-01, -6.1D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.939195 2 H s 12 -0.939195 3 H s 11 -0.825751 2 H s 13 0.825751 3 H s 9 -0.242226 1 O pz 5 -0.216263 1 O pz Vector 9 Occ=0.000000D+00 E= 9.707673D-01 MO Center= -6.5D-09, -3.1D-01, 5.4D-09, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.937088 2 H s 12 0.937088 3 H s 11 -0.577696 2 H s 13 -0.577696 3 H s 4 0.311399 1 O py Vector 10 Occ=0.000000D+00 E= 1.439049D+00 MO Center= -1.0D-08, 3.2D-01, 6.1D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024621 1 O px 7 -0.970743 1 O px Vector 11 Occ=0.000000D+00 E= 1.525230D+00 MO Center= 7.2D-08, 4.7D-01, 5.3D-10, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.164269 1 O py 4 -0.986897 1 O py 10 0.311357 2 H s 12 0.311357 3 H s 6 -0.157640 1 O s Vector 12 Occ=0.000000D+00 E= 1.647324D+00 MO Center= 2.8D-08, 3.8D-01, 8.6D-10, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.430055 1 O pz 5 -1.034323 1 O pz 11 -0.452592 2 H s 13 0.452592 3 H s 10 -0.208683 2 H s 12 0.208683 3 H s Vector 13 Occ=0.000000D+00 E= 2.729037D+00 MO Center= -7.1D-09, 1.3D-01, 4.5D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.926505 1 O s 2 -1.627001 1 O s 8 -0.473030 1 O py 11 -0.341571 2 H s 13 -0.341571 3 H s 10 -0.273429 2 H s 12 -0.273429 3 H s 4 0.152505 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 0.599439 0.000000 -0.000000 -0.002048 0.000000 2 H -0.000000 -0.547438 1.493334 0.000000 0.001024 0.001547 3 H -0.000000 -0.547438 -1.493334 0.000000 0.001024 -0.001547 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 16 neb: final energy -75.973936322743953 neb: running bead 17 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.603D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223979 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1194461 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9739581869 7.26D-03 4.56D-03 123.4 2 -75.9739627331 1.93D-05 1.05D-05 123.6 Total DFT energy = -75.973962733111 One electron energy = -122.095068750856 Coulomb energy = 44.827790965229 Exchange-Corr. energy = -7.540974342039 Nuclear repulsion energy = 8.834289394555 Numeric. integr. density = 10.000001616833 Total iterative time = 0.7s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.755675D-01 MO Center= -2.3D-08, 2.5D-02, 4.9D-10, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.685473 1 O s 1 -0.226388 1 O s 2 0.216792 1 O s Vector 3 Occ=2.000000D+00 E=-4.930530D-01 MO Center= 9.7D-09, 6.2D-03, 7.0D-11, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.407061 1 O pz 9 0.345825 1 O pz 10 0.231305 2 H s 12 -0.231305 3 H s 11 0.211007 2 H s 13 -0.211007 3 H s Vector 4 Occ=2.000000D+00 E=-3.262055D-01 MO Center= 1.6D-07, 3.4D-01, 7.0D-10, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.475554 1 O s 8 0.473133 1 O py 4 0.437021 1 O py Vector 5 Occ=2.000000D+00 E=-2.566937D-01 MO Center= -7.9D-08, 2.5D-01, 6.4D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623448 1 O px 3 0.530476 1 O px Vector 6 Occ=0.000000D+00 E= 8.737020D-02 MO Center= -3.1D-08, -4.1D-01, -1.4D-09, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.948382 1 O s 11 -0.800114 2 H s 13 -0.800114 3 H s 8 -0.472762 1 O py 4 -0.268490 1 O py Vector 7 Occ=0.000000D+00 E= 1.769960D-01 MO Center= -1.0D-08, -3.3D-01, 1.1D-09, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.040545 2 H s 13 -1.040545 3 H s 9 -0.730423 1 O pz 5 -0.372696 1 O pz Vector 8 Occ=0.000000D+00 E= 9.145439D-01 MO Center= -4.4D-09, -2.3D-01, -3.7D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.938410 2 H s 12 -0.938410 3 H s 11 -0.829107 2 H s 13 0.829107 3 H s 9 -0.241462 1 O pz 5 -0.212688 1 O pz Vector 9 Occ=0.000000D+00 E= 9.738746D-01 MO Center= 2.4D-08, -3.8D-01, 3.0D-09, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.937019 2 H s 12 0.937019 3 H s 11 -0.576767 2 H s 13 -0.576767 3 H s 4 0.316631 1 O py Vector 10 Occ=0.000000D+00 E= 1.438712D+00 MO Center= 4.4D-09, 2.5D-01, 6.4D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024569 1 O px 7 -0.970804 1 O px Vector 11 Occ=0.000000D+00 E= 1.526875D+00 MO Center= 7.2D-08, 4.1D-01, 6.8D-10, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.167712 1 O py 4 -0.985258 1 O py 10 0.316976 2 H s 12 0.316976 3 H s 6 -0.156856 1 O s Vector 12 Occ=0.000000D+00 E= 1.645312D+00 MO Center= 2.8D-08, 3.2D-01, 8.1D-10, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.425615 1 O pz 5 -1.034553 1 O pz 11 -0.454561 2 H s 13 0.454561 3 H s 10 -0.204088 2 H s 12 0.204088 3 H s Vector 13 Occ=0.000000D+00 E= 2.730066D+00 MO Center= -1.5D-08, 6.5D-02, 4.4D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.927557 1 O s 2 -1.626884 1 O s 8 -0.479445 1 O py 11 -0.340370 2 H s 13 -0.340370 3 H s 10 -0.277169 2 H s 12 -0.277169 3 H s 4 0.154599 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 0.473983 0.000000 0.000000 -0.000838 -0.000000 2 H -0.000000 -0.681782 1.486344 -0.000000 0.000419 0.000359 3 H -0.000000 -0.681782 -1.486344 -0.000000 0.000419 -0.000359 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.04 | ---------------------------------------- | WALL | 0.00 | 0.04 | ---------------------------------------- neb: finished bead 17 neb: final energy -75.973962733111378 neb: running bead 18 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.593D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223979 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1194461 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9739461927 8.77D-03 3.51D-03 124.2 2 -75.9739503538 1.75D-05 8.77D-06 124.5 Total DFT energy = -75.973950353793 One electron energy = -122.136100589825 Coulomb energy = 44.846294528233 Exchange-Corr. energy = -7.542750962929 Nuclear repulsion energy = 8.858606670729 Numeric. integr. density = 10.000001494774 Total iterative time = 0.7s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.772069D-01 MO Center= -2.3D-08, -4.5D-02, 4.6D-10, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.684507 1 O s 1 -0.226203 1 O s 2 0.216619 1 O s Vector 3 Occ=2.000000D+00 E=-4.931951D-01 MO Center= 9.3D-09, -6.2D-02, 7.4D-11, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.407626 1 O pz 9 0.345781 1 O pz 10 0.231668 2 H s 12 -0.231668 3 H s 11 0.211016 2 H s 13 -0.211016 3 H s Vector 4 Occ=2.000000D+00 E=-3.273117D-01 MO Center= 1.5D-07, 2.8D-01, 6.9D-10, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.477469 1 O s 8 0.472101 1 O py 4 0.436640 1 O py Vector 5 Occ=2.000000D+00 E=-2.570604D-01 MO Center= -7.2D-08, 1.8D-01, 6.3D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623468 1 O px 3 0.530455 1 O px Vector 6 Occ=0.000000D+00 E= 8.825678D-02 MO Center= -3.0D-08, -4.8D-01, -1.1D-09, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.950926 1 O s 11 -0.801653 2 H s 13 -0.801653 3 H s 8 -0.473647 1 O py 4 -0.268370 1 O py Vector 7 Occ=0.000000D+00 E= 1.778141D-01 MO Center= -1.0D-08, -4.0D-01, 8.6D-10, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.045636 2 H s 13 -1.045636 3 H s 9 -0.730342 1 O pz 5 -0.372183 1 O pz Vector 8 Occ=0.000000D+00 E= 9.133577D-01 MO Center= -4.1D-09, -3.0D-01, -2.9D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.938764 2 H s 12 -0.938764 3 H s 11 -0.828477 2 H s 13 0.828477 3 H s 9 -0.247517 1 O pz 5 -0.209684 1 O pz Vector 9 Occ=0.000000D+00 E= 9.788109D-01 MO Center= 2.2D-08, -4.5D-01, 2.2D-09, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.938506 2 H s 12 0.938506 3 H s 11 -0.573462 2 H s 13 -0.573462 3 H s 4 0.321302 1 O py Vector 10 Occ=0.000000D+00 E= 1.438489D+00 MO Center= 3.4D-09, 1.8D-01, 6.3D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024580 1 O px 7 -0.970791 1 O px Vector 11 Occ=0.000000D+00 E= 1.527621D+00 MO Center= 6.9D-08, 3.4D-01, 6.9D-10, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.171622 1 O py 4 -0.983875 1 O py 10 0.321532 2 H s 12 0.321532 3 H s 6 -0.159787 1 O s Vector 12 Occ=0.000000D+00 E= 1.643723D+00 MO Center= 2.7D-08, 2.5D-01, 7.9D-10, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.424047 1 O pz 5 -1.034933 1 O pz 11 -0.460429 2 H s 13 0.460429 3 H s 10 -0.198933 2 H s 12 0.198933 3 H s Vector 13 Occ=0.000000D+00 E= 2.732580D+00 MO Center= -1.4D-08, -4.2D-03, 4.2D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.933423 1 O s 2 -1.627705 1 O s 8 -0.485828 1 O py 11 -0.341075 2 H s 13 -0.341075 3 H s 10 -0.281075 2 H s 12 -0.281075 3 H s 4 0.155691 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 0.345671 0.000000 0.000000 -0.002133 -0.000000 2 H -0.000000 -0.813779 1.477228 -0.000000 0.001067 -0.002322 3 H -0.000000 -0.813779 -1.477228 -0.000000 0.001067 0.002322 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 18 neb: final energy -75.973950353792503 neb: running bead 19 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.483D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223979 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1194461 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9725000205 7.42D-02 3.59D-02 124.7 2 -75.9729060519 2.30D-03 1.20D-03 124.9 3 -75.9729067355 1.02D-05 6.25D-06 125.2 Total DFT energy = -75.972906735539 One electron energy = -122.520079239627 Coulomb energy = 45.038403480859 Exchange-Corr. energy = -7.559969227745 Nuclear repulsion energy = 9.068738250974 Numeric. integr. density = 10.000000934113 Total iterative time = 0.6s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.858101D-01 MO Center= -2.9D-08, -1.3D-01, 2.3D-10, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.678150 1 O s 1 -0.225446 1 O s 2 0.215939 1 O s Vector 3 Occ=2.000000D+00 E=-5.028009D-01 MO Center= 4.6D-09, -1.3D-01, 3.4D-11, r^2= 8.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.410181 1 O pz 9 0.340777 1 O pz 10 0.236479 2 H s 12 -0.236479 3 H s 11 0.204336 2 H s 13 -0.204336 3 H s Vector 4 Occ=2.000000D+00 E=-3.251280D-01 MO Center= 5.7D-08, 2.1D-01, 3.6D-10, r^2= 6.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.478098 1 O s 8 0.476989 1 O py 4 0.439971 1 O py Vector 5 Occ=2.000000D+00 E=-2.575398D-01 MO Center= -1.2D-10, 1.0D-01, 3.1D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.624394 1 O px 3 0.529477 1 O px Vector 6 Occ=0.000000D+00 E= 9.641266D-02 MO Center= 2.2D-09, -5.6D-01, -6.2D-10, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.988954 1 O s 11 -0.819737 2 H s 13 -0.819737 3 H s 8 -0.463554 1 O py 4 -0.258180 1 O py Vector 7 Occ=0.000000D+00 E= 1.881858D-01 MO Center= -5.6D-09, -4.8D-01, 4.5D-10, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.085878 2 H s 13 -1.085878 3 H s 9 -0.738306 1 O pz 5 -0.366741 1 O pz Vector 8 Occ=0.000000D+00 E= 9.261596D-01 MO Center= -1.3D-09, -3.4D-01, -1.5D-09, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.949131 2 H s 12 -0.949131 3 H s 11 -0.792666 2 H s 13 0.792666 3 H s 9 -0.312440 1 O pz 5 -0.210397 1 O pz Vector 9 Occ=0.000000D+00 E= 9.998961D-01 MO Center= -3.0D-09, -5.0D-01, 1.1D-09, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.953940 2 H s 12 0.953940 3 H s 11 -0.549506 2 H s 13 -0.549506 3 H s 4 0.320553 1 O py 8 0.187704 1 O py Vector 10 Occ=0.000000D+00 E= 1.439135D+00 MO Center= -8.4D-09, 1.0D-01, 3.1D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.025086 1 O px 7 -0.970195 1 O px Vector 11 Occ=0.000000D+00 E= 1.520553D+00 MO Center= 3.7D-08, 2.6D-01, 3.4D-10, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.178822 1 O py 4 -0.985061 1 O py 10 0.316287 2 H s 12 0.316287 3 H s 6 -0.194131 1 O s Vector 12 Occ=0.000000D+00 E= 1.645053D+00 MO Center= 1.3D-08, 1.6D-01, 4.0D-10, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.444632 1 O pz 5 -1.036789 1 O pz 11 -0.499177 2 H s 13 0.499177 3 H s 10 -0.187436 2 H s 12 0.187436 3 H s Vector 13 Occ=0.000000D+00 E= 2.746336D+00 MO Center= -4.3D-09, -8.1D-02, 2.1D-10, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.979333 1 O s 2 -1.636165 1 O s 8 -0.490884 1 O py 11 -0.358024 2 H s 13 -0.358024 3 H s 10 -0.285401 2 H s 12 -0.285401 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 0.194510 0.000000 -0.000000 -0.025365 -0.000000 2 H -0.000000 -0.927008 1.451102 0.000000 0.012682 -0.018493 3 H -0.000000 -0.927008 -1.451102 0.000000 0.012682 0.018493 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 19 neb: final energy -75.972906735539055 neb: running bead 20 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.423D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223979 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1194461 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9695634123 7.78D-02 3.79D-02 125.7 2 -75.9699994384 2.40D-03 1.24D-03 125.9 3 -75.9700001640 9.75D-06 5.83D-06 126.1 Total DFT energy = -75.970000163960 One electron energy = -122.916924944149 Coulomb energy = 45.236199022775 Exchange-Corr. energy = -7.577843070934 Nuclear repulsion energy = 9.288568828348 Numeric. integr. density = 10.000000324669 Total iterative time = 0.8s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.948504D-01 MO Center= -2.4D-12, -2.1D-01, -2.6D-12, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.671456 1 O s 1 -0.224790 1 O s 2 0.215455 1 O s Vector 3 Occ=2.000000D+00 E=-5.129169D-01 MO Center= 5.7D-28, -2.1D-01, 4.6D-12, r^2= 8.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.412960 1 O pz 9 0.335295 1 O pz 10 0.241416 2 H s 12 -0.241416 3 H s 11 0.197589 2 H s 13 -0.197589 3 H s Vector 4 Occ=2.000000D+00 E=-3.230211D-01 MO Center= -7.8D-12, 1.5D-01, -1.7D-12, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.482001 1 O py 6 0.477547 1 O s 4 0.443364 1 O py Vector 5 Occ=2.000000D+00 E=-2.582116D-01 MO Center= -1.0D-12, 2.3D-02, 7.8D-24, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.625256 1 O px 3 0.528565 1 O px Vector 6 Occ=0.000000D+00 E= 1.044687D-01 MO Center= 1.1D-11, -6.3D-01, -6.8D-12, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.026929 1 O s 11 -0.837694 2 H s 13 -0.837694 3 H s 8 -0.452263 1 O py 4 -0.247670 1 O py Vector 7 Occ=0.000000D+00 E= 1.981549D-01 MO Center= 1.0D-27, -5.6D-01, 6.1D-12, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.127226 2 H s 13 -1.127226 3 H s 9 -0.745261 1 O pz 5 -0.360800 1 O pz Vector 8 Occ=0.000000D+00 E= 9.410735D-01 MO Center= 1.9D-25, -3.7D-01, 3.5D-12, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.960799 2 H s 12 -0.960799 3 H s 11 -0.751814 2 H s 13 0.751814 3 H s 9 -0.383100 1 O pz 5 -0.210133 1 O pz Vector 9 Occ=0.000000D+00 E= 1.022725D+00 MO Center= 1.3D-12, -5.6D-01, -3.0D-12, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.971363 2 H s 12 0.971363 3 H s 11 -0.523397 2 H s 13 -0.523397 3 H s 4 0.317836 1 O py 8 0.229769 1 O py Vector 10 Occ=0.000000D+00 E= 1.439716D+00 MO Center= -4.0D-12, 2.3D-02, 1.0D-25, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.025556 1 O px 7 -0.969640 1 O px Vector 11 Occ=0.000000D+00 E= 1.512897D+00 MO Center= 1.3D-12, 1.8D-01, 8.3D-13, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.184698 1 O py 4 -0.986803 1 O py 10 0.308566 2 H s 12 0.308566 3 H s 6 -0.229749 1 O s Vector 12 Occ=0.000000D+00 E= 1.646335D+00 MO Center= -1.1D-25, 7.5D-02, -3.6D-13, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.463854 1 O pz 5 -1.038936 1 O pz 11 -0.540182 2 H s 13 0.540182 3 H s 10 -0.173690 2 H s 12 0.173690 3 H s Vector 13 Occ=0.000000D+00 E= 2.758522D+00 MO Center= 1.9D-12, -1.6D-01, -4.8D-13, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.026471 1 O s 2 -1.644416 1 O s 8 -0.493836 1 O py 11 -0.376123 2 H s 13 -0.376123 3 H s 10 -0.288058 2 H s 12 -0.288058 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 0.043349 0.000000 -0.000000 -0.051969 -0.000000 2 H 0.000000 -1.040237 1.424977 0.000000 0.025985 -0.037582 3 H 0.000000 -1.040237 -1.424977 0.000000 0.025985 0.037582 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 20 neb: final energy -75.970000163960066 i,c1(i)= 1 0.0000000000000000 i,c1(i)= 2 -4.3349142547912320E-002 i,c1(i)= 3 0.0000000000000000 i,c1(i)= 4 0.0000000000000000 i,c1(i)= 5 1.0402368791185770 i,c1(i)= 6 1.4249768700854151 i,c1(i)= 1 0.0000000000000000 i,c1(i)= 2 -4.3349142547912320E-002 i,c1(i)= 3 0.0000000000000000 i,c1(i)= 4 0.0000000000000000 i,c1(i)= 5 1.0402368791185770 i,c1(i)= 6 1.4249768700854151 i,c1(i)= 7 0.0000000000000000 i,c1(i)= 8 1.0402368791185770 i,c1(i)= 1 0.0000000000000000 i,c1(i)= 2 -4.3349142547912320E-002 i,c1(i)= 3 0.0000000000000000 i,c1(i)= 4 0.0000000000000000 i,c1(i)= 5 1.0402368791185770 i,c1(i)= 6 1.4249768700854151 i,c1(i)= 7 0.0000000000000000 i,c1(i)= 8 1.0402368791185770 i,c1(i)= 1 0.0000000000000000 i,c1(i)= 7 0.0000000000000000 i,c1(i)= 8 1.0402368791185770 i,c1(i)= 9 -1.4249768700854151 i,c1(i)= 10 1.8345494645720868E-008 i,c1(i)= 11 -0.19359839283153590 i,c1(i)= 12 6.3757071357945087E-010 i,c1(i)= 13 -9.1727408876060143E-009 i,c1(i)= 14 0.92892029170375279 i,c1(i)= 9 -1.4249768700854151 i,c1(i)= 10 1.8345494645720868E-008 i,c1(i)= 11 -0.19359839283153590 i,c1(i)= 12 6.3757071357945087E-010 i,c1(i)= 13 -9.1727408876060143E-009 i,c1(i)= 14 0.92892029170375279 i,c1(i)= 9 -1.4249768700854151 i,c1(i)= 10 1.8345494645720868E-008 i,c1(i)= 11 -0.19359839283153590 i,c1(i)= 12 6.3757071357945087E-010 i,c1(i)= 13 -9.1727408876060143E-009 i,c1(i)= 14 0.92892029170375279 i,c1(i)= 15 1.4504655879667596 i,c1(i)= 16 -9.1727535913438441E-009 i,c1(i)= 15 1.4504655879667596 i,c1(i)= 16 -9.1727535913438441E-009 i,c1(i)= 17 0.92892028989032227 i,c1(i)= 15 1.4504655879667596 i,c1(i)= 16 -9.1727535913438441E-009 i,c1(i)= 17 0.92892028989032227 i,c1(i)= 17 0.92892028989032227 i,c1(i)= 18 -1.4504655886043418 i,c1(i)= 19 3.6690989291441737E-008 i,c1(i)= 20 -0.34384764311515953 i,c1(i)= 21 1.2751414271589017E-009 i,c1(i)= 18 -1.4504655886043418 i,c1(i)= 19 3.6690989291441737E-008 i,c1(i)= 20 -0.34384764311515953 i,c1(i)= 21 1.2751414271589017E-009 i,c1(i)= 18 -1.4504655886043418 i,c1(i)= 19 3.6690989291441737E-008 i,c1(i)= 20 -0.34384764311515953 i,c1(i)= 21 1.2751414271589017E-009 i,c1(i)= 22 -1.8345481775212029E-008 i,c1(i)= 22 -1.8345481775212029E-008 i,c1(i)= 23 0.81760370428892848 i,c1(i)= 24 1.4759543058481042 i,c1(i)= 22 -1.8345481775212029E-008 i,c1(i)= 23 0.81760370428892848 i,c1(i)= 24 1.4759543058481042 i,c1(i)= 23 0.81760370428892848 i,c1(i)= 24 1.4759543058481042 i,c1(i)= 25 -1.8345507182687688E-008 i,c1(i)= 26 0.81760370066206745 i,c1(i)= 27 -1.4759543071232684 i,c1(i)= 28 3.8516681310481033E-008 i,c1(i)= 29 -0.47135212450715180 i,c1(i)= 30 1.2371765631968792E-009 i,c1(i)= 31 -1.9258285178395999E-008 i,c1(i)= 32 0.68627708291579104 i,c1(i)= 33 1.4850119050234325 i,c1(i)= 25 -1.8345507182687688E-008 i,c1(i)= 26 0.81760370066206745 i,c1(i)= 27 -1.4759543071232684 i,c1(i)= 28 3.8516681310481033E-008 i,c1(i)= 29 -0.47135212450715180 i,c1(i)= 30 1.2371765631968792E-009 i,c1(i)= 31 -1.9258285178395999E-008 i,c1(i)= 32 0.68627708291579104 i,c1(i)= 33 1.4850119050234325 i,c1(i)= 25 -1.8345507182687688E-008 i,c1(i)= 26 0.81760370066206745 i,c1(i)= 27 -1.4759543071232684 i,c1(i)= 28 3.8516681310481033E-008 i,c1(i)= 29 -0.47135212450715180 i,c1(i)= 30 1.2371765631968792E-009 i,c1(i)= 31 -1.9258285178395999E-008 i,c1(i)= 32 0.68627708291579104 i,c1(i)= 33 1.4850119050234325 i,c1(i)= 34 -1.9258395790979374E-008 i,c1(i)= 35 0.68627707937261395 i,c1(i)= 36 -1.4850119062606226 i,c1(i)= 34 -1.9258395790979374E-008 i,c1(i)= 35 0.68627707937261395 i,c1(i)= 36 -1.4850119062606226 i,c1(i)= 34 -1.9258395790979374E-008 i,c1(i)= 35 0.68627707937261395 i,c1(i)= 36 -1.4850119062606226 i,c1(i)= 37 3.8277398001185125E-008 i,c1(i)= 38 -0.59601350978769019 i,c1(i)= 39 1.1147697520421726E-009 i,c1(i)= 40 -1.9138596396027204E-008 i,c1(i)= 37 3.8277398001185125E-008 i,c1(i)= 38 -0.59601350978769019 i,c1(i)= 39 1.1147697520421726E-009 i,c1(i)= 40 -1.9138596396027204E-008 i,c1(i)= 41 0.55244920729786462 i,c1(i)= 37 3.8277398001185125E-008 i,c1(i)= 38 -0.59601350978769019 i,c1(i)= 39 1.1147697520421726E-009 i,c1(i)= 40 -1.9138596396027204E-008 i,c1(i)= 41 0.55244920729786462 i,c1(i)= 41 0.55244920729786462 i,c1(i)= 42 1.4920156143605086 i,c1(i)= 43 -1.9138801276389534E-008 i,c1(i)= 44 0.55244920407551057 i,c1(i)= 42 1.4920156143605086 i,c1(i)= 43 -1.9138801276389534E-008 i,c1(i)= 44 0.55244920407551057 i,c1(i)= 45 -1.4920156154752804 i,c1(i)= 45 -1.4920156154752804 i,c1(i)= 46 4.0954892379244117E-008 i,c1(i)= 47 -0.59626605926849130 i,c1(i)= 48 7.8279886560015855E-010 i,c1(i)= 49 -2.0486307842660475E-008 i,c1(i)= 42 1.4920156143605086 i,c1(i)= 43 -1.9138801276389534E-008 i,c1(i)= 44 0.55244920407551057 i,c1(i)= 45 -1.4920156154752804 i,c1(i)= 46 4.0954892379244117E-008 i,c1(i)= 47 -0.59626605926849130 i,c1(i)= 48 7.8279886560015855E-010 i,c1(i)= 49 -2.0486307842660475E-008 i,c1(i)= 50 0.41930195492957845 i,c1(i)= 50 0.41930195492957845 i,c1(i)= 51 1.5575958090908499 i,c1(i)= 52 -2.0468584390912623E-008 i,c1(i)= 53 0.41930195271439658 i,c1(i)= 46 4.0954892379244117E-008 i,c1(i)= 47 -0.59626605926849130 i,c1(i)= 48 7.8279886560015855E-010 i,c1(i)= 49 -2.0486307842660475E-008 i,c1(i)= 50 0.41930195492957845 i,c1(i)= 51 1.5575958090908499 i,c1(i)= 52 -2.0468584390912623E-008 i,c1(i)= 53 0.41930195271439658 i,c1(i)= 54 -1.5575958098736462 i,c1(i)= 55 4.4465751810833081E-008 i,c1(i)= 56 -0.56097322709222475 i,c1(i)= 54 -1.5575958098736462 i,c1(i)= 55 4.4465751810833081E-008 i,c1(i)= 56 -0.56097322709222475 i,c1(i)= 51 1.5575958090908499 i,c1(i)= 52 -2.0468584390912623E-008 i,c1(i)= 53 0.41930195271439658 i,c1(i)= 54 -1.5575958098736462 i,c1(i)= 55 4.4465751810833081E-008 i,c1(i)= 56 -0.56097322709222475 i,c1(i)= 57 3.9095252907605692E-010 i,c1(i)= 58 -2.2253276497580045E-008 i,c1(i)= 57 3.9095252907605692E-010 i,c1(i)= 58 -2.2253276497580045E-008 i,c1(i)= 59 0.28634916634690383 i,c1(i)= 60 1.6399121425049819 i,c1(i)= 61 -2.2212475399467977E-008 i,c1(i)= 62 0.28634916533499394 i,c1(i)= 59 0.28634916634690383 i,c1(i)= 60 1.6399121425049819 i,c1(i)= 61 -2.2212475399467977E-008 i,c1(i)= 62 0.28634916533499394 i,c1(i)= 57 3.9095252907605692E-010 i,c1(i)= 58 -2.2253276497580045E-008 i,c1(i)= 59 0.28634916634690383 i,c1(i)= 60 1.6399121425049819 i,c1(i)= 61 -2.2212475399467977E-008 i,c1(i)= 62 0.28634916533499394 i,c1(i)= 63 -1.6399121428959289 i,c1(i)= 64 4.9367537940373004E-008 i,c1(i)= 65 -0.43339706345453727 i,c1(i)= 66 1.4781993913118351E-010 i,c1(i)= 63 -1.6399121428959289 i,c1(i)= 64 4.9367537940373004E-008 i,c1(i)= 65 -0.43339706345453727 i,c1(i)= 66 1.4781993913118351E-010 i,c1(i)= 63 -1.6399121428959289 i,c1(i)= 64 4.9367537940373004E-008 i,c1(i)= 65 -0.43339706345453727 i,c1(i)= 66 1.4781993913118351E-010 i,c1(i)= 67 -2.4677863765037534E-008 i,c1(i)= 68 0.19163931010908503 i,c1(i)= 67 -2.4677863765037534E-008 i,c1(i)= 68 0.19163931010908503 i,c1(i)= 69 1.6985668593652590 i,c1(i)= 69 1.6985668593652590 i,c1(i)= 70 -2.4689674344498074E-008 i,c1(i)= 71 0.19163930965852582 i,c1(i)= 72 -1.6985668595130692 i,c1(i)= 73 5.4964787418888409E-008 i,c1(i)= 74 -0.25967923408613935 i,c1(i)= 70 -2.4689674344498074E-008 i,c1(i)= 71 0.19163930965852582 i,c1(i)= 72 -1.6985668595130692 i,c1(i)= 73 5.4964787418888409E-008 i,c1(i)= 74 -0.25967923408613935 i,c1(i)= 67 -2.4677863765037534E-008 i,c1(i)= 68 0.19163931010908503 i,c1(i)= 69 1.6985668593652590 i,c1(i)= 70 -2.4689674344498074E-008 i,c1(i)= 71 0.19163930965852582 i,c1(i)= 72 -1.6985668595130692 i,c1(i)= 73 5.4964787418888409E-008 i,c1(i)= 74 -0.25967923408613935 i,c1(i)= 75 -2.0955777524075725E-011 i,c1(i)= 76 -2.7431260338763978E-008 i,c1(i)= 75 -2.0955777524075725E-011 i,c1(i)= 76 -2.7431260338763978E-008 i,c1(i)= 77 0.11605092004369411 i,c1(i)= 77 0.11605092004369411 i,c1(i)= 78 1.7453907679486087 i,c1(i)= 79 -2.7533527257765534E-008 i,c1(i)= 80 0.11605091983352503 i,c1(i)= 81 -1.7453907679276381 i,c1(i)= 78 1.7453907679486087 i,c1(i)= 79 -2.7533527257765534E-008 i,c1(i)= 80 0.11605091983352503 i,c1(i)= 81 -1.7453907679276381 i,c1(i)= 75 -2.0955777524075725E-011 i,c1(i)= 76 -2.7431260338763978E-008 i,c1(i)= 77 0.11605092004369411 i,c1(i)= 78 1.7453907679486087 i,c1(i)= 79 -2.7533527257765534E-008 i,c1(i)= 80 0.11605091983352503 i,c1(i)= 82 5.7228827574067392E-008 i,c1(i)= 83 -8.6688739097664114E-002 i,c1(i)= 84 -1.0550696686686478E-010 i,c1(i)= 82 5.7228827574067392E-008 i,c1(i)= 83 -8.6688739097664114E-002 i,c1(i)= 84 -1.0550696686686478E-010 i,c1(i)= 81 -1.7453907679276381 i,c1(i)= 82 5.7228827574067392E-008 i,c1(i)= 83 -8.6688739097664114E-002 i,c1(i)= 84 -1.0550696686686478E-010 i,c1(i)= 85 -2.8555524991372528E-008 i,c1(i)= 86 3.9157926614488150E-002 i,c1(i)= 87 1.7662253157939121 i,c1(i)= 88 -2.8673302719984336E-008 i,c1(i)= 85 -2.8555524991372528E-008 i,c1(i)= 86 3.9157926614488150E-002 i,c1(i)= 87 1.7662253157939121 i,c1(i)= 88 -2.8673302719984336E-008 i,c1(i)= 85 -2.8555524991372528E-008 i,c1(i)= 86 3.9157926614488150E-002 i,c1(i)= 87 1.7662253157939121 i,c1(i)= 89 3.9157926398702712E-002 i,c1(i)= 90 -1.7662253156883905 i,c1(i)= 89 3.9157926398702712E-002 i,c1(i)= 90 -1.7662253156883905 i,c1(i)= 88 -2.8673302719984336E-008 i,c1(i)= 89 3.9157926398702712E-002 i,c1(i)= 90 -1.7662253156883905 i,c1(i)= 91 5.6826300270577262E-008 i,c1(i)= 92 8.5719888386872917E-002 i,c1(i)= 93 -1.2267853435967770E-010 i,c1(i)= 94 -2.8376484107086770E-008 i,c1(i)= 95 -3.8778749505769851E-002 i,c1(i)= 96 1.7662683750487789 i,c1(i)= 91 5.6826300270577262E-008 i,c1(i)= 92 8.5719888386872917E-002 i,c1(i)= 93 -1.2267853435967770E-010 i,c1(i)= 94 -2.8376484107086770E-008 i,c1(i)= 95 -3.8778749505769851E-002 i,c1(i)= 96 1.7662683750487789 i,c1(i)= 91 5.6826300270577262E-008 i,c1(i)= 92 8.5719888386872917E-002 i,c1(i)= 93 -1.2267853435967770E-010 i,c1(i)= 94 -2.8376484107086770E-008 i,c1(i)= 95 -3.8778749505769851E-002 i,c1(i)= 96 1.7662683750487789 i,c1(i)= 97 -2.8449816221364210E-008 i,c1(i)= 98 -3.8778749923976827E-002 i,c1(i)= 99 -1.7662683749260897 i,c1(i)= 97 -2.8449816221364210E-008 i,c1(i)= 98 -3.8778749923976827E-002 i,c1(i)= 99 -1.7662683749260897 i,c1(i)= 97 -2.8449816221364210E-008 i,c1(i)= 98 -3.8778749923976827E-002 i,c1(i)= 100 3.7278270987622759E-008 i,c1(i)= 101 0.25836740739876107 i,c1(i)= 102 -7.3430356312866795E-011 i,c1(i)= 103 -1.8608523704808457E-008 i,c1(i)= 104 -0.11549669115058950 i,c1(i)= 100 3.7278270987622759E-008 i,c1(i)= 101 0.25836740739876107 i,c1(i)= 102 -7.3430356312866795E-011 i,c1(i)= 103 -1.8608523704808457E-008 i,c1(i)= 99 -1.7662683749260897 i,c1(i)= 100 3.7278270987622759E-008 i,c1(i)= 101 0.25836740739876107 i,c1(i)= 102 -7.3430356312866795E-011 i,c1(i)= 103 -1.8608523704808457E-008 i,c1(i)= 105 1.7457197565977522 i,c1(i)= 106 -1.8669747333658805E-008 i,c1(i)= 104 -0.11549669115058950 i,c1(i)= 105 1.7457197565977522 i,c1(i)= 106 -1.8669747333658805E-008 i,c1(i)= 104 -0.11549669115058950 i,c1(i)= 105 1.7457197565977522 i,c1(i)= 107 -0.11549669154282277 i,c1(i)= 108 -1.7457197565243123 i,c1(i)= 109 -6.2016357696621200E-009 i,c1(i)= 110 0.43131354081983764 i,c1(i)= 106 -1.8669747333658805E-008 i,c1(i)= 107 -0.11549669154282277 i,c1(i)= 108 -1.7457197565243123 i,c1(i)= 109 -6.2016357696621200E-009 i,c1(i)= 110 0.43131354081983764 i,c1(i)= 107 -0.11549669154282277 i,c1(i)= 108 -1.7457197565243123 i,c1(i)= 109 -6.2016357696621200E-009 i,c1(i)= 110 0.43131354081983764 i,c1(i)= 111 5.8842503658473848E-011 i,c1(i)= 112 3.1455860949605222E-009 i,c1(i)= 113 -0.19069121470111089 i,c1(i)= 114 1.6994315410143592 i,c1(i)= 111 5.8842503658473848E-011 i,c1(i)= 112 3.1455860949605222E-009 i,c1(i)= 113 -0.19069121470111089 i,c1(i)= 114 1.6994315410143592 i,c1(i)= 111 5.8842503658473848E-011 i,c1(i)= 112 3.1455860949605222E-009 i,c1(i)= 113 -0.19069121470111089 i,c1(i)= 114 1.6994315410143592 i,c1(i)= 115 3.0560495404031674E-009 i,c1(i)= 116 -0.19069121478187645 i,c1(i)= 117 -1.6994315410731888 i,c1(i)= 115 3.0560495404031674E-009 i,c1(i)= 116 -0.19069121478187645 i,c1(i)= 117 -1.6994315410731888 i,c1(i)= 115 3.0560495404031674E-009 i,c1(i)= 116 -0.19069121478187645 i,c1(i)= 117 -1.6994315410731888 i,c1(i)= 118 -2.2528611702338846E-008 i,c1(i)= 119 0.55935418639327739 i,c1(i)= 120 3.0517991974818371E-010 i,c1(i)= 121 1.1309394798073882E-008 i,c1(i)= 118 -2.2528611702338846E-008 i,c1(i)= 119 0.55935418639327739 i,c1(i)= 120 3.0517991974818371E-010 i,c1(i)= 121 1.1309394798073882E-008 i,c1(i)= 122 -0.28452033465412113 i,c1(i)= 123 1.6411486787318303 i,c1(i)= 118 -2.2528611702338846E-008 i,c1(i)= 119 0.55935418639327739 i,c1(i)= 120 3.0517991974818371E-010 i,c1(i)= 121 1.1309394798073882E-008 i,c1(i)= 122 -0.28452033465412113 i,c1(i)= 124 1.1219216706542702E-008 i,c1(i)= 125 -0.28452033404805382 i,c1(i)= 126 -1.6411486790369938 i,c1(i)= 123 1.6411486787318303 i,c1(i)= 124 1.1219216706542702E-008 i,c1(i)= 125 -0.28452033404805382 i,c1(i)= 126 -1.6411486790369938 i,c1(i)= 122 -0.28452033465412113 i,c1(i)= 123 1.6411486787318303 i,c1(i)= 124 1.1219216706542702E-008 i,c1(i)= 125 -0.28452033404805382 i,c1(i)= 127 1.5450274014200697E-008 i,c1(i)= 128 0.59758385627144317 i,c1(i)= 129 7.7964644807462969E-010 i,c1(i)= 130 -7.7073986921239804E-009 i,c1(i)= 127 1.5450274014200697E-008 i,c1(i)= 128 0.59758385627144317 i,c1(i)= 129 7.7964644807462969E-010 i,c1(i)= 130 -7.7073986921239804E-009 i,c1(i)= 126 -1.6411486790369938 i,c1(i)= 127 1.5450274014200697E-008 i,c1(i)= 128 0.59758385627144317 i,c1(i)= 129 7.7964644807462969E-010 i,c1(i)= 131 -0.41561864741210824 i,c1(i)= 132 1.5588765230510302 i,c1(i)= 133 -7.7428755431626254E-009 i,c1(i)= 131 -0.41561864741210824 i,c1(i)= 132 1.5588765230510302 i,c1(i)= 130 -7.7073986921239804E-009 i,c1(i)= 131 -0.41561864741210824 i,c1(i)= 134 -0.41561864536847776 i,c1(i)= 135 -1.5588765238306563 i,c1(i)= 136 4.5102471129359087E-008 i,c1(i)= 137 0.59943894831040134 i,c1(i)= 133 -7.7428755431626254E-009 i,c1(i)= 134 -0.41561864536847776 i,c1(i)= 135 -1.5588765238306563 i,c1(i)= 136 4.5102471129359087E-008 i,c1(i)= 137 0.59943894831040134 i,c1(i)= 132 1.5588765230510302 i,c1(i)= 133 -7.7428755431626254E-009 i,c1(i)= 134 -0.41561864536847776 i,c1(i)= 135 -1.5588765238306563 i,c1(i)= 136 4.5102471129359087E-008 i,c1(i)= 138 1.1593703176771979E-009 i,c1(i)= 139 -2.2553746486570235E-008 i,c1(i)= 140 -0.54743809796187359 i,c1(i)= 141 1.4933337410845013 i,c1(i)= 138 1.1593703176771979E-009 i,c1(i)= 139 -2.2553746486570235E-008 i,c1(i)= 140 -0.54743809796187359 i,c1(i)= 141 1.4933337410845013 i,c1(i)= 137 0.59943894831040134 i,c1(i)= 138 1.1593703176771979E-009 i,c1(i)= 139 -2.2553746486570235E-008 i,c1(i)= 140 -0.54743809796187359 i,c1(i)= 142 -2.2548724855098620E-008 i,c1(i)= 143 -0.54743809474469907 i,c1(i)= 144 -1.4933337422438524 i,c1(i)= 142 -2.2548724855098620E-008 i,c1(i)= 143 -0.54743809474469907 i,c1(i)= 141 1.4933337410845013 i,c1(i)= 142 -2.2548724855098620E-008 i,c1(i)= 145 4.5611258139683085E-008 i,c1(i)= 146 0.47398301791213304 i,c1(i)= 147 1.2074948817461900E-009 i,c1(i)= 148 -2.2803534345885706E-008 i,c1(i)= 149 -0.68178153078286108 i,c1(i)= 150 1.4863437671179225 i,c1(i)= 144 -1.4933337422438524 i,c1(i)= 145 4.5611258139683085E-008 i,c1(i)= 146 0.47398301791213304 i,c1(i)= 147 1.2074948817461900E-009 i,c1(i)= 148 -2.2803534345885706E-008 i,c1(i)= 149 -0.68178153078286108 i,c1(i)= 143 -0.54743809474469907 i,c1(i)= 144 -1.4933337422438524 i,c1(i)= 145 4.5611258139683085E-008 i,c1(i)= 146 0.47398301791213304 i,c1(i)= 147 1.2074948817461900E-009 i,c1(i)= 148 -2.2803534345885706E-008 i,c1(i)= 151 -2.2807723884841791E-008 i,c1(i)= 152 -0.68178152731620978 i,c1(i)= 150 1.4863437671179225 i,c1(i)= 151 -2.2807723884841791E-008 i,c1(i)= 149 -0.68178153078286108 i,c1(i)= 150 1.4863437671179225 i,c1(i)= 153 -1.4863437683254155 i,c1(i)= 154 4.3639117825235738E-008 i,c1(i)= 155 0.34567097782073736 i,c1(i)= 156 1.1844684682386992E-009 i,c1(i)= 157 -2.1813695998683683E-008 i,c1(i)= 152 -0.68178152731620978 i,c1(i)= 153 -1.4863437683254155 i,c1(i)= 154 4.3639117825235738E-008 i,c1(i)= 155 0.34567097782073736 i,c1(i)= 156 1.1844684682386992E-009 i,c1(i)= 151 -2.2807723884841791E-008 i,c1(i)= 152 -0.68178152731620978 i,c1(i)= 153 -1.4863437683254155 i,c1(i)= 154 4.3639117825235738E-008 i,c1(i)= 155 0.34567097782073736 i,c1(i)= 158 -0.81377891359715160 i,c1(i)= 159 1.4772276365654085 i,c1(i)= 160 -2.1825421810686460E-008 i,c1(i)= 157 -2.1813695998683683E-008 i,c1(i)= 158 -0.81377891359715160 i,c1(i)= 159 1.4772276365654085 i,c1(i)= 160 -2.1825421810686460E-008 i,c1(i)= 156 1.1844684682386992E-009 i,c1(i)= 157 -2.1813695998683683E-008 i,c1(i)= 158 -0.81377891359715160 i,c1(i)= 159 1.4772276365654085 i,c1(i)= 161 -0.81377891010287007 i,c1(i)= 162 -1.4772276377498894 i,c1(i)= 163 2.1819558912617892E-008 i,c1(i)= 161 -0.81377891010287007 i,c1(i)= 162 -1.4772276377498894 i,c1(i)= 160 -2.1825421810686460E-008 i,c1(i)= 161 -0.81377891010287007 i,c1(i)= 164 0.19451006018432498 i,c1(i)= 165 5.9223423411935020E-010 i,c1(i)= 166 -1.0906847999341853E-008 i,c1(i)= 167 -0.92700789635786429 i,c1(i)= 168 1.4511022533254119 i,c1(i)= 169 -1.0912710905343241E-008 i,c1(i)= 163 2.1819558912617892E-008 i,c1(i)= 164 0.19451006018432498 i,c1(i)= 165 5.9223423411935020E-010 i,c1(i)= 166 -1.0906847999341853E-008 i,c1(i)= 167 -0.92700789635786429 i,c1(i)= 168 1.4511022533254119 i,c1(i)= 162 -1.4772276377498894 i,c1(i)= 163 2.1819558912617892E-008 i,c1(i)= 164 0.19451006018432498 i,c1(i)= 165 5.9223423411935020E-010 i,c1(i)= 166 -1.0906847999341853E-008 i,c1(i)= 167 -0.92700789635786429 i,c1(i)= 170 -0.92700789461072342 i,c1(i)= 171 -1.4511022539176524 i,c1(i)= 169 -1.0912710905343241E-008 i,c1(i)= 170 -0.92700789461072342 i,c1(i)= 168 1.4511022533254119 i,c1(i)= 169 -1.0912710905343241E-008 i,c1(i)= 172 0.0000000000000000 i,c1(i)= 173 4.3349142547912320E-002 i,c1(i)= 174 0.0000000000000000 i,c1(i)= 175 0.0000000000000000 i,c1(i)= 176 -1.0402368791185770 i,c1(i)= 177 1.4249768700854151 i,c1(i)= 171 -1.4511022539176524 i,c1(i)= 172 0.0000000000000000 i,c1(i)= 173 4.3349142547912320E-002 i,c1(i)= 174 0.0000000000000000 i,c1(i)= 175 0.0000000000000000 i,c1(i)= 176 -1.0402368791185770 i,c1(i)= 170 -0.92700789461072342 i,c1(i)= 171 -1.4511022539176524 i,c1(i)= 172 0.0000000000000000 i,c1(i)= 173 4.3349142547912320E-002 i,c1(i)= 174 0.0000000000000000 i,c1(i)= 175 0.0000000000000000 i,c1(i)= 178 0.0000000000000000 i,c1(i)= 179 -1.0402368791185770 i,c1(i)= 180 -1.4249768700854151 i,c1(i)= 177 1.4249768700854151 i,c1(i)= 178 0.0000000000000000 i,c1(i)= 179 -1.0402368791185770 i,c1(i)= 176 -1.0402368791185770 i,c1(i)= 177 1.4249768700854151 i,c1(i)= 178 0.0000000000000000 i,c1(i)= 180 -1.4249768700854151 i,c1(i)= 179 -1.0402368791185770 i,c1(i)= 180 -1.4249768700854151 i,c1(i)= 2 -4.3349142547912320E-002 i,c1(i)= 3 0.0000000000000000 i,c1(i)= 4 0.0000000000000000 i,c1(i)= 5 1.0402368791185770 i,c1(i)= 6 1.4249768700854151 i,c1(i)= 7 0.0000000000000000 i,c1(i)= 8 1.0402368791185770 i,c1(i)= 9 -1.4249768700854151 i,c1(i)= 10 1.8345494645720868E-008 i,c1(i)= 11 -0.19359839283153590 i,c1(i)= 12 6.3757071357945087E-010 i,c1(i)= 13 -9.1727408876060143E-009 i,c1(i)= 14 0.92892029170375279 i,c1(i)= 15 1.4504655879667596 i,c1(i)= 16 -9.1727535913438441E-009 i,c1(i)= 17 0.92892028989032227 i,c1(i)= 18 -1.4504655886043418 i,c1(i)= 19 3.6690989291441737E-008 i,c1(i)= 20 -0.34384764311515953 i,c1(i)= 21 1.2751414271589017E-009 i,c1(i)= 22 -1.8345481775212029E-008 i,c1(i)= 23 0.81760370428892848 i,c1(i)= 24 1.4759543058481042 i,c1(i)= 25 -1.8345507182687688E-008 i,c1(i)= 26 0.81760370066206745 i,c1(i)= 27 -1.4759543071232684 i,c1(i)= 28 3.8516681310481033E-008 i,c1(i)= 29 -0.47135212450715180 i,c1(i)= 30 1.2371765631968792E-009 i,c1(i)= 31 -1.9258285178395999E-008 i,c1(i)= 32 0.68627708291579104 i,c1(i)= 33 1.4850119050234325 i,c1(i)= 34 -1.9258395790979374E-008 i,c1(i)= 35 0.68627707937261395 i,c1(i)= 36 -1.4850119062606226 i,c1(i)= 37 3.8277398001185125E-008 i,c1(i)= 38 -0.59601350978769019 i,c1(i)= 39 1.1147697520421726E-009 i,c1(i)= 40 -1.9138596396027204E-008 i,c1(i)= 41 0.55244920729786462 i,c1(i)= 42 1.4920156143605086 i,c1(i)= 43 -1.9138801276389534E-008 i,c1(i)= 44 0.55244920407551057 i,c1(i)= 45 -1.4920156154752804 i,c1(i)= 46 4.0954892379244117E-008 i,c1(i)= 47 -0.59626605926849130 i,c1(i)= 48 7.8279886560015855E-010 i,c1(i)= 49 -2.0486307842660475E-008 i,c1(i)= 50 0.41930195492957845 i,c1(i)= 51 1.5575958090908499 i,c1(i)= 52 -2.0468584390912623E-008 i,c1(i)= 53 0.41930195271439658 i,c1(i)= 54 -1.5575958098736462 i,c1(i)= 55 4.4465751810833081E-008 i,c1(i)= 56 -0.56097322709222475 i,c1(i)= 57 3.9095252907605692E-010 i,c1(i)= 58 -2.2253276497580045E-008 i,c1(i)= 59 0.28634916634690383 i,c1(i)= 60 1.6399121425049819 i,c1(i)= 61 -2.2212475399467977E-008 i,c1(i)= 62 0.28634916533499394 i,c1(i)= 63 -1.6399121428959289 i,c1(i)= 64 4.9367537940373004E-008 i,c1(i)= 65 -0.43339706345453727 i,c1(i)= 66 1.4781993913118351E-010 i,c1(i)= 67 -2.4677863765037534E-008 i,c1(i)= 68 0.19163931010908503 i,c1(i)= 69 1.6985668593652590 i,c1(i)= 70 -2.4689674344498074E-008 i,c1(i)= 71 0.19163930965852582 i,c1(i)= 72 -1.6985668595130692 i,c1(i)= 73 5.4964787418888409E-008 i,c1(i)= 74 -0.25967923408613935 i,c1(i)= 75 -2.0955777524075725E-011 i,c1(i)= 76 -2.7431260338763978E-008 i,c1(i)= 77 0.11605092004369411 i,c1(i)= 78 1.7453907679486087 i,c1(i)= 79 -2.7533527257765534E-008 i,c1(i)= 80 0.11605091983352503 i,c1(i)= 81 -1.7453907679276381 i,c1(i)= 82 5.7228827574067392E-008 i,c1(i)= 83 -8.6688739097664114E-002 i,c1(i)= 84 -1.0550696686686478E-010 i,c1(i)= 85 -2.8555524991372528E-008 i,c1(i)= 86 3.9157926614488150E-002 i,c1(i)= 87 1.7662253157939121 i,c1(i)= 88 -2.8673302719984336E-008 i,c1(i)= 89 3.9157926398702712E-002 i,c1(i)= 90 -1.7662253156883905 i,c1(i)= 91 5.6826300270577262E-008 i,c1(i)= 92 8.5719888386872917E-002 i,c1(i)= 93 -1.2267853435967770E-010 i,c1(i)= 94 -2.8376484107086770E-008 i,c1(i)= 95 -3.8778749505769851E-002 i,c1(i)= 96 1.7662683750487789 i,c1(i)= 97 -2.8449816221364210E-008 i,c1(i)= 98 -3.8778749923976827E-002 i,c1(i)= 99 -1.7662683749260897 i,c1(i)= 100 3.7278270987622759E-008 i,c1(i)= 101 0.25836740739876107 i,c1(i)= 102 -7.3430356312866795E-011 i,c1(i)= 103 -1.8608523704808457E-008 i,c1(i)= 104 -0.11549669115058950 i,c1(i)= 105 1.7457197565977522 i,c1(i)= 106 -1.8669747333658805E-008 i,c1(i)= 107 -0.11549669154282277 i,c1(i)= 108 -1.7457197565243123 i,c1(i)= 109 -6.2016357696621200E-009 i,c1(i)= 110 0.43131354081983764 i,c1(i)= 111 5.8842503658473848E-011 i,c1(i)= 112 3.1455860949605222E-009 i,c1(i)= 113 -0.19069121470111089 i,c1(i)= 114 1.6994315410143592 i,c1(i)= 115 3.0560495404031674E-009 i,c1(i)= 116 -0.19069121478187645 i,c1(i)= 117 -1.6994315410731888 i,c1(i)= 118 -2.2528611702338846E-008 i,c1(i)= 119 0.55935418639327739 i,c1(i)= 120 3.0517991974818371E-010 i,c1(i)= 121 1.1309394798073882E-008 i,c1(i)= 122 -0.28452033465412113 i,c1(i)= 123 1.6411486787318303 i,c1(i)= 124 1.1219216706542702E-008 i,c1(i)= 125 -0.28452033404805382 i,c1(i)= 126 -1.6411486790369938 i,c1(i)= 127 1.5450274014200697E-008 i,c1(i)= 128 0.59758385627144317 i,c1(i)= 129 7.7964644807462969E-010 i,c1(i)= 130 -7.7073986921239804E-009 i,c1(i)= 131 -0.41561864741210824 i,c1(i)= 132 1.5588765230510302 i,c1(i)= 133 -7.7428755431626254E-009 i,c1(i)= 134 -0.41561864536847776 i,c1(i)= 135 -1.5588765238306563 i,c1(i)= 136 4.5102471129359087E-008 i,c1(i)= 137 0.59943894831040134 i,c1(i)= 138 1.1593703176771979E-009 i,c1(i)= 139 -2.2553746486570235E-008 i,c1(i)= 140 -0.54743809796187359 i,c1(i)= 141 1.4933337410845013 i,c1(i)= 142 -2.2548724855098620E-008 i,c1(i)= 143 -0.54743809474469907 i,c1(i)= 144 -1.4933337422438524 i,c1(i)= 145 4.5611258139683085E-008 i,c1(i)= 146 0.47398301791213304 i,c1(i)= 147 1.2074948817461900E-009 i,c1(i)= 148 -2.2803534345885706E-008 i,c1(i)= 149 -0.68178153078286108 i,c1(i)= 150 1.4863437671179225 i,c1(i)= 151 -2.2807723884841791E-008 i,c1(i)= 152 -0.68178152731620978 i,c1(i)= 153 -1.4863437683254155 i,c1(i)= 154 4.3639117825235738E-008 i,c1(i)= 155 0.34567097782073736 i,c1(i)= 156 1.1844684682386992E-009 i,c1(i)= 157 -2.1813695998683683E-008 i,c1(i)= 158 -0.81377891359715160 i,c1(i)= 159 1.4772276365654085 i,c1(i)= 160 -2.1825421810686460E-008 i,c1(i)= 161 -0.81377891010287007 i,c1(i)= 162 -1.4772276377498894 i,c1(i)= 163 2.1819558912617892E-008 i,c1(i)= 164 0.19451006018432498 i,c1(i)= 165 5.9223423411935020E-010 i,c1(i)= 166 -1.0906847999341853E-008 i,c1(i)= 167 -0.92700789635786429 i,c1(i)= 168 1.4511022533254119 i,c1(i)= 169 -1.0912710905343241E-008 i,c1(i)= 170 -0.92700789461072342 i,c1(i)= 171 -1.4511022539176524 i,c1(i)= 172 0.0000000000000000 i,c1(i)= 173 4.3349142547912320E-002 i,c1(i)= 174 0.0000000000000000 i,c1(i)= 175 0.0000000000000000 i,c1(i)= 176 -1.0402368791185770 i,c1(i)= 177 1.4249768700854151 i,c1(i)= 178 0.0000000000000000 i,c1(i)= 179 -1.0402368791185770 i,c1(i)= 180 -1.4249768700854151 neb: sum0= 9.5640811874404732E-003 180 neb: Initial Path Energy neb: ----------------------- neb: 1 -75.970000166349976 neb: 2 -75.972908435475958 neb: 3 -75.973948140147243 neb: 4 -75.973964711327042 neb: 5 -75.973943435056967 neb: 6 -75.971432111295783 neb: 7 -75.963155329781884 neb: 8 -75.948249357616021 neb: 9 -75.931648105539423 neb: 10 -75.921632085821827 neb: 11 -75.921603468347683 neb: 12 -75.931542590737763 neb: 13 -75.948029918327819 neb: 14 -75.962949488214548 neb: 15 -75.971350494211592 neb: 16 -75.973936322743953 neb: 17 -75.973962733111378 neb: 18 -75.973950353792503 neb: 19 -75.972906735539055 neb: 20 -75.970000163960066 XYZ FILE for bead_list:bead_list ------------------------------------------ 3 energy= -75.970000166349976 O 0.000000 -0.022939 0.000000 H 0.000000 0.550469 0.754065 H 0.000000 0.550469 -0.754065 3 energy= -75.972908435475958 O 0.000000 -0.102448 0.000000 H -0.000000 0.491563 0.767553 H -0.000000 0.491563 -0.767553 3 energy= -75.973948140147243 O 0.000000 -0.181956 0.000000 H -0.000000 0.432657 0.781041 H -0.000000 0.432657 -0.781041 3 energy= -75.973964711327042 O 0.000000 -0.249429 0.000000 H -0.000000 0.363162 0.785834 H -0.000000 0.363162 -0.785834 3 energy= -75.973943435056967 O 0.000000 -0.315397 0.000000 H -0.000000 0.292343 0.789540 H -0.000000 0.292343 -0.789540 3 energy= -75.971432111295783 O 0.000000 -0.315530 0.000000 H -0.000000 0.221885 0.824244 H -0.000000 0.221885 -0.824244 3 energy= -75.963155329781884 O 0.000000 -0.296854 0.000000 H -0.000000 0.151529 0.867804 H -0.000000 0.151529 -0.867804 3 energy= -75.948249357616021 O 0.000000 -0.229344 0.000000 H -0.000000 0.101411 0.898843 H -0.000000 0.101411 -0.898843 3 energy= -75.931648105539423 O 0.000000 -0.137416 -0.000000 H -0.000000 0.061411 0.923621 H -0.000000 0.061411 -0.923621 3 energy= -75.921632085821827 O 0.000000 -0.045874 -0.000000 H -0.000000 0.020721 0.934646 H -0.000000 0.020721 -0.934646 3 energy= -75.921603468347683 O 0.000000 0.045361 -0.000000 H -0.000000 -0.020521 0.934669 H -0.000000 -0.020521 -0.934669 3 energy= -75.931542590737763 O 0.000000 0.136722 -0.000000 H -0.000000 -0.061118 0.923795 H -0.000000 -0.061118 -0.923795 3 energy= -75.948029918327819 O -0.000000 0.228241 0.000000 H 0.000000 -0.100909 0.899300 H 0.000000 -0.100909 -0.899300 3 energy= -75.962949488214548 O -0.000000 0.295997 0.000000 H 0.000000 -0.150562 0.868458 H 0.000000 -0.150562 -0.868458 3 energy= -75.971350494211592 O 0.000000 0.316228 0.000000 H -0.000000 -0.219936 0.824922 H -0.000000 -0.219936 -0.824922 3 energy= -75.973936322743953 O 0.000000 0.317209 0.000000 H -0.000000 -0.289692 0.790238 H -0.000000 -0.289692 -0.790238 3 energy= -75.973962733111378 O 0.000000 0.250821 0.000000 H -0.000000 -0.360783 0.786539 H -0.000000 -0.360783 -0.786539 3 energy= -75.973950353792503 O 0.000000 0.182921 0.000000 H -0.000000 -0.430633 0.781715 H -0.000000 -0.430633 -0.781715 3 energy= -75.972906735539055 O 0.000000 0.102930 0.000000 H -0.000000 -0.490551 0.767890 H -0.000000 -0.490551 -0.767890 3 energy= -75.970000163960066 O 0.000000 0.022939 0.000000 H 0.000000 -0.550469 0.754065 H 0.000000 -0.550469 -0.754065 Path Energy, Path Distance, |G_neb|: -312.10118685209983 4.1087544082966190 9.7796120513241588E-002 neb: iteration # 1 1 neb: using fixed point neb: ||,= 4.8898060256620792E-003 9.5640811874404732E-003 neb: running internal beads neb: running bead 2 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.730D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223979 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1194461 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9735719747 6.29D-02 3.04D-02 126.7 2 -75.9738734750 1.94D-03 7.61D-04 126.9 3 -75.9738738806 1.60D-05 1.09D-05 127.1 Total DFT energy = -75.973873880601 One electron energy = -122.201227792472 Coulomb energy = 44.877382706325 Exchange-Corr. energy = -7.545621873635 Nuclear repulsion energy = 8.895593079181 Numeric. integr. density = 10.000001357353 Total iterative time = 0.6s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.792124D-01 MO Center= -9.4D-08, 1.2D-01, 3.1D-10, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.683206 1 O s 1 -0.225991 1 O s 2 0.216419 1 O s Vector 3 Occ=2.000000D+00 E=-4.941402D-01 MO Center= 1.6D-08, 1.3D-01, 5.1D-11, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.408271 1 O pz 9 0.345311 1 O pz 10 0.232368 2 H s 12 -0.232368 3 H s 11 0.210442 2 H s 13 -0.210442 3 H s Vector 4 Occ=2.000000D+00 E=-3.279464D-01 MO Center= 1.9D-07, -2.1D-01, 2.5D-10, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 -0.479014 1 O s 8 0.471751 1 O py 4 0.436655 1 O py Vector 5 Occ=2.000000D+00 E=-2.573724D-01 MO Center= 1.8D-10, -1.1D-01, 3.9D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623570 1 O px 3 0.530347 1 O px Vector 6 Occ=0.000000D+00 E= 8.964481D-02 MO Center= 6.1D-09, 5.5D-01, 4.8D-09, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.956241 1 O s 11 -0.804422 2 H s 13 -0.804422 3 H s 8 0.473423 1 O py 4 0.267363 1 O py Vector 7 Occ=0.000000D+00 E= 1.793809D-01 MO Center= -1.7D-08, 4.8D-01, -4.5D-09, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.053106 2 H s 13 -1.053106 3 H s 9 -0.731035 1 O pz 5 -0.371329 1 O pz Vector 8 Occ=0.000000D+00 E= 9.135302D-01 MO Center= -6.6D-09, 3.7D-01, -3.3D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.939892 2 H s 12 -0.939892 3 H s 11 -0.824938 2 H s 13 0.824938 3 H s 9 -0.257672 1 O pz 5 -0.207524 1 O pz Vector 9 Occ=0.000000D+00 E= 9.844211D-01 MO Center= -9.1D-09, 5.1D-01, 2.7D-09, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.940957 2 H s 12 0.940957 3 H s 11 -0.568902 2 H s 13 -0.568902 3 H s 4 -0.324869 1 O py 8 -0.154177 1 O py Vector 10 Occ=0.000000D+00 E= 1.438383D+00 MO Center= -1.9D-08, -1.1D-01, 3.9D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024636 1 O px 7 -0.970725 1 O px Vector 11 Occ=0.000000D+00 E= 1.527564D+00 MO Center= 1.2D-07, -2.8D-01, -3.2D-10, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.175318 1 O py 4 -0.982889 1 O py 10 -0.324636 2 H s 12 -0.324636 3 H s 6 0.165109 1 O s Vector 12 Occ=0.000000D+00 E= 1.642695D+00 MO Center= 4.5D-08, -1.7D-01, 1.2D-09, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.424718 1 O pz 5 -1.035372 1 O pz 11 -0.468272 2 H s 13 0.468272 3 H s 10 -0.194088 2 H s 12 0.194088 3 H s Vector 13 Occ=0.000000D+00 E= 2.735760D+00 MO Center= -1.4D-08, 7.5D-02, 5.8D-11, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.941978 1 O s 2 -1.629093 1 O s 8 0.491202 1 O py 11 -0.343094 2 H s 13 -0.343094 3 H s 10 -0.284493 2 H s 12 -0.284493 3 H s 4 -0.155844 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.212841 0.000000 -0.000000 0.005151 -0.000000 2 H -0.000000 0.945927 1.468024 0.000000 -0.002576 -0.005732 3 H -0.000000 0.945927 -1.468024 0.000000 -0.002576 0.005732 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 2 neb: final energy -75.973873880601161 neb: running bead 3 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.573D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223979 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1194461 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9739569267 7.16D-03 3.39D-03 127.5 2 -75.9739606688 2.24D-05 1.35D-05 127.7 Total DFT energy = -75.973960668776 One electron energy = -122.096070549764 Coulomb energy = 44.825867767035 Exchange-Corr. energy = -7.540950749866 Nuclear repulsion energy = 8.837192863819 Numeric. integr. density = 10.000001464043 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.764459D-01 MO Center= -2.0D-08, 4.3D-02, 5.0D-10, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.685114 1 O s 1 -0.226272 1 O s 2 0.216686 1 O s Vector 3 Occ=2.000000D+00 E=-4.920522D-01 MO Center= 7.9D-09, 6.2D-02, 1.1D-10, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.407419 1 O pz 9 0.346359 1 O pz 10 0.231141 2 H s 12 -0.231141 3 H s 11 0.211854 2 H s 13 -0.211854 3 H s Vector 4 Occ=2.000000D+00 E=-3.277806D-01 MO Center= 1.2D-07, -2.8D-01, 7.6D-10, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 -0.477634 1 O s 8 0.471320 1 O py 4 0.436167 1 O py Vector 5 Occ=2.000000D+00 E=-2.570770D-01 MO Center= -5.7D-08, -1.8D-01, 6.9D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623353 1 O px 3 0.530576 1 O px Vector 6 Occ=0.000000D+00 E= 8.738394D-02 MO Center= -2.4D-08, 4.8D-01, -1.2D-09, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.946621 1 O s 11 -0.799653 2 H s 13 -0.799653 3 H s 8 0.474974 1 O py 4 0.269595 1 O py Vector 7 Occ=0.000000D+00 E= 1.766353D-01 MO Center= -8.4D-09, 4.0D-01, 8.6D-10, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.041576 2 H s 13 -1.041576 3 H s 9 -0.729270 1 O pz 5 -0.372743 1 O pz Vector 8 Occ=0.000000D+00 E= 9.116957D-01 MO Center= -3.6D-09, 3.0D-01, -3.0D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.937614 2 H s 12 -0.937614 3 H s 11 -0.832520 2 H s 13 0.832520 3 H s 9 -0.240820 1 O pz 5 -0.209025 1 O pz Vector 9 Occ=0.000000D+00 E= 9.771485D-01 MO Center= 1.7D-08, 4.5D-01, 2.2D-09, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.936960 2 H s 12 0.936960 3 H s 11 -0.575748 2 H s 13 -0.575748 3 H s 4 -0.322093 1 O py Vector 10 Occ=0.000000D+00 E= 1.438366D+00 MO Center= 2.7D-09, -1.8D-01, 6.9D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024518 1 O px 7 -0.970865 1 O px Vector 11 Occ=0.000000D+00 E= 1.528590D+00 MO Center= 5.8D-08, -3.5D-01, 7.7D-10, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.171331 1 O py 4 -0.983515 1 O py 10 -0.322838 2 H s 12 -0.322838 3 H s 6 0.156115 1 O s Vector 12 Occ=0.000000D+00 E= 1.643275D+00 MO Center= 2.3D-08, -2.5D-01, 8.7D-10, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.421140 1 O pz 5 -1.034782 1 O pz 11 -0.456761 2 H s 13 0.456761 3 H s 10 -0.199343 2 H s 12 0.199343 3 H s Vector 13 Occ=0.000000D+00 E= 2.731193D+00 MO Center= -1.2D-08, 3.4D-03, 4.6D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.928802 1 O s 2 -1.626781 1 O s 8 0.486169 1 O py 11 -0.339159 2 H s 13 -0.339159 3 H s 10 -0.281108 2 H s 12 -0.281108 3 H s 4 -0.156753 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.348457 0.000000 0.000000 -0.000335 -0.000000 2 H -0.000000 0.816367 1.478912 -0.000000 0.000167 -0.000946 3 H -0.000000 0.816367 -1.478912 -0.000000 0.000167 0.000946 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 3 neb: final energy -75.973960668776428 neb: running bead 4 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.875D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223979 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1194461 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9739650236 8.04D-04 3.63D-04 128.1 2 -75.9739650835 2.56D-05 1.06D-05 128.3 Total DFT energy = -75.973965083536 One electron energy = -122.090628362448 Coulomb energy = 44.824981814557 Exchange-Corr. energy = -7.540759652990 Nuclear repulsion energy = 8.832441117344 Numeric. integr. density = 10.000001581744 Total iterative time = 0.4s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.756748D-01 MO Center= -5.8D-08, -2.4D-02, 4.9D-10, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.685462 1 O s 1 -0.226370 1 O s 2 0.216777 1 O s Vector 3 Occ=2.000000D+00 E=-4.926990D-01 MO Center= 3.1D-08, -5.0D-03, 9.3D-11, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.407117 1 O pz 9 0.346009 1 O pz 10 0.231208 2 H s 12 -0.231208 3 H s 11 0.211292 2 H s 13 -0.211292 3 H s Vector 4 Occ=2.000000D+00 E=-3.266100D-01 MO Center= 5.0D-07, -3.4D-01, 7.4D-10, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 -0.476037 1 O s 8 0.472638 1 O py 4 0.436776 1 O py Vector 5 Occ=2.000000D+00 E=-2.567813D-01 MO Center= -2.3D-07, -2.5D-01, 6.7D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623413 1 O px 3 0.530512 1 O px Vector 6 Occ=0.000000D+00 E= 8.727265D-02 MO Center= -1.3D-07, 4.1D-01, -1.2D-09, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.947491 1 O s 11 -0.799781 2 H s 13 -0.799781 3 H s 8 0.473411 1 O py 4 0.268880 1 O py Vector 7 Occ=0.000000D+00 E= 1.767779D-01 MO Center= -3.4D-08, 3.3D-01, 9.1D-10, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.040297 2 H s 13 -1.040297 3 H s 9 -0.730042 1 O pz 5 -0.372772 1 O pz Vector 8 Occ=0.000000D+00 E= 9.137120D-01 MO Center= -1.4D-08, 2.3D-01, -3.3D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.938101 2 H s 12 -0.938101 3 H s 11 -0.830330 2 H s 13 0.830330 3 H s 9 -0.240548 1 O pz 5 -0.211790 1 O pz Vector 9 Occ=0.000000D+00 E= 9.744161D-01 MO Center= 2.1D-08, 3.8D-01, 2.5D-09, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.936832 2 H s 12 0.936832 3 H s 11 -0.576803 2 H s 13 -0.576803 3 H s 4 -0.317937 1 O py Vector 10 Occ=0.000000D+00 E= 1.438621D+00 MO Center= 7.5D-08, -2.5D-01, 6.7D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024551 1 O px 7 -0.970826 1 O px Vector 11 Occ=0.000000D+00 E= 1.527366D+00 MO Center= 2.1D-07, -4.1D-01, 7.4D-10, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.168485 1 O py 4 -0.984832 1 O py 10 -0.318431 2 H s 12 -0.318431 3 H s 6 0.156273 1 O s Vector 12 Occ=0.000000D+00 E= 1.644802D+00 MO Center= 9.1D-08, -3.2D-01, 8.4D-10, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.424271 1 O pz 5 -1.034588 1 O pz 11 -0.454623 2 H s 13 0.454623 3 H s 10 -0.203070 2 H s 12 0.203070 3 H s Vector 13 Occ=0.000000D+00 E= 2.730154D+00 MO Center= -3.7D-08, -6.4D-02, 4.5D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.927300 1 O s 2 -1.626755 1 O s 8 0.480978 1 O py 11 -0.339880 2 H s 13 -0.339880 3 H s 10 -0.278047 2 H s 12 -0.278047 3 H s 4 -0.155201 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.472581 0.000000 0.000000 0.000291 -0.000000 2 H -0.000000 0.685829 1.484895 -0.000000 -0.000145 0.000230 3 H -0.000000 0.685829 -1.484895 -0.000000 -0.000145 -0.000230 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 4 neb: final energy -75.973965083536370 neb: running bead 5 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.875D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223979 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1194461 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9739524558 2.94D-03 1.58D-03 129.0 2 -75.9739532867 7.86D-06 4.25D-06 129.2 Total DFT energy = -75.973953286651 One electron energy = -122.089600026317 Coulomb energy = 44.826191622344 Exchange-Corr. energy = -7.540762194191 Nuclear repulsion energy = 8.830217311513 Numeric. integr. density = 10.000001671493 Total iterative time = 0.8s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.750467D-01 MO Center= -5.8D-08, -8.6D-02, 5.0D-10, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.685720 1 O s 1 -0.226452 1 O s 2 0.216853 1 O s Vector 3 Occ=2.000000D+00 E=-4.933917D-01 MO Center= 3.1D-08, -6.7D-02, -1.4D-10, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.406863 1 O pz 9 0.345640 1 O pz 10 0.231317 2 H s 12 -0.231317 3 H s 11 0.210705 2 H s 13 -0.210705 3 H s Vector 4 Occ=2.000000D+00 E=-3.254985D-01 MO Center= 5.0D-07, -4.0D-01, 6.3D-10, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 -0.474566 1 O s 8 0.473913 1 O py 4 0.437374 1 O py Vector 5 Occ=2.000000D+00 E=-2.565087D-01 MO Center= -2.3D-07, -3.1D-01, 6.2D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623479 1 O px 3 0.530442 1 O px Vector 6 Occ=0.000000D+00 E= 8.724802D-02 MO Center= -1.3D-07, 3.4D-01, -2.1D-09, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.948690 1 O s 11 -0.800075 2 H s 13 -0.800075 3 H s 8 0.471845 1 O py 4 0.268106 1 O py Vector 7 Occ=0.000000D+00 E= 1.770258D-01 MO Center= -3.4D-08, 2.7D-01, 2.3D-09, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.039558 2 H s 13 -1.039558 3 H s 9 -0.730848 1 O pz 5 -0.372741 1 O pz Vector 8 Occ=0.000000D+00 E= 9.157315D-01 MO Center= -1.4D-08, 1.7D-01, 3.3D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.938646 2 H s 12 -0.938646 3 H s 11 -0.827965 2 H s 13 0.827965 3 H s 9 -0.240907 1 O pz 5 -0.214405 1 O pz Vector 9 Occ=0.000000D+00 E= 9.720692D-01 MO Center= 2.0D-08, 3.2D-01, -4.3D-09, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.936843 2 H s 12 0.936843 3 H s 11 -0.577561 2 H s 13 -0.577561 3 H s 4 -0.314083 1 O py Vector 10 Occ=0.000000D+00 E= 1.438866D+00 MO Center= 7.6D-08, -3.1D-01, 6.2D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024587 1 O px 7 -0.970783 1 O px Vector 11 Occ=0.000000D+00 E= 1.526169D+00 MO Center= 2.1D-07, -4.7D-01, 8.0D-10, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.165924 1 O py 4 -0.986046 1 O py 10 -0.314303 2 H s 12 -0.314303 3 H s 6 0.156751 1 O s Vector 12 Occ=0.000000D+00 E= 1.646267D+00 MO Center= 9.1D-08, -3.8D-01, 6.5D-10, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.427444 1 O pz 5 -1.034417 1 O pz 11 -0.453035 2 H s 13 0.453035 3 H s 10 -0.206470 2 H s 12 0.206470 3 H s Vector 13 Occ=0.000000D+00 E= 2.729343D+00 MO Center= -3.7D-08, -1.3D-01, 4.6D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.926373 1 O s 2 -1.626815 1 O s 8 0.476227 1 O py 11 -0.340713 2 H s 13 -0.340713 3 H s 10 -0.275268 2 H s 12 -0.275268 3 H s 4 -0.153681 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.588711 0.000000 0.000000 0.001111 -0.000000 2 H -0.000000 0.563299 1.490156 -0.000000 -0.000556 0.001158 3 H -0.000000 0.563299 -1.490156 -0.000000 -0.000556 -0.001158 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 5 neb: final energy -75.973953286650570 neb: running bead 6 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.913D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223979 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1194461 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9716003095 2.49D-02 1.29D-02 129.8 2 -75.9716498752 8.85D-05 5.78D-05 130.0 Total DFT energy = -75.971649875199 One electron energy = -122.190453443841 Coulomb energy = 44.907242723736 Exchange-Corr. energy = -7.545846677631 Nuclear repulsion energy = 8.857407522537 Numeric. integr. density = 9.999998667383 Total iterative time = 0.6s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.669784D-01 MO Center= -7.4D-08, -1.2D-01, 8.9D-10, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.687477 1 O s 1 -0.227460 1 O s 2 0.217810 1 O s Vector 3 Occ=2.000000D+00 E=-5.068939D-01 MO Center= 3.6D-08, -1.1D-01, -3.0D-10, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.403740 1 O pz 9 0.338875 1 O pz 10 0.233975 2 H s 12 -0.233975 3 H s 11 0.200047 2 H s 13 -0.200047 3 H s Vector 4 Occ=2.000000D+00 E=-3.062775D-01 MO Center= 6.4D-07, -4.3D-01, 5.6D-10, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.497036 1 O py 4 0.448500 1 O py 6 -0.448448 1 O s Vector 5 Occ=2.000000D+00 E=-2.518441D-01 MO Center= -3.2D-07, -3.3D-01, 6.4D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.624971 1 O px 3 0.528867 1 O px Vector 6 Occ=0.000000D+00 E= 8.818813D-02 MO Center= -1.4D-07, 2.6D-01, -3.2D-09, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.979827 1 O s 11 -0.808101 2 H s 13 -0.808101 3 H s 8 0.440167 1 O py 4 0.251020 1 O py Vector 7 Occ=0.000000D+00 E= 1.844272D-01 MO Center= -4.5D-08, 2.1D-01, 3.6D-09, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.042456 2 H s 13 -1.042456 3 H s 9 -0.746190 1 O pz 5 -0.369840 1 O pz Vector 8 Occ=0.000000D+00 E= 9.357388D-01 MO Center= 3.8D-08, 2.6D-01, -2.7D-08, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.938046 2 H s 12 0.938046 3 H s 11 -0.585804 2 H s 13 -0.585804 3 H s 4 -0.250638 1 O py 8 -0.166608 1 O py Vector 9 Occ=0.000000D+00 E= 9.566025D-01 MO Center= -1.2D-08, 8.4D-02, 2.6D-08, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.949625 2 H s 12 -0.949625 3 H s 11 -0.781368 2 H s 13 0.781368 3 H s 5 -0.262969 1 O pz 9 -0.259550 1 O pz Vector 10 Occ=0.000000D+00 E= 1.443398D+00 MO Center= 3.4D-08, -3.3D-01, 6.4D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.025401 1 O px 7 -0.969824 1 O px Vector 11 Occ=0.000000D+00 E= 1.506760D+00 MO Center= 2.5D-07, -4.6D-01, 5.1D-10, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.124970 1 O py 4 -1.003755 1 O py 10 -0.245886 2 H s 12 -0.245886 3 H s 6 0.169599 1 O s Vector 12 Occ=0.000000D+00 E= 1.675227D+00 MO Center= 1.1D-07, -4.1D-01, 7.5D-10, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.493603 1 O pz 5 -1.030436 1 O pz 11 -0.438388 2 H s 13 0.438388 3 H s 10 -0.267042 2 H s 12 0.267042 3 H s Vector 13 Occ=0.000000D+00 E= 2.720410D+00 MO Center= -2.8D-08, -1.7D-01, 6.6D-10, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.922337 1 O s 2 -1.629226 1 O s 8 0.399704 1 O py 11 -0.357853 2 H s 13 -0.357853 3 H s 10 -0.231983 2 H s 12 -0.231983 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.619667 0.000000 0.000000 0.021298 0.000000 2 H -0.000000 0.410078 1.565682 -0.000000 -0.010649 0.010663 3 H -0.000000 0.410078 -1.565682 -0.000000 -0.010649 -0.010663 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 6 neb: final energy -75.971649875199120 neb: running bead 7 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.953D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223979 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1194461 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9647645150 3.90D-02 1.86D-02 130.4 2 -75.9649271609 1.44D-03 7.13D-04 130.6 3 -75.9649274151 4.42D-06 3.04D-06 130.8 Total DFT energy = -75.964927415100 One electron energy = -122.310045198175 Coulomb energy = 45.005287535119 Exchange-Corr. energy = -7.551297237783 Nuclear repulsion energy = 8.891127485739 Numeric. integr. density = 9.999998584907 Total iterative time = 0.7s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.574528D-01 MO Center= -1.8D-07, -1.3D-01, 2.0D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.688348 1 O s 1 -0.228402 1 O s 2 0.218720 1 O s Vector 3 Occ=2.000000D+00 E=-5.196933D-01 MO Center= 4.2D-08, -1.2D-01, -3.9D-11, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.400931 1 O pz 9 0.333334 1 O pz 10 0.235696 2 H s 12 -0.235696 3 H s 11 0.190278 2 H s 13 -0.190278 3 H s Vector 4 Occ=2.000000D+00 E=-2.851186D-01 MO Center= 4.2D-07, -4.3D-01, 2.0D-10, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.523947 1 O py 4 0.461352 1 O py 6 -0.413137 1 O s Vector 5 Occ=2.000000D+00 E=-2.460608D-01 MO Center= -5.7D-08, -3.1D-01, 1.8D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.626830 1 O px 3 0.526900 1 O px Vector 6 Occ=0.000000D+00 E= 8.703777D-02 MO Center= 8.8D-09, 1.9D-01, -6.5D-10, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.013488 1 O s 11 -0.811989 2 H s 13 -0.811989 3 H s 8 0.397897 1 O py 4 0.228549 1 O py Vector 7 Occ=0.000000D+00 E= 1.924972D-01 MO Center= -6.2D-08, 1.7D-01, 6.6D-10, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.050818 2 H s 13 -1.050818 3 H s 9 -0.761792 1 O pz 5 -0.365067 1 O pz Vector 8 Occ=0.000000D+00 E= 8.928343D-01 MO Center= -3.8D-07, 2.2D-01, -1.2D-09, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.932882 2 H s 12 0.932882 3 H s 11 -0.600584 2 H s 13 -0.600584 3 H s 4 -0.186728 1 O py 8 -0.172245 1 O py Vector 9 Occ=0.000000D+00 E= 1.007738D+00 MO Center= -9.9D-09, 2.6D-02, 8.9D-10, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.957085 2 H s 12 -0.957085 3 H s 11 -0.736789 2 H s 13 0.736789 3 H s 5 -0.326728 1 O pz 9 -0.262786 1 O pz Vector 10 Occ=0.000000D+00 E= 1.449028D+00 MO Center= 4.8D-07, -3.1D-01, 1.8D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.026413 1 O px 7 -0.968624 1 O px Vector 11 Occ=0.000000D+00 E= 1.491353D+00 MO Center= 9.2D-08, -4.1D-01, 1.9D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.081220 1 O py 4 1.016908 1 O py 10 0.178690 2 H s 12 0.178690 3 H s 6 -0.172301 1 O s Vector 12 Occ=0.000000D+00 E= 1.718268D+00 MO Center= 1.5D-07, -4.2D-01, 2.0D-10, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.582204 1 O pz 5 -1.021314 1 O pz 11 -0.423242 2 H s 13 0.423242 3 H s 10 -0.349981 2 H s 12 0.349981 3 H s Vector 13 Occ=0.000000D+00 E= 2.712564D+00 MO Center= 9.1D-08, -1.8D-01, 1.7D-10, r^2= 7.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.914978 1 O s 2 -1.629802 1 O s 11 -0.373305 2 H s 13 -0.373305 3 H s 8 0.319240 1 O py 10 -0.189394 2 H s 12 -0.189394 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.593985 0.000000 -0.000000 0.041449 -0.000000 2 H -0.000000 0.291649 1.639557 0.000000 -0.020724 0.017863 3 H -0.000000 0.291649 -1.639557 0.000000 -0.020724 -0.017863 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 7 neb: final energy -75.964927415099709 neb: running bead 8 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.993D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223979 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1194461 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9475264717 2.12D-02 1.26D-02 131.3 2 -75.9475507471 3.14D-05 1.31D-05 131.5 Total DFT energy = -75.947550747098 One electron energy = -122.740818157118 Coulomb energy = 45.285865202585 Exchange-Corr. energy = -7.569003562236 Nuclear repulsion energy = 9.076405769672 Numeric. integr. density = 9.999999656347 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.448696D-01 MO Center= -4.7D-08, -8.1D-02, 4.4D-11, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.685386 1 O s 1 -0.229563 1 O s 2 0.219834 1 O s Vector 3 Occ=2.000000D+00 E=-5.415069D-01 MO Center= 5.4D-08, -8.9D-02, -4.3D-12, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.399663 1 O pz 9 0.325993 1 O pz 10 0.238623 2 H s 12 -0.238623 3 H s 11 0.173774 2 H s 13 -0.173774 3 H s Vector 4 Occ=2.000000D+00 E=-2.536875D-01 MO Center= 6.7D-07, -3.5D-01, 6.5D-11, r^2= 5.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.573185 1 O py 4 0.485547 1 O py 6 -0.325279 1 O s Vector 5 Occ=2.000000D+00 E=-2.366855D-01 MO Center= -2.1D-07, -2.3D-01, 4.8D-11, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.630586 1 O px 3 0.522910 1 O px Vector 6 Occ=0.000000D+00 E= 8.895454D-02 MO Center= 1.2D-08, 1.4D-01, -1.4D-10, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.091460 1 O s 11 -0.821743 2 H s 13 -0.821743 3 H s 8 0.300780 1 O py 4 0.173169 1 O py Vector 7 Occ=0.000000D+00 E= 2.089708D-01 MO Center= -9.8D-08, 1.4D-01, 1.2D-10, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.089574 2 H s 13 -1.089574 3 H s 9 -0.786239 1 O pz 5 -0.350898 1 O pz Vector 8 Occ=0.000000D+00 E= 8.356488D-01 MO Center= -3.5D-07, 1.8D-01, -1.6D-10, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.921703 2 H s 12 0.921703 3 H s 11 -0.617653 2 H s 13 -0.617653 3 H s 8 -0.158656 1 O py Vector 9 Occ=0.000000D+00 E= 1.112809D+00 MO Center= -1.5D-09, -4.8D-03, 8.4D-11, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.960252 2 H s 12 -0.960252 3 H s 11 -0.665364 2 H s 13 0.665364 3 H s 5 -0.452468 1 O pz 9 -0.254630 1 O pz Vector 10 Occ=0.000000D+00 E= 1.458926D+00 MO Center= 4.3D-07, -2.3D-01, 4.8D-11, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.028451 1 O px 7 -0.966182 1 O px Vector 11 Occ=0.000000D+00 E= 1.476739D+00 MO Center= -1.1D-07, -2.9D-01, 5.7D-11, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.027620 1 O py 8 -1.020878 1 O py 6 -0.157990 1 O s Vector 12 Occ=0.000000D+00 E= 1.814794D+00 MO Center= 2.3D-07, -3.5D-01, 5.9D-11, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.783123 1 O pz 5 -0.990620 1 O pz 10 -0.518686 2 H s 12 0.518686 3 H s 11 -0.426152 2 H s 13 0.426152 3 H s Vector 13 Occ=0.000000D+00 E= 2.714748D+00 MO Center= 2.3D-07, -1.4D-01, 4.4D-11, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.924456 1 O s 2 -1.631984 1 O s 11 -0.401663 2 H s 13 -0.401663 3 H s 8 0.203190 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.425766 0.000000 0.000000 0.065499 -0.000000 2 H -0.000000 0.192790 1.713131 -0.000000 -0.032749 0.011974 3 H -0.000000 0.192790 -1.713131 -0.000000 -0.032749 -0.011974 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 8 neb: final energy -75.947550747097793 neb: running bead 9 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.995D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223979 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1194461 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9322685787 1.95D-02 1.13D-02 131.9 2 -75.9323037074 7.09D-05 4.19D-05 132.1 Total DFT energy = -75.932303707389 One electron energy = -123.027489489948 Coulomb energy = 45.475530779945 Exchange-Corr. energy = -7.579422213098 Nuclear repulsion energy = 9.199077215711 Numeric. integr. density = 10.000001908702 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.332984D-01 MO Center= -3.0D-08, -4.3D-02, 7.5D-11, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.683885 1 O s 1 -0.230706 1 O s 2 0.220931 1 O s Vector 3 Occ=2.000000D+00 E=-5.536487D-01 MO Center= 6.6D-08, -5.5D-02, -3.8D-11, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.399442 1 O pz 9 0.324815 1 O pz 10 0.238348 2 H s 12 -0.238348 3 H s 11 0.163407 2 H s 13 -0.163407 3 H s Vector 4 Occ=2.000000D+00 E=-2.357010D-01 MO Center= 7.0D-07, -2.4D-01, 4.3D-11, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.609217 1 O py 4 0.504080 1 O py 6 -0.217740 1 O s Vector 5 Occ=2.000000D+00 E=-2.300983D-01 MO Center= -1.5D-07, -1.4D-01, 3.8D-11, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.633232 1 O px 3 0.520089 1 O px Vector 6 Occ=0.000000D+00 E= 9.025758D-02 MO Center= 1.9D-08, 9.4D-02, -2.8D-10, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.145308 1 O s 11 -0.823992 2 H s 13 -0.823992 3 H s 8 0.196898 1 O py 10 -0.167134 2 H s 12 -0.167134 3 H s Vector 7 Occ=0.000000D+00 E= 2.186808D-01 MO Center= -1.3D-07, 1.0D-01, 3.2D-10, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.114529 2 H s 13 -1.114529 3 H s 9 -0.801252 1 O pz 5 -0.339982 1 O pz Vector 8 Occ=0.000000D+00 E= 8.005493D-01 MO Center= -1.6D-07, 1.3D-01, -2.4D-10, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.909427 2 H s 12 0.909427 3 H s 11 -0.635307 2 H s 13 -0.635307 3 H s Vector 9 Occ=0.000000D+00 E= 1.191581D+00 MO Center= 1.9D-09, -5.3D-03, 1.4D-10, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.939319 2 H s 12 -0.939319 3 H s 11 -0.633491 2 H s 13 0.633491 3 H s 5 -0.557771 1 O pz 9 -0.188605 1 O pz Vector 10 Occ=0.000000D+00 E= 1.465922D+00 MO Center= 2.2D-07, -1.4D-01, 3.8D-11, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.029881 1 O px 7 -0.964450 1 O px Vector 11 Occ=0.000000D+00 E= 1.472442D+00 MO Center= -1.2D-07, -1.8D-01, 4.2D-11, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.030283 1 O py 8 -0.985566 1 O py Vector 12 Occ=0.000000D+00 E= 1.917775D+00 MO Center= 3.2D-07, -2.5D-01, 1.7D-11, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.961171 1 O pz 5 -0.950463 1 O pz 10 -0.674571 2 H s 12 0.674571 3 H s 11 -0.430500 2 H s 13 0.430500 3 H s Vector 13 Occ=0.000000D+00 E= 2.719889D+00 MO Center= 2.7D-07, -9.2D-02, 5.7D-11, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.929288 1 O s 2 -1.632166 1 O s 11 -0.418400 2 H s 13 -0.418400 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.265759 0.000000 -0.000000 0.056396 -0.000000 2 H -0.000000 0.121919 1.752607 0.000000 -0.028198 0.004107 3 H -0.000000 0.121919 -1.752607 0.000000 -0.028198 -0.004107 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 9 neb: final energy -75.932303707389252 neb: running bead 10 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.965D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223979 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1194461 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9217467985 1.45D-02 9.56D-03 132.4 2 -75.9217587226 1.37D-05 8.08D-06 132.7 Total DFT energy = -75.921758722647 One electron energy = -123.209807313857 Coulomb energy = 45.594349405517 Exchange-Corr. energy = -7.585428622638 Nuclear repulsion energy = 9.279127808331 Numeric. integr. density = 10.000000817673 Total iterative time = 0.4s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.247938D-01 MO Center= -2.7D-08, -1.2D-02, 9.9D-11, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.683423 1 O s 1 -0.231691 1 O s 2 0.221933 1 O s Vector 3 Occ=2.000000D+00 E=-5.606926D-01 MO Center= 7.2D-08, -1.8D-02, -5.8D-11, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.399708 1 O pz 9 0.326146 1 O pz 10 0.237026 2 H s 12 -0.237026 3 H s 11 0.156515 2 H s 13 -0.156515 3 H s Vector 4 Occ=2.000000D+00 E=-2.267775D-01 MO Center= 8.3D-07, -8.2D-02, 4.0D-11, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.632173 1 O py 4 0.516533 1 O py Vector 5 Occ=2.000000D+00 E=-2.262634D-01 MO Center= -2.3D-07, -4.6D-02, 3.9D-11, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.634854 1 O px 3 0.518355 1 O px Vector 6 Occ=0.000000D+00 E= 9.182507D-02 MO Center= 9.5D-09, 3.2D-02, -3.8D-10, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.179728 1 O s 11 -0.824254 2 H s 13 -0.824254 3 H s 10 -0.178203 2 H s 12 -0.178203 3 H s Vector 7 Occ=0.000000D+00 E= 2.244427D-01 MO Center= -1.6D-07, 3.6D-02, 4.6D-10, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.130093 2 H s 13 -1.130093 3 H s 9 -0.810574 1 O pz 5 -0.332633 1 O pz Vector 8 Occ=0.000000D+00 E= 7.810116D-01 MO Center= -1.3D-07, 4.6D-02, -3.0D-10, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.900742 2 H s 12 0.900742 3 H s 11 -0.648027 2 H s 13 -0.648027 3 H s Vector 9 Occ=0.000000D+00 E= 1.242950D+00 MO Center= 2.6D-09, -1.7D-03, 1.8D-10, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.911182 2 H s 12 -0.911182 3 H s 5 -0.631215 1 O pz 11 -0.620783 2 H s 13 0.620783 3 H s Vector 10 Occ=0.000000D+00 E= 1.470086D+00 MO Center= 2.2D-07, -4.6D-02, 3.9D-11, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.030755 1 O px 7 -0.963383 1 O px Vector 11 Occ=0.000000D+00 E= 1.470777D+00 MO Center= -1.5D-07, -5.9D-02, 4.0D-11, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.030838 1 O py 8 -0.965657 1 O py Vector 12 Occ=0.000000D+00 E= 2.010239D+00 MO Center= 3.8D-07, -9.3D-02, -7.0D-12, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 2.096505 1 O pz 5 -0.914518 1 O pz 10 -0.793195 2 H s 12 0.793195 3 H s 11 -0.437609 2 H s 13 0.437609 3 H s Vector 13 Occ=0.000000D+00 E= 2.724372D+00 MO Center= 2.7D-07, -3.1D-02, 7.1D-11, r^2= 8.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.933005 1 O s 2 -1.632168 1 O s 11 -0.428742 2 H s 13 -0.428742 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.087553 0.000000 -0.000000 0.021577 0.000000 2 H -0.000000 0.040594 1.773702 0.000000 -0.010788 -0.002826 3 H -0.000000 0.040594 -1.773702 0.000000 -0.010788 0.002826 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 10 neb: final energy -75.921758722647269 neb: running bead 11 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.959D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223979 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1194461 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9217057799 1.43D-02 9.47D-03 133.0 2 -75.9217175330 1.35D-05 8.21D-06 133.2 Total DFT energy = -75.921717533004 One electron energy = -123.210661207375 Coulomb energy = 45.594867124299 Exchange-Corr. energy = -7.585457398926 Nuclear repulsion energy = 9.279533948998 Numeric. integr. density = 10.000000837125 Total iterative time = 0.4s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.247645D-01 MO Center= -2.6D-08, 1.2D-02, 1.1D-10, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.683421 1 O s 1 -0.231695 1 O s 2 0.221938 1 O s Vector 3 Occ=2.000000D+00 E=-5.607243D-01 MO Center= 7.1D-08, 1.8D-02, -7.8D-11, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.399712 1 O pz 9 0.326152 1 O pz 10 0.237021 2 H s 12 -0.237021 3 H s 11 0.156485 2 H s 13 -0.156485 3 H s Vector 4 Occ=2.000000D+00 E=-2.267500D-01 MO Center= 8.2D-07, 8.1D-02, 2.9D-11, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.632259 1 O py 4 0.516581 1 O py Vector 5 Occ=2.000000D+00 E=-2.262517D-01 MO Center= -2.3D-07, 4.6D-02, 3.4D-11, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.634860 1 O px 3 0.518349 1 O px Vector 6 Occ=0.000000D+00 E= 9.183803D-02 MO Center= 9.4D-09, -3.2D-02, -4.0D-10, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.179874 1 O s 11 -0.824263 2 H s 13 -0.824263 3 H s 10 -0.178240 2 H s 12 -0.178240 3 H s Vector 7 Occ=0.000000D+00 E= 2.244664D-01 MO Center= -1.5D-07, -3.6D-02, 5.1D-10, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.130165 2 H s 13 -1.130165 3 H s 9 -0.810610 1 O pz 5 -0.332602 1 O pz Vector 8 Occ=0.000000D+00 E= 7.809433D-01 MO Center= -1.3D-07, -4.5D-02, -3.2D-10, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.900711 2 H s 12 0.900711 3 H s 11 -0.648064 2 H s 13 -0.648064 3 H s Vector 9 Occ=0.000000D+00 E= 1.243166D+00 MO Center= 2.6D-09, 1.7D-03, 2.0D-10, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.911051 2 H s 12 -0.911051 3 H s 5 -0.631515 1 O pz 11 -0.620740 2 H s 13 0.620740 3 H s Vector 10 Occ=0.000000D+00 E= 1.470100D+00 MO Center= 2.2D-07, 4.6D-02, 3.4D-11, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.030758 1 O px 7 -0.963379 1 O px Vector 11 Occ=0.000000D+00 E= 1.470770D+00 MO Center= -1.5D-07, 5.8D-02, 3.3D-11, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.030838 1 O py 8 -0.965585 1 O py Vector 12 Occ=0.000000D+00 E= 2.010646D+00 MO Center= 3.8D-07, 9.2D-02, -2.6D-11, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 2.097092 1 O pz 5 -0.914355 1 O pz 10 -0.793695 2 H s 12 0.793695 3 H s 11 -0.437661 2 H s 13 0.437661 3 H s Vector 13 Occ=0.000000D+00 E= 2.724395D+00 MO Center= 2.7D-07, 3.1D-02, 7.3D-11, r^2= 8.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.933036 1 O s 2 -1.632171 1 O s 11 -0.428789 2 H s 13 -0.428789 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 0.086188 0.000000 -0.000000 -0.021262 0.000000 2 H -0.000000 -0.040021 1.773758 0.000000 0.010631 -0.002867 3 H -0.000000 -0.040021 -1.773758 0.000000 0.010631 0.002867 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 11 neb: final energy -75.921717533003942 neb: running bead 12 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.939D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223979 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1194461 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9321807017 2.45D-02 1.47D-02 133.5 2 -75.9322317998 8.87D-05 5.41D-05 133.8 Total DFT energy = -75.932231799765 One electron energy = -123.003945661088 Coulomb energy = 45.465067429894 Exchange-Corr. energy = -7.578401074948 Nuclear repulsion energy = 9.185047506377 Numeric. integr. density = 10.000001936106 Total iterative time = 0.4s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.325910D-01 MO Center= -6.6D-08, 4.2D-02, -2.1D-10, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.684205 1 O s 1 -0.230718 1 O s 2 0.220919 1 O s Vector 3 Occ=2.000000D+00 E=-5.529269D-01 MO Center= 4.6D-08, 5.5D-02, 1.1D-10, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.399118 1 O pz 9 0.325148 1 O pz 10 0.238075 2 H s 12 -0.238075 3 H s 11 0.163823 2 H s 13 -0.163823 3 H s Vector 4 Occ=2.000000D+00 E=-2.353973D-01 MO Center= 1.1D-06, 2.4D-01, -1.1D-10, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.609294 1 O py 4 0.504113 1 O py 6 0.217398 1 O s Vector 5 Occ=2.000000D+00 E=-2.298327D-01 MO Center= -7.1D-07, 1.4D-01, -1.0D-10, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.633232 1 O px 3 0.520089 1 O px Vector 6 Occ=0.000000D+00 E= 8.944739D-02 MO Center= -1.4D-07, -9.4D-02, 8.0D-10, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.143019 1 O s 11 -0.822614 2 H s 13 -0.822614 3 H s 8 -0.196590 1 O py 10 -0.167827 2 H s 12 -0.167827 3 H s Vector 7 Occ=0.000000D+00 E= 2.183352D-01 MO Center= -9.4D-08, -1.0D-01, -9.4D-10, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.112568 2 H s 13 -1.112568 3 H s 9 -0.801260 1 O pz 5 -0.340400 1 O pz Vector 8 Occ=0.000000D+00 E= 7.999785D-01 MO Center= -5.8D-07, -1.3D-01, 6.9D-10, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.908870 2 H s 12 0.908870 3 H s 11 -0.637310 2 H s 13 -0.637310 3 H s Vector 9 Occ=0.000000D+00 E= 1.189291D+00 MO Center= 9.9D-10, 4.9D-03, -4.2D-10, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.938318 2 H s 12 -0.938318 3 H s 11 -0.634788 2 H s 13 0.634788 3 H s 5 -0.556830 1 O pz 9 -0.185696 1 O pz Vector 10 Occ=0.000000D+00 E= 1.466087D+00 MO Center= 6.9D-07, 1.4D-01, -1.0D-10, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.029881 1 O px 7 -0.964450 1 O px Vector 11 Occ=0.000000D+00 E= 1.472590D+00 MO Center= 1.3D-07, 1.8D-01, -1.1D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.030279 1 O py 8 -0.985418 1 O py Vector 12 Occ=0.000000D+00 E= 1.918898D+00 MO Center= 2.2D-07, 2.5D-01, -3.2D-11, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.958085 1 O pz 5 -0.951097 1 O pz 10 -0.673843 2 H s 12 0.673843 3 H s 11 -0.428165 2 H s 13 0.428165 3 H s Vector 13 Occ=0.000000D+00 E= 2.719172D+00 MO Center= 5.9D-08, 9.2D-02, -1.6D-10, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.926868 1 O s 2 -1.631761 1 O s 11 -0.417356 2 H s 13 -0.417356 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 0.265086 -0.000000 -0.000000 -0.055746 -0.000000 2 H -0.000000 -0.121824 1.755574 0.000000 0.027873 0.005615 3 H -0.000000 -0.121824 -1.755574 0.000000 0.027873 -0.005615 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 12 neb: final energy -75.932231799764622 neb: running bead 13 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.433D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223979 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1194461 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9473357883 2.10D-02 1.26D-02 134.4 2 -75.9473596961 3.10D-05 1.30D-05 134.6 Total DFT energy = -75.947359696115 One electron energy = -122.743773005159 Coulomb energy = 45.287995974796 Exchange-Corr. energy = -7.569112511007 Nuclear repulsion energy = 9.077529845255 Numeric. integr. density = 9.999999637318 Total iterative time = 0.7s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.447075D-01 MO Center= 2.7D-08, 8.0D-02, 2.2D-10, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.685375 1 O s 1 -0.229577 1 O s 2 0.219846 1 O s Vector 3 Occ=2.000000D+00 E=-5.416570D-01 MO Center= -2.9D-09, 8.8D-02, -1.3D-10, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.399646 1 O pz 9 0.325966 1 O pz 10 0.238622 2 H s 12 -0.238622 3 H s 11 0.173650 2 H s 13 -0.173650 3 H s Vector 4 Occ=2.000000D+00 E=-2.534156D-01 MO Center= -5.0D-08, 3.5D-01, 6.3D-11, r^2= 5.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.573654 1 O py 4 0.485781 1 O py 6 0.324196 1 O s Vector 5 Occ=2.000000D+00 E=-2.365897D-01 MO Center= -1.6D-09, 2.2D-01, 8.5D-11, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.630620 1 O px 3 0.522874 1 O px Vector 6 Occ=0.000000D+00 E= 8.893961D-02 MO Center= 5.1D-09, -1.4D-01, -8.2D-10, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.092083 1 O s 11 -0.821742 2 H s 13 -0.821742 3 H s 8 -0.299682 1 O py 4 -0.172550 1 O py Vector 7 Occ=0.000000D+00 E= 2.090912D-01 MO Center= 5.3D-09, -1.4D-01, 1.0D-09, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.089836 2 H s 13 -1.089836 3 H s 9 -0.786441 1 O pz 5 -0.350773 1 O pz Vector 8 Occ=0.000000D+00 E= 8.351209D-01 MO Center= 8.8D-09, -1.8D-01, -8.3D-10, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.921532 2 H s 12 0.921532 3 H s 11 -0.617936 2 H s 13 -0.617936 3 H s 8 0.158192 1 O py Vector 9 Occ=0.000000D+00 E= 1.113765D+00 MO Center= 7.9D-11, 4.8D-03, 5.6D-10, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.960082 2 H s 12 -0.960082 3 H s 11 -0.664908 2 H s 13 0.664908 3 H s 5 -0.453764 1 O pz 9 -0.253960 1 O pz Vector 10 Occ=0.000000D+00 E= 1.459024D+00 MO Center= 8.2D-09, 2.2D-01, 8.5D-11, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.028470 1 O px 7 -0.966160 1 O px Vector 11 Occ=0.000000D+00 E= 1.476665D+00 MO Center= -2.7D-08, 2.9D-01, 7.9D-11, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.027674 1 O py 8 -1.020367 1 O py 6 0.157599 1 O s Vector 12 Occ=0.000000D+00 E= 1.815955D+00 MO Center= -1.2D-08, 3.5D-01, 2.0D-11, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.785174 1 O pz 5 -0.990208 1 O pz 10 -0.520543 2 H s 12 0.520543 3 H s 11 -0.426089 2 H s 13 0.426089 3 H s Vector 13 Occ=0.000000D+00 E= 2.714768D+00 MO Center= -3.4D-09, 1.4D-01, 1.5D-10, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.924428 1 O s 2 -1.631975 1 O s 11 -0.401857 2 H s 13 -0.401857 3 H s 8 -0.202114 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -0.000000 0.423918 0.000000 0.000000 -0.065522 0.000000 2 H 0.000000 -0.191972 1.713818 -0.000000 0.032761 0.011940 3 H 0.000000 -0.191972 -1.713818 -0.000000 0.032761 -0.011940 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 13 neb: final energy -75.947359696115370 neb: running bead 14 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.796D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223979 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1194461 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9645163893 3.84D-02 1.84D-02 135.0 2 -75.9646725271 1.41D-03 6.98D-04 135.2 3 -75.9646727719 4.29D-06 2.94D-06 135.5 Total DFT energy = -75.964672771914 One electron energy = -122.315932344161 Coulomb energy = 45.009407928947 Exchange-Corr. energy = -7.551552174638 Nuclear repulsion energy = 8.893403817938 Numeric. integr. density = 9.999998708572 Total iterative time = 0.7s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.572073D-01 MO Center= 1.6D-07, 1.3D-01, 6.4D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.688328 1 O s 1 -0.228424 1 O s 2 0.218742 1 O s Vector 3 Occ=2.000000D+00 E=-5.200924D-01 MO Center= -2.2D-08, 1.2D-01, -2.9D-10, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.400875 1 O pz 9 0.333174 1 O pz 10 0.235756 2 H s 12 -0.235756 3 H s 11 0.189979 2 H s 13 -0.189979 3 H s Vector 4 Occ=2.000000D+00 E=-2.844989D-01 MO Center= -3.0D-07, 4.3D-01, 2.6D-10, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.524794 1 O py 4 0.461761 1 O py 6 0.411934 1 O s Vector 5 Occ=2.000000D+00 E=-2.458868D-01 MO Center= -6.1D-09, 3.1D-01, 3.4D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.626893 1 O px 3 0.526833 1 O px Vector 6 Occ=0.000000D+00 E= 8.703310D-02 MO Center= 9.1D-09, -1.9D-01, -2.5D-09, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.014709 1 O s 11 -0.812145 2 H s 13 -0.812145 3 H s 8 -0.396457 1 O py 4 -0.227753 1 O py Vector 7 Occ=0.000000D+00 E= 1.927825D-01 MO Center= 3.1D-08, -1.7D-01, 3.0D-09, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.051335 2 H s 13 -1.051335 3 H s 9 -0.762264 1 O pz 5 -0.364868 1 O pz Vector 8 Occ=0.000000D+00 E= 8.916672D-01 MO Center= 5.6D-08, -2.2D-01, -4.5D-09, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.932718 2 H s 12 0.932718 3 H s 11 -0.600949 2 H s 13 -0.600949 3 H s 4 0.184969 1 O py 8 0.172321 1 O py Vector 9 Occ=0.000000D+00 E= 1.009424D+00 MO Center= 5.0D-09, -2.5D-02, 3.6D-09, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.957281 2 H s 12 -0.957281 3 H s 11 -0.735407 2 H s 13 0.735407 3 H s 5 -0.328768 1 O pz 9 -0.262952 1 O pz Vector 10 Occ=0.000000D+00 E= 1.449204D+00 MO Center= 2.0D-08, 3.1D-01, 3.4D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.026447 1 O px 7 -0.968583 1 O px Vector 11 Occ=0.000000D+00 E= 1.490971D+00 MO Center= -1.7D-07, 4.1D-01, 2.7D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.080003 1 O py 4 1.017209 1 O py 10 -0.176842 2 H s 12 -0.176842 3 H s 6 0.172322 1 O s Vector 12 Occ=0.000000D+00 E= 1.719716D+00 MO Center= -7.7D-08, 4.2D-01, 2.9D-10, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.585237 1 O pz 5 -1.020959 1 O pz 11 -0.423052 2 H s 13 0.423052 3 H s 10 -0.352633 2 H s 12 0.352633 3 H s Vector 13 Occ=0.000000D+00 E= 2.712463D+00 MO Center= -9.0D-09, 1.8D-01, 4.5D-10, r^2= 7.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.914976 1 O s 2 -1.629836 1 O s 11 -0.373803 2 H s 13 -0.373803 3 H s 8 -0.316984 1 O py 10 -0.188258 2 H s 12 -0.188258 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -0.000000 0.591780 0.000000 0.000000 -0.042063 0.000000 2 H 0.000000 -0.289303 1.641363 -0.000000 0.021032 0.017927 3 H 0.000000 -0.289303 -1.641363 -0.000000 0.021032 -0.017927 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 14 neb: final energy -75.964672771913584 neb: running bead 15 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.671D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223979 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1194461 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9715115605 2.48D-02 1.29D-02 135.7 2 -75.9715605846 8.76D-05 5.73D-05 136.0 Total DFT energy = -75.971560584643 One electron energy = -122.192909986437 Coulomb energy = 44.909153983714 Exchange-Corr. energy = -7.545963852794 Nuclear repulsion energy = 8.858159270875 Numeric. integr. density = 9.999998589301 Total iterative time = 0.4s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.668101D-01 MO Center= -3.0D-08, 1.2D-01, 3.4D-10, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.687499 1 O s 1 -0.227479 1 O s 2 0.217828 1 O s Vector 3 Occ=2.000000D+00 E=-5.071653D-01 MO Center= 1.2D-08, 1.1D-01, -2.1D-11, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.403683 1 O pz 9 0.338748 1 O pz 10 0.234022 2 H s 12 -0.234022 3 H s 11 0.199838 2 H s 13 -0.199838 3 H s Vector 4 Occ=2.000000D+00 E=-3.058722D-01 MO Center= 2.3D-07, 4.3D-01, 4.0D-10, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.497536 1 O py 4 0.448739 1 O py 6 0.447850 1 O s Vector 5 Occ=2.000000D+00 E=-2.517409D-01 MO Center= -1.2D-07, 3.3D-01, 3.7D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.625004 1 O px 3 0.528832 1 O px Vector 6 Occ=0.000000D+00 E= 8.819209D-02 MO Center= -4.9D-08, -2.6D-01, -1.1D-09, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.980499 1 O s 11 -0.808235 2 H s 13 -0.808235 3 H s 8 -0.439435 1 O py 4 -0.250627 1 O py Vector 7 Occ=0.000000D+00 E= 1.845895D-01 MO Center= -1.5D-08, -2.1D-01, 1.0D-09, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.042599 2 H s 13 -1.042599 3 H s 9 -0.746504 1 O pz 5 -0.369759 1 O pz Vector 8 Occ=0.000000D+00 E= 9.349426D-01 MO Center= 2.4D-08, -2.6D-01, -7.9D-09, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.938015 2 H s 12 0.938015 3 H s 11 -0.586013 2 H s 13 -0.586013 3 H s 4 0.249344 1 O py 8 0.166916 1 O py Vector 9 Occ=0.000000D+00 E= 9.575370D-01 MO Center= -4.1D-09, -8.2D-02, 7.4D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.949832 2 H s 12 -0.949832 3 H s 11 -0.780427 2 H s 13 0.780427 3 H s 5 -0.264084 1 O pz 9 -0.259845 1 O pz Vector 10 Occ=0.000000D+00 E= 1.443499D+00 MO Center= 5.4D-09, 3.3D-01, 3.7D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.025419 1 O px 7 -0.969802 1 O px Vector 11 Occ=0.000000D+00 E= 1.506404D+00 MO Center= 9.6D-08, 4.6D-01, 3.9D-10, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.124114 1 O py 4 -1.004068 1 O py 10 0.244504 2 H s 12 0.244504 3 H s 6 -0.169781 1 O s Vector 12 Occ=0.000000D+00 E= 1.675928D+00 MO Center= 3.9D-08, 4.1D-01, 4.4D-10, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.495151 1 O pz 5 -1.030315 1 O pz 11 -0.438116 2 H s 13 0.438116 3 H s 10 -0.268454 2 H s 12 0.268454 3 H s Vector 13 Occ=0.000000D+00 E= 2.720244D+00 MO Center= -1.7D-08, 1.7D-01, 3.0D-10, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.922246 1 O s 2 -1.629260 1 O s 8 -0.398129 1 O py 11 -0.358191 2 H s 13 -0.358191 3 H s 10 -0.231117 2 H s 12 -0.231117 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 0.620762 0.000000 0.000000 -0.021727 -0.000000 2 H -0.000000 -0.406309 1.567161 -0.000000 0.010863 0.010821 3 H -0.000000 -0.406309 -1.567161 -0.000000 0.010863 -0.010821 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 15 neb: final energy -75.971560584642972 neb: running bead 16 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.935D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223979 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1194461 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9739484770 1.19D-02 6.20D-03 136.3 2 -75.9739621182 3.35D-05 1.33D-05 136.5 Total DFT energy = -75.973962118203 One electron energy = -122.066971571471 Coulomb energy = 44.813046440971 Exchange-Corr. energy = -7.539700115911 Nuclear repulsion energy = 8.819663128207 Numeric. integr. density = 10.000001571400 Total iterative time = 0.4s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.751765D-01 MO Center= -5.8D-08, 9.2D-02, 2.8D-10, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.685844 1 O s 1 -0.226418 1 O s 2 0.216824 1 O s Vector 3 Occ=2.000000D+00 E=-4.920853D-01 MO Center= 3.9D-08, 7.3D-02, 1.8D-10, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.406972 1 O pz 9 0.346321 1 O pz 10 0.230907 2 H s 12 -0.230907 3 H s 11 0.211732 2 H s 13 -0.211732 3 H s Vector 4 Occ=2.000000D+00 E=-3.267937D-01 MO Center= 5.5D-07, 4.1D-01, 6.5D-10, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.476014 1 O s 8 0.472284 1 O py 4 0.436545 1 O py Vector 5 Occ=2.000000D+00 E=-2.567694D-01 MO Center= -2.3D-07, 3.2D-01, 5.4D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623351 1 O px 3 0.530579 1 O px Vector 6 Occ=0.000000D+00 E= 8.675496D-02 MO Center= -1.4D-07, -3.4D-01, -4.1D-10, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.945044 1 O s 11 -0.798627 2 H s 13 -0.798627 3 H s 8 -0.474060 1 O py 4 -0.269538 1 O py Vector 7 Occ=0.000000D+00 E= 1.761016D-01 MO Center= -4.2D-08, -2.7D-01, -8.0D-11, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.037845 2 H s 13 -1.037845 3 H s 9 -0.729474 1 O pz 5 -0.373098 1 O pz Vector 8 Occ=0.000000D+00 E= 9.129000D-01 MO Center= -1.8D-08, -1.7D-01, -7.9D-10, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.937471 2 H s 12 -0.937471 3 H s 11 -0.832488 2 H s 13 0.832488 3 H s 9 -0.236653 1 O pz 5 -0.211611 1 O pz Vector 9 Occ=0.000000D+00 E= 9.732632D-01 MO Center= -6.4D-08, -3.1D-01, 3.5D-10, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.935936 2 H s 12 0.935936 3 H s 11 -0.578205 2 H s 13 -0.578205 3 H s 4 0.318083 1 O py Vector 10 Occ=0.000000D+00 E= 1.438568D+00 MO Center= 1.8D-07, 3.2D-01, 5.4D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024516 1 O px 7 -0.970866 1 O px Vector 11 Occ=0.000000D+00 E= 1.527827D+00 MO Center= 1.9D-07, 4.8D-01, 7.1D-10, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.168105 1 O py 4 -0.984725 1 O py 10 0.318855 2 H s 12 0.318855 3 H s 6 -0.154178 1 O s Vector 12 Occ=0.000000D+00 E= 1.644659D+00 MO Center= 1.1D-07, 3.8D-01, 6.5D-10, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.422799 1 O pz 5 -1.034488 1 O pz 11 -0.452336 2 H s 13 0.452336 3 H s 10 -0.203577 2 H s 12 0.203577 3 H s Vector 13 Occ=0.000000D+00 E= 2.729260D+00 MO Center= -4.5D-09, 1.3D-01, 3.1D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.924516 1 O s 2 -1.626217 1 O s 8 -0.480776 1 O py 11 -0.338829 2 H s 13 -0.338829 3 H s 10 -0.277828 2 H s 12 -0.277828 3 H s 4 0.155691 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 0.601535 0.000000 0.000000 0.001073 -0.000000 2 H -0.000000 -0.559509 1.486345 -0.000000 -0.000536 0.001108 3 H -0.000000 -0.559509 -1.486345 -0.000000 -0.000536 -0.001108 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 16 neb: final energy -75.973962118203247 neb: running bead 17 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.591D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223979 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1194461 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9739636647 1.18D-03 5.16D-04 137.1 2 -75.9739637976 3.51D-05 1.46D-05 137.3 Total DFT energy = -75.973963797559 One electron energy = -122.090713578972 Coulomb energy = 44.825396901568 Exchange-Corr. energy = -7.540774086890 Nuclear repulsion energy = 8.832126966735 Numeric. integr. density = 10.000001604250 Total iterative time = 0.6s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.755454D-01 MO Center= -2.2D-08, 2.6D-02, 4.9D-10, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.685512 1 O s 1 -0.226387 1 O s 2 0.216793 1 O s Vector 3 Occ=2.000000D+00 E=-4.928585D-01 MO Center= 8.9D-09, 6.7D-03, 8.4D-11, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.407063 1 O pz 9 0.345922 1 O pz 10 0.231236 2 H s 12 -0.231236 3 H s 11 0.211161 2 H s 13 -0.211161 3 H s Vector 4 Occ=2.000000D+00 E=-3.263666D-01 MO Center= 1.4D-07, 3.4D-01, 7.3D-10, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.475716 1 O s 8 0.472920 1 O py 4 0.436911 1 O py Vector 5 Occ=2.000000D+00 E=-2.567229D-01 MO Center= -6.9D-08, 2.5D-01, 6.6D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623429 1 O px 3 0.530496 1 O px Vector 6 Occ=0.000000D+00 E= 8.727476D-02 MO Center= -2.9D-08, -4.1D-01, -1.2D-09, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.947786 1 O s 11 -0.799862 2 H s 13 -0.799862 3 H s 8 -0.473062 1 O py 4 -0.268703 1 O py Vector 7 Occ=0.000000D+00 E= 1.768404D-01 MO Center= -9.6D-09, -3.3D-01, 9.4D-10, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.040166 2 H s 13 -1.040166 3 H s 9 -0.730226 1 O pz 5 -0.372763 1 O pz Vector 8 Occ=0.000000D+00 E= 9.141597D-01 MO Center= -4.1D-09, -2.3D-01, -3.2D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.938228 2 H s 12 -0.938228 3 H s 11 -0.829786 2 H s 13 0.829786 3 H s 9 -0.240682 1 O pz 5 -0.212358 1 O pz Vector 9 Occ=0.000000D+00 E= 9.739233D-01 MO Center= 2.0D-08, -3.8D-01, 2.5D-09, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.936848 2 H s 12 0.936848 3 H s 11 -0.576947 2 H s 13 -0.576947 3 H s 4 0.317098 1 O py Vector 10 Occ=0.000000D+00 E= 1.438674D+00 MO Center= 3.7D-09, 2.5D-01, 6.6D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024559 1 O px 7 -0.970816 1 O px Vector 11 Occ=0.000000D+00 E= 1.527098D+00 MO Center= 6.6D-08, 4.1D-01, 7.2D-10, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.167934 1 O py 4 -0.985098 1 O py 10 0.317528 2 H s 12 0.317528 3 H s 6 -0.156406 1 O s Vector 12 Occ=0.000000D+00 E= 1.645119D+00 MO Center= 2.6D-08, 3.2D-01, 8.3D-10, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.424977 1 O pz 5 -1.034553 1 O pz 11 -0.454308 2 H s 13 0.454308 3 H s 10 -0.203798 2 H s 12 0.203798 3 H s Vector 13 Occ=0.000000D+00 E= 2.729989D+00 MO Center= -1.4D-08, 6.6D-02, 4.5D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.927137 1 O s 2 -1.626776 1 O s 8 -0.479948 1 O py 11 -0.340076 2 H s 13 -0.340076 3 H s 10 -0.277445 2 H s 12 -0.277445 3 H s 4 0.154864 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 0.475406 0.000000 -0.000000 -0.000486 -0.000000 2 H -0.000000 -0.681581 1.486020 0.000000 0.000243 0.000420 3 H -0.000000 -0.681581 -1.486020 0.000000 0.000243 -0.000420 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 17 neb: final energy -75.973963797559406 neb: running bead 18 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.573D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223979 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1194461 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9739593014 6.35D-03 3.03D-03 137.6 2 -75.9739622672 1.96D-05 1.17D-05 137.9 Total DFT energy = -75.973962267189 One electron energy = -122.102814955777 Coulomb energy = 44.829657717485 Exchange-Corr. energy = -7.541264191324 Nuclear repulsion energy = 8.840459162427 Numeric. integr. density = 10.000001496473 Total iterative time = 0.4s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.764507D-01 MO Center= -2.1D-08, -4.2D-02, 4.8D-10, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.685062 1 O s 1 -0.226277 1 O s 2 0.216689 1 O s Vector 3 Occ=2.000000D+00 E=-4.923933D-01 MO Center= 8.0D-09, -6.1D-02, 1.5D-10, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.407403 1 O pz 9 0.346181 1 O pz 10 0.231256 2 H s 12 -0.231256 3 H s 11 0.211588 2 H s 13 -0.211588 3 H s Vector 4 Occ=2.000000D+00 E=-3.274739D-01 MO Center= 1.3D-07, 2.8D-01, 7.4D-10, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.477308 1 O s 8 0.471714 1 O py 4 0.436372 1 O py Vector 5 Occ=2.000000D+00 E=-2.570194D-01 MO Center= -5.8D-08, 1.9D-01, 6.6D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623386 1 O px 3 0.530541 1 O px Vector 6 Occ=0.000000D+00 E= 8.753366D-02 MO Center= -2.5D-08, -4.8D-01, -9.4D-10, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.947616 1 O s 11 -0.800066 2 H s 13 -0.800066 3 H s 8 -0.474430 1 O py 4 -0.269226 1 O py Vector 7 Occ=0.000000D+00 E= 1.768904D-01 MO Center= -8.6D-09, -4.0D-01, 4.2D-10, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.042123 2 H s 13 -1.042123 3 H s 9 -0.729622 1 O pz 5 -0.372641 1 O pz Vector 8 Occ=0.000000D+00 E= 9.123872D-01 MO Center= -3.7D-09, -3.0D-01, -5.7D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.937927 2 H s 12 -0.937927 3 H s 11 -0.831335 2 H s 13 0.831335 3 H s 9 -0.242068 1 O pz 5 -0.209662 1 O pz Vector 9 Occ=0.000000D+00 E= 9.769665D-01 MO Center= 1.7D-08, -4.4D-01, 5.2D-09, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.937236 2 H s 12 0.937236 3 H s 11 -0.575499 2 H s 13 -0.575499 3 H s 4 0.321173 1 O py Vector 10 Occ=0.000000D+00 E= 1.438437D+00 MO Center= 2.6D-09, 1.9D-01, 6.6D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024536 1 O px 7 -0.970843 1 O px Vector 11 Occ=0.000000D+00 E= 1.528176D+00 MO Center= 5.9D-08, 3.5D-01, 7.3D-10, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.170862 1 O py 4 -0.983829 1 O py 10 0.321771 2 H s 12 0.321771 3 H s 6 -0.156855 1 O s Vector 12 Occ=0.000000D+00 E= 1.643641D+00 MO Center= 2.3D-08, 2.5D-01, 8.3D-10, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.422280 1 O pz 5 -1.034776 1 O pz 11 -0.457075 2 H s 13 0.457075 3 H s 10 -0.199949 2 H s 12 0.199949 3 H s Vector 13 Occ=0.000000D+00 E= 2.731271D+00 MO Center= -1.2D-08, -2.3D-03, 4.3D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.929420 1 O s 2 -1.626956 1 O s 8 -0.485146 1 O py 11 -0.339663 2 H s 13 -0.339663 3 H s 10 -0.280537 2 H s 12 -0.280537 3 H s 4 0.156262 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 0.349754 0.000000 0.000000 -0.000256 -0.000000 2 H -0.000000 -0.812847 1.479691 -0.000000 0.000128 -0.000992 3 H -0.000000 -0.812847 -1.479691 0.000000 0.000128 0.000992 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 18 neb: final energy -75.973962267189393 neb: running bead 19 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.810D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223979 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1194461 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9735715183 6.32D-02 3.06D-02 138.2 2 -75.9738763601 1.94D-03 7.66D-04 138.4 3 -75.9738767691 1.91D-05 1.31D-05 138.5 Total DFT energy = -75.973876769126 One electron energy = -122.201099115038 Coulomb energy = 44.877492942030 Exchange-Corr. energy = -7.545620755823 Nuclear repulsion energy = 8.895350159705 Numeric. integr. density = 10.000001371379 Total iterative time = 0.6s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.791452D-01 MO Center= -1.3D-07, -1.2D-01, 3.4D-10, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.683236 1 O s 1 -0.226000 1 O s 2 0.216428 1 O s Vector 3 Occ=2.000000D+00 E=-4.942166D-01 MO Center= 2.2D-08, -1.3D-01, 1.1D-10, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.408244 1 O pz 9 0.345270 1 O pz 10 0.232381 2 H s 12 -0.232381 3 H s 11 0.210378 2 H s 13 -0.210378 3 H s Vector 4 Occ=2.000000D+00 E=-3.278291D-01 MO Center= 2.6D-07, 2.1D-01, 4.0D-10, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.478854 1 O s 8 0.471888 1 O py 4 0.436719 1 O py Vector 5 Occ=2.000000D+00 E=-2.573447D-01 MO Center= -2.1D-09, 1.1D-01, 3.8D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623577 1 O px 3 0.530339 1 O px Vector 6 Occ=0.000000D+00 E= 8.964478D-02 MO Center= 8.5D-09, -5.5D-01, -5.5D-10, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.956372 1 O s 11 -0.804457 2 H s 13 -0.804457 3 H s 8 -0.473259 1 O py 4 -0.267282 1 O py Vector 7 Occ=0.000000D+00 E= 1.794056D-01 MO Center= -2.4D-08, -4.8D-01, 1.8D-10, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.053017 2 H s 13 -1.053017 3 H s 9 -0.731119 1 O pz 5 -0.371326 1 O pz Vector 8 Occ=0.000000D+00 E= 9.137459D-01 MO Center= -9.2D-09, -3.6D-01, -7.1D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.939955 2 H s 12 -0.939955 3 H s 11 -0.824681 2 H s 13 0.824681 3 H s 9 -0.257726 1 O pz 5 -0.207797 1 O pz Vector 9 Occ=0.000000D+00 E= 9.841685D-01 MO Center= -1.9D-08, -5.1D-01, 6.8D-09, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.940961 2 H s 12 0.940961 3 H s 11 -0.568977 2 H s 13 -0.568977 3 H s 4 0.324451 1 O py 8 0.154284 1 O py Vector 10 Occ=0.000000D+00 E= 1.438408D+00 MO Center= -1.5D-08, 1.1D-01, 3.8D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024640 1 O px 7 -0.970721 1 O px Vector 11 Occ=0.000000D+00 E= 1.527434D+00 MO Center= 1.6D-07, 2.8D-01, 3.3D-10, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.175036 1 O py 4 -0.983025 1 O py 10 0.324186 2 H s 12 0.324186 3 H s 6 -0.165154 1 O s Vector 12 Occ=0.000000D+00 E= 1.642841D+00 MO Center= 6.3D-08, 1.7D-01, 5.3D-10, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.425054 1 O pz 5 -1.035356 1 O pz 11 -0.468103 2 H s 13 0.468103 3 H s 10 -0.194442 2 H s 12 0.194442 3 H s Vector 13 Occ=0.000000D+00 E= 2.735672D+00 MO Center= -1.8D-08, -7.4D-02, 2.6D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.941875 1 O s 2 -1.629100 1 O s 8 -0.490689 1 O py 11 -0.343185 2 H s 13 -0.343185 3 H s 10 -0.284191 2 H s 12 -0.284191 3 H s 4 0.155685 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 0.214028 0.000000 -0.000000 -0.005233 0.000000 2 H -0.000000 -0.944070 1.468585 0.000000 0.002616 -0.005631 3 H -0.000000 -0.944070 -1.468585 0.000000 0.002616 0.005631 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 19 neb: final energy -75.973876769125852 neb: sum0,sum0_old= 1.6887378923630680E-002 9.5640811874404732E-003 1 F 0.50000000000000000 neb: s=g and itm reset to 0 neb: ||,= 4.8898060256620792E-003 9.5640811874404732E-003 neb: running internal beads neb: running bead 2 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.607D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223979 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1194461 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9734642193 3.11D-02 1.51D-02 139.6 2 -75.9735381714 9.58D-04 4.58D-04 139.8 3 -75.9735382853 4.40D-06 2.80D-06 140.0 Total DFT energy = -75.973538285313 One electron energy = -122.359135333052 Coulomb energy = 44.957069442262 Exchange-Corr. energy = -7.552719012877 Nuclear repulsion energy = 8.981246618354 Numeric. integr. density = 10.000001206312 Total iterative time = 1.2s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.825161D-01 MO Center= -6.1D-08, 1.2D-01, 2.9D-10, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.680689 1 O s 1 -0.225704 1 O s 2 0.216157 1 O s Vector 3 Occ=2.000000D+00 E=-4.983582D-01 MO Center= 9.8D-09, 1.3D-01, 2.2D-11, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.409219 1 O pz 9 0.343118 1 O pz 10 0.234399 2 H s 12 -0.234399 3 H s 11 0.207451 2 H s 13 -0.207451 3 H s Vector 4 Occ=2.000000D+00 E=-3.266156D-01 MO Center= 1.2D-07, -2.1D-01, 4.0D-10, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 -0.478796 1 O s 8 0.474247 1 O py 4 0.438257 1 O py Vector 5 Occ=2.000000D+00 E=-2.574588D-01 MO Center= 6.9D-10, -1.1D-01, 3.6D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623981 1 O px 3 0.529913 1 O px Vector 6 Occ=0.000000D+00 E= 9.302070D-02 MO Center= 4.2D-09, 5.6D-01, -8.2D-10, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.972437 1 O s 11 -0.812036 2 H s 13 -0.812036 3 H s 8 0.468726 1 O py 4 0.262875 1 O py Vector 7 Occ=0.000000D+00 E= 1.837901D-01 MO Center= -1.1D-08, 4.8D-01, 6.8D-10, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.069414 2 H s 13 -1.069414 3 H s 9 -0.734697 1 O pz 5 -0.369097 1 O pz Vector 8 Occ=0.000000D+00 E= 9.194531D-01 MO Center= -3.4D-09, 3.5D-01, -2.0D-09, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.944318 2 H s 12 -0.944318 3 H s 11 -0.809449 2 H s 13 0.809449 3 H s 9 -0.284408 1 O pz 5 -0.208833 1 O pz Vector 9 Occ=0.000000D+00 E= 9.922136D-01 MO Center= -5.9D-09, 5.1D-01, 1.6D-09, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.947275 2 H s 12 0.947275 3 H s 11 -0.559372 2 H s 13 -0.559372 3 H s 4 -0.323211 1 O py 8 -0.170575 1 O py Vector 10 Occ=0.000000D+00 E= 1.438746D+00 MO Center= -1.5D-08, -1.1D-01, 3.6D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024860 1 O px 7 -0.970461 1 O px Vector 11 Occ=0.000000D+00 E= 1.524194D+00 MO Center= 7.6D-08, -2.7D-01, 3.7D-10, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.177416 1 O py 4 -0.983824 1 O py 10 -0.321036 2 H s 12 -0.321036 3 H s 6 0.179495 1 O s Vector 12 Occ=0.000000D+00 E= 1.643795D+00 MO Center= 2.8D-08, -1.7D-01, 4.7D-10, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.434454 1 O pz 5 -1.036070 1 O pz 11 -0.483588 2 H s 13 0.483588 3 H s 10 -0.190689 2 H s 12 0.190689 3 H s Vector 13 Occ=0.000000D+00 E= 2.741229D+00 MO Center= -9.0D-09, 7.9D-02, 2.6D-10, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.960598 1 O s 2 -1.632638 1 O s 8 0.491605 1 O py 11 -0.350380 2 H s 13 -0.350380 3 H s 10 -0.285315 2 H s 12 -0.285315 3 H s 4 -0.152189 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.203220 0.000000 -0.000000 0.014927 -0.000000 2 H -0.000000 0.937424 1.459245 0.000000 -0.007463 -0.011923 3 H -0.000000 0.937424 -1.459245 0.000000 -0.007463 0.011923 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 2 neb: final energy -75.973538285312742 neb: running bead 3 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.573D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223979 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1194461 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9739554961 3.58D-03 1.70D-03 140.8 2 -75.9739564248 1.08D-05 5.41D-06 141.2 Total DFT energy = -75.973956424771 One electron energy = -122.114937600469 Coulomb energy = 44.835274121201 Exchange-Corr. energy = -7.541792549750 Nuclear repulsion energy = 8.847499604247 Numeric. integr. density = 10.000001463498 Total iterative time = 1.1s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.768840D-01 MO Center= -2.0D-08, 4.5D-02, 5.1D-10, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.684796 1 O s 1 -0.226229 1 O s 2 0.216644 1 O s Vector 3 Occ=2.000000D+00 E=-4.924942D-01 MO Center= 7.8D-09, 6.3D-02, 8.2D-11, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.407551 1 O pz 9 0.346141 1 O pz 10 0.231371 2 H s 12 -0.231371 3 H s 11 0.211537 2 H s 13 -0.211537 3 H s Vector 4 Occ=2.000000D+00 E=-3.277057D-01 MO Center= 1.2D-07, -2.8D-01, 7.5D-10, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 -0.477755 1 O s 8 0.471518 1 O py 4 0.436308 1 O py Vector 5 Occ=2.000000D+00 E=-2.571037D-01 MO Center= -5.7D-08, -1.8D-01, 6.8D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623399 1 O px 3 0.530528 1 O px Vector 6 Occ=0.000000D+00 E= 8.779385D-02 MO Center= -2.4D-08, 4.8D-01, -1.3D-09, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.948474 1 O s 11 -0.800547 2 H s 13 -0.800547 3 H s 8 0.474559 1 O py 4 0.269124 1 O py Vector 7 Occ=0.000000D+00 E= 1.771560D-01 MO Center= -8.4D-09, 4.0D-01, 9.6D-10, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.043579 2 H s 13 -1.043579 3 H s 9 -0.729667 1 O pz 5 -0.372484 1 O pz Vector 8 Occ=0.000000D+00 E= 9.122082D-01 MO Center= -3.6D-09, 3.0D-01, -3.8D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.938076 2 H s 12 -0.938076 3 H s 11 -0.830947 2 H s 13 0.830947 3 H s 9 -0.243889 1 O pz 5 -0.208998 1 O pz Vector 9 Occ=0.000000D+00 E= 9.782303D-01 MO Center= 1.7D-08, 4.5D-01, 3.0D-09, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.937676 2 H s 12 0.937676 3 H s 11 -0.574585 2 H s 13 -0.574585 3 H s 4 -0.322233 1 O py Vector 10 Occ=0.000000D+00 E= 1.438393D+00 MO Center= 2.5D-09, -1.8D-01, 6.8D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024543 1 O px 7 -0.970835 1 O px Vector 11 Occ=0.000000D+00 E= 1.528296D+00 MO Center= 5.8D-08, -3.4D-01, 7.4D-10, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.171807 1 O py 4 -0.983520 1 O py 10 -0.322775 2 H s 12 -0.322775 3 H s 6 0.157770 1 O s Vector 12 Occ=0.000000D+00 E= 1.643301D+00 MO Center= 2.3D-08, -2.5D-01, 8.7D-10, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.422091 1 O pz 5 -1.034873 1 O pz 11 -0.458683 2 H s 13 0.458683 3 H s 10 -0.198716 2 H s 12 0.198716 3 H s Vector 13 Occ=0.000000D+00 E= 2.731951D+00 MO Center= -1.2D-08, 4.5D-03, 4.6D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.931085 1 O s 2 -1.627205 1 O s 8 0.486637 1 O py 11 -0.339944 2 H s 13 -0.339944 3 H s 10 -0.281462 2 H s 12 -0.281462 3 H s 4 -0.156455 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.346152 0.000000 0.000000 0.000713 -0.000000 2 H -0.000000 0.816986 1.477433 -0.000000 -0.000357 -0.001710 3 H -0.000000 0.816986 -1.477433 -0.000000 -0.000357 0.001710 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 3 neb: final energy -75.973956424771188 neb: running bead 4 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.800D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223979 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1194461 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9739649053 4.11D-04 1.87D-04 141.8 Total DFT energy = -75.973964905305 One electron energy = -122.091948659503 Coulomb energy = 44.825480345192 Exchange-Corr. energy = -7.540799267951 Nuclear repulsion energy = 8.833302676957 Numeric. integr. density = 10.000001585430 Total iterative time = 0.4s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.757265D-01 MO Center= 1.8D-08, -2.4D-02, 5.0D-10, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.685454 1 O s 1 -0.226371 1 O s 2 0.216774 1 O s Vector 3 Occ=2.000000D+00 E=-4.927908D-01 MO Center= 2.0D-08, -4.8D-03, 7.8D-11, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.407100 1 O pz 9 0.345995 1 O pz 10 0.231198 2 H s 12 -0.231198 3 H s 11 0.211284 2 H s 13 -0.211284 3 H s Vector 4 Occ=2.000000D+00 E=-3.265960D-01 MO Center= 6.7D-08, -3.4D-01, 7.3D-10, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 -0.476053 1 O s 8 0.472654 1 O py 4 0.436791 1 O py Vector 5 Occ=2.000000D+00 E=-2.568096D-01 MO Center= 4.7D-08, -2.5D-01, 6.6D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623413 1 O px 3 0.530512 1 O px Vector 6 Occ=0.000000D+00 E= 8.729700D-02 MO Center= -2.8D-08, 4.1D-01, -1.3D-09, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.947658 1 O s 11 -0.799856 2 H s 13 -0.799856 3 H s 8 0.473349 1 O py 4 0.268851 1 O py Vector 7 Occ=0.000000D+00 E= 1.768198D-01 MO Center= -2.1D-08, 3.4D-01, 1.0D-09, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.040434 2 H s 13 -1.040434 3 H s 9 -0.730107 1 O pz 5 -0.372767 1 O pz Vector 8 Occ=0.000000D+00 E= 9.138225D-01 MO Center= -9.1D-09, 2.3D-01, -3.5D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.938170 2 H s 12 -0.938170 3 H s 11 -0.830106 2 H s 13 0.830106 3 H s 9 -0.240817 1 O pz 5 -0.211870 1 O pz Vector 9 Occ=0.000000D+00 E= 9.744145D-01 MO Center= -3.2D-08, 3.8D-01, 2.7D-09, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.936891 2 H s 12 0.936891 3 H s 11 -0.576736 2 H s 13 -0.576736 3 H s 4 -0.317826 1 O py Vector 10 Occ=0.000000D+00 E= 1.438598D+00 MO Center= 5.7D-08, -2.5D-01, 6.6D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024551 1 O px 7 -0.970826 1 O px Vector 11 Occ=0.000000D+00 E= 1.527259D+00 MO Center= 6.1D-08, -4.1D-01, 7.2D-10, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.168439 1 O py 4 -0.984869 1 O py 10 -0.318282 2 H s 12 -0.318282 3 H s 6 0.156429 1 O s Vector 12 Occ=0.000000D+00 E= 1.644825D+00 MO Center= 5.7D-08, -3.1D-01, 8.4D-10, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.424477 1 O pz 5 -1.034594 1 O pz 11 -0.454748 2 H s 13 0.454748 3 H s 10 -0.203148 2 H s 12 0.203148 3 H s Vector 13 Occ=0.000000D+00 E= 2.730159D+00 MO Center= 3.0D-08, -6.3D-02, 4.5D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.927479 1 O s 2 -1.626796 1 O s 8 0.480846 1 O py 11 -0.339986 2 H s 13 -0.339986 3 H s 10 -0.277980 2 H s 12 -0.277980 3 H s 4 -0.155121 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.471967 0.000000 -0.000000 0.000502 -0.000000 2 H -0.000000 0.686053 1.484953 0.000000 -0.000251 0.000170 3 H -0.000000 0.686053 -1.484953 0.000000 -0.000251 -0.000170 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 4 neb: final energy -75.973964905305138 neb: running bead 5 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.798D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223979 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1194461 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9739485546 1.47D-03 7.89D-04 142.4 2 -75.9739487609 4.26D-05 1.91D-05 142.6 Total DFT energy = -75.973948760883 One electron energy = -122.092789061584 Coulomb energy = 44.828177701553 Exchange-Corr. energy = -7.540915012354 Nuclear repulsion energy = 8.831577611503 Numeric. integr. density = 10.000001689716 Total iterative time = 0.6s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.749815D-01 MO Center= -4.0D-08, -8.9D-02, 4.6D-10, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.685723 1 O s 1 -0.226463 1 O s 2 0.216863 1 O s Vector 3 Occ=2.000000D+00 E=-4.936299D-01 MO Center= 2.0D-08, -7.0D-02, 7.5D-11, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.406831 1 O pz 9 0.345522 1 O pz 10 0.231382 2 H s 12 -0.231382 3 H s 11 0.210509 2 H s 13 -0.210509 3 H s Vector 4 Occ=2.000000D+00 E=-3.252304D-01 MO Center= 3.3D-07, -4.1D-01, 6.7D-10, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 -0.474255 1 O s 8 0.474239 1 O py 4 0.437531 1 O py Vector 5 Occ=2.000000D+00 E=-2.564507D-01 MO Center= -1.6D-07, -3.1D-01, 6.1D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623503 1 O px 3 0.530418 1 O px Vector 6 Occ=0.000000D+00 E= 8.731640D-02 MO Center= -8.4D-08, 3.4D-01, -1.3D-09, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.949296 1 O s 11 -0.800302 2 H s 13 -0.800302 3 H s 8 0.471413 1 O py 4 0.267846 1 O py Vector 7 Occ=0.000000D+00 E= 1.771767D-01 MO Center= -2.1D-08, 2.7D-01, 1.0D-09, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.039755 2 H s 13 -1.039755 3 H s 9 -0.731101 1 O pz 5 -0.372683 1 O pz Vector 8 Occ=0.000000D+00 E= 9.162930D-01 MO Center= -8.9D-09, 1.7D-01, -3.7D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.938856 2 H s 12 -0.938856 3 H s 11 -0.827141 2 H s 13 0.827141 3 H s 9 -0.241543 1 O pz 5 -0.215003 1 O pz Vector 9 Occ=0.000000D+00 E= 9.717201D-01 MO Center= 4.0D-08, 3.1D-01, 3.0D-09, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.936971 2 H s 12 0.936971 3 H s 11 -0.577525 2 H s 13 -0.577525 3 H s 4 -0.313222 1 O py Vector 10 Occ=0.000000D+00 E= 1.438927D+00 MO Center= 1.6D-08, -3.1D-01, 6.1D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024600 1 O px 7 -0.970768 1 O px Vector 11 Occ=0.000000D+00 E= 1.525845D+00 MO Center= 1.5D-07, -4.7D-01, 6.5D-10, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.165417 1 O py 4 -0.986324 1 O py 10 -0.313343 2 H s 12 -0.313343 3 H s 6 0.157152 1 O s Vector 12 Occ=0.000000D+00 E= 1.646609D+00 MO Center= 5.7D-08, -3.8D-01, 7.7D-10, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.428353 1 O pz 5 -1.034393 1 O pz 11 -0.453021 2 H s 13 0.453021 3 H s 10 -0.207143 2 H s 12 0.207143 3 H s Vector 13 Occ=0.000000D+00 E= 2.729295D+00 MO Center= -3.2D-08, -1.3D-01, 4.2D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.926570 1 O s 2 -1.626904 1 O s 8 0.475222 1 O py 11 -0.341044 2 H s 13 -0.341044 3 H s 10 -0.274695 2 H s 12 -0.274695 3 H s 4 -0.153281 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.592362 0.000000 0.000000 0.001490 -0.000000 2 H -0.000000 0.557874 1.491086 -0.000000 -0.000745 0.001230 3 H -0.000000 0.557874 -1.491086 -0.000000 -0.000745 -0.001230 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 5 neb: final energy -75.973948760882550 neb: running bead 6 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.810D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 298637 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1194471 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9715509148 1.24D-02 6.45D-03 143.0 2 -75.9715632529 3.71D-05 2.02D-05 143.3 Total DFT energy = -75.971563252928 One electron energy = -122.253515427137 Coulomb energy = 44.939116980520 Exchange-Corr. energy = -7.548649077461 Nuclear repulsion energy = 8.891484271151 Numeric. integr. density = 9.999998747671 Total iterative time = 0.6s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.681944D-01 MO Center= -4.8D-08, -1.1D-01, 6.5D-10, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.686524 1 O s 1 -0.227360 1 O s 2 0.217718 1 O s Vector 3 Occ=2.000000D+00 E=-5.086180D-01 MO Center= 2.2D-08, -1.0D-01, -1.7D-10, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.404185 1 O pz 9 0.338043 1 O pz 10 0.234746 2 H s 12 -0.234746 3 H s 11 0.198821 2 H s 13 -0.198821 3 H s Vector 4 Occ=2.000000D+00 E=-3.057567D-01 MO Center= 4.2D-07, -4.3D-01, 5.1D-10, r^2= 6.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.498177 1 O py 4 0.449148 1 O py 6 -0.447922 1 O s Vector 5 Occ=2.000000D+00 E=-2.518764D-01 MO Center= -2.2D-07, -3.2D-01, 5.2D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.625140 1 O px 3 0.528688 1 O px Vector 6 Occ=0.000000D+00 E= 8.961710D-02 MO Center= -1.0D-07, 2.7D-01, -2.3D-09, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.986549 1 O s 11 -0.811175 2 H s 13 -0.811175 3 H s 8 0.438166 1 O py 4 0.249169 1 O py Vector 7 Occ=0.000000D+00 E= 1.861139D-01 MO Center= -2.8D-08, 2.2D-01, 2.5D-09, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.048749 2 H s 13 -1.048749 3 H s 9 -0.747493 1 O pz 5 -0.368818 1 O pz Vector 8 Occ=0.000000D+00 E= 9.379423D-01 MO Center= 2.2D-08, 2.6D-01, -1.9D-08, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.940181 2 H s 12 0.940181 3 H s 11 -0.581956 2 H s 13 -0.581956 3 H s 4 -0.249388 1 O py 8 -0.172702 1 O py Vector 9 Occ=0.000000D+00 E= 9.597491D-01 MO Center= -6.9D-09, 8.3D-02, 1.8D-08, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.951742 2 H s 12 -0.951741 3 H s 11 -0.775330 2 H s 13 0.775330 3 H s 9 -0.270492 1 O pz 5 -0.263863 1 O pz Vector 10 Occ=0.000000D+00 E= 1.443545D+00 MO Center= 3.2D-08, -3.2D-01, 5.2D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.025493 1 O px 7 -0.969715 1 O px Vector 11 Occ=0.000000D+00 E= 1.505702D+00 MO Center= 1.7D-07, -4.5D-01, 4.7D-10, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.125043 1 O py 4 -1.004179 1 O py 10 -0.243802 2 H s 12 -0.243802 3 H s 6 0.174072 1 O s Vector 12 Occ=0.000000D+00 E= 1.675518D+00 MO Center= 7.0D-08, -4.1D-01, 6.3D-10, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.498616 1 O pz 5 -1.030610 1 O pz 11 -0.444498 2 H s 13 0.444498 3 H s 10 -0.266355 2 H s 12 0.266355 3 H s Vector 13 Occ=0.000000D+00 E= 2.722551D+00 MO Center= -2.9D-08, -1.6D-01, 5.0D-10, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.929079 1 O s 2 -1.630492 1 O s 8 0.399412 1 O py 11 -0.360655 2 H s 13 -0.360655 3 H s 10 -0.231999 2 H s 12 -0.231999 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.607966 0.000000 0.000000 0.024688 0.000000 2 H -0.000000 0.414690 1.561639 -0.000000 -0.012344 0.008191 3 H -0.000000 0.414690 -1.561639 -0.000000 -0.012344 -0.008191 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 6 neb: final energy -75.971563252927766 neb: running bead 7 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.854D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223979 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1194461 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9640436486 1.94D-02 9.21D-03 143.7 2 -75.9640838099 8.44D-05 5.94D-05 143.9 Total DFT energy = -75.964083809872 One electron energy = -122.389957615450 Coulomb energy = 45.048495783605 Exchange-Corr. energy = -7.554782255533 Nuclear repulsion energy = 8.932160277506 Numeric. integr. density = 9.999999134600 Total iterative time = 0.4s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.579745D-01 MO Center= -6.1D-08, -1.2D-01, 2.4D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.687371 1 O s 1 -0.228386 1 O s 2 0.218716 1 O s Vector 3 Occ=2.000000D+00 E=-5.225770D-01 MO Center= 2.6D-08, -1.2D-01, -6.4D-11, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.401300 1 O pz 9 0.332063 1 O pz 10 0.236603 2 H s 12 -0.236603 3 H s 11 0.188240 2 H s 13 -0.188240 3 H s Vector 4 Occ=2.000000D+00 E=-2.830283D-01 MO Center= 5.8D-07, -4.2D-01, 2.0D-10, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.527484 1 O py 4 0.463134 1 O py 6 -0.408656 1 O s Vector 5 Occ=2.000000D+00 E=-2.456828D-01 MO Center= -3.2D-07, -3.1D-01, 1.9D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.627165 1 O px 3 0.526544 1 O px Vector 6 Occ=0.000000D+00 E= 8.857716D-02 MO Center= -1.2D-07, 1.9D-01, -8.2D-10, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.023814 1 O s 11 -0.815547 2 H s 13 -0.815547 3 H s 8 0.391707 1 O py 4 0.224413 1 O py Vector 7 Occ=0.000000D+00 E= 1.948227D-01 MO Center= -3.8D-08, 1.7D-01, 8.7D-10, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.058334 2 H s 13 -1.058334 3 H s 9 -0.764131 1 O pz 5 -0.363371 1 O pz Vector 8 Occ=0.000000D+00 E= 8.911554D-01 MO Center= -6.3D-09, 2.2D-01, -1.4D-09, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.934152 2 H s 12 0.934152 3 H s 11 -0.597603 2 H s 13 -0.597603 3 H s 4 -0.180490 1 O py 8 -0.177608 1 O py Vector 9 Occ=0.000000D+00 E= 1.016658D+00 MO Center= -4.9D-09, 2.2D-02, 1.1D-09, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.960110 2 H s 12 -0.960110 3 H s 11 -0.727137 2 H s 13 0.727137 3 H s 5 -0.333852 1 O pz 9 -0.274107 1 O pz Vector 10 Occ=0.000000D+00 E= 1.449605D+00 MO Center= 5.4D-08, -3.1D-01, 1.9D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.026596 1 O px 7 -0.968406 1 O px Vector 11 Occ=0.000000D+00 E= 1.489544D+00 MO Center= 2.0D-07, -4.0D-01, 2.0D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.077486 1 O py 4 1.018045 1 O py 6 -0.175532 1 O s 10 0.171379 2 H s 12 0.171379 3 H s Vector 12 Occ=0.000000D+00 E= 1.722353D+00 MO Center= 9.2D-08, -4.1D-01, 2.1D-10, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.597073 1 O pz 5 -1.020232 1 O pz 11 -0.428933 2 H s 13 0.428933 3 H s 10 -0.357606 2 H s 12 0.357606 3 H s Vector 13 Occ=0.000000D+00 E= 2.714376D+00 MO Center= -2.4D-08, -1.8D-01, 1.9D-10, r^2= 7.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.921307 1 O s 2 -1.631029 1 O s 11 -0.377458 2 H s 13 -0.377458 3 H s 8 0.312528 1 O py 10 -0.186082 2 H s 12 -0.186082 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.577479 0.000000 0.000000 0.046008 -0.000000 2 H -0.000000 0.288999 1.639734 -0.000000 -0.023004 0.015303 3 H -0.000000 0.288999 -1.639734 -0.000000 -0.023004 -0.015303 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 7 neb: final energy -75.964083809872491 neb: running bead 8 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.895D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223977 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1194451 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9479127949 1.05D-02 6.28D-03 144.7 2 -75.9479188215 1.33D-05 5.49D-06 144.9 Total DFT energy = -75.947918821515 One electron energy = -122.789640527828 Coulomb energy = 45.307450246214 Exchange-Corr. energy = -7.571154144002 Nuclear repulsion energy = 9.105425604100 Numeric. integr. density = 9.999999713409 Total iterative time = 0.9s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.465036D-01 MO Center= -9.1D-08, -8.2D-02, 8.5D-11, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.684644 1 O s 1 -0.229492 1 O s 2 0.219797 1 O s Vector 3 Occ=2.000000D+00 E=-5.427427D-01 MO Center= 3.2D-08, -9.0D-02, -2.5D-11, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.400314 1 O pz 9 0.325341 1 O pz 10 0.239242 2 H s 12 -0.239242 3 H s 11 0.173057 2 H s 13 -0.173057 3 H s Vector 4 Occ=2.000000D+00 E=-2.545131D-01 MO Center= 9.4D-07, -3.5D-01, 7.8D-11, r^2= 5.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.572685 1 O py 4 0.485339 1 O py 6 -0.326668 1 O s Vector 5 Occ=2.000000D+00 E=-2.372293D-01 MO Center= -6.1D-07, -2.3D-01, 6.3D-11, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.630583 1 O px 3 0.522913 1 O px Vector 6 Occ=0.000000D+00 E= 9.061905D-02 MO Center= -1.4D-07, 1.4D-01, -3.2D-10, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.095875 1 O s 11 -0.824683 2 H s 13 -0.824683 3 H s 8 0.301941 1 O py 4 0.173278 1 O py Vector 7 Occ=0.000000D+00 E= 2.097382D-01 MO Center= -5.8D-08, 1.4D-01, 3.3D-10, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.093885 2 H s 13 -1.093885 3 H s 9 -0.786156 1 O pz 5 -0.350141 1 O pz Vector 8 Occ=0.000000D+00 E= 8.381699D-01 MO Center= -2.1D-08, 1.8D-01, -3.2D-10, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.923406 2 H s 12 0.923406 3 H s 11 -0.612920 2 H s 13 -0.612920 3 H s 8 -0.163219 1 O py Vector 9 Occ=0.000000D+00 E= 1.115362D+00 MO Center= -2.3D-10, -7.4D-03, 2.0D-10, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.963140 2 H s 12 -0.963140 3 H s 11 -0.662178 2 H s 13 0.662178 3 H s 5 -0.451127 1 O pz 9 -0.264875 1 O pz Vector 10 Occ=0.000000D+00 E= 1.458582D+00 MO Center= 3.0D-08, -2.3D-01, 6.3D-11, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.028450 1 O px 7 -0.966184 1 O px Vector 11 Occ=0.000000D+00 E= 1.476541D+00 MO Center= 2.6D-07, -2.9D-01, 7.1D-11, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.027577 1 O py 8 -1.021964 1 O py 6 -0.160506 1 O s Vector 12 Occ=0.000000D+00 E= 1.811064D+00 MO Center= 1.3D-07, -3.6D-01, 6.2D-11, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.785071 1 O pz 5 -0.990951 1 O pz 10 -0.515322 2 H s 12 0.515322 3 H s 11 -0.431951 2 H s 13 0.431951 3 H s Vector 13 Occ=0.000000D+00 E= 2.716483D+00 MO Center= -1.3D-08, -1.4D-01, 7.1D-11, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.930015 1 O s 2 -1.632929 1 O s 11 -0.403629 2 H s 13 -0.403629 3 H s 8 0.206021 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.429582 0.000000 0.000000 0.067181 -0.000000 2 H -0.000000 0.192214 1.705849 -0.000000 -0.033590 0.009043 3 H -0.000000 0.192214 -1.705849 -0.000000 -0.033590 -0.009043 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 8 neb: final energy -75.947918821515117 neb: running bead 9 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.899D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223977 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1194451 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9319774335 9.78D-03 5.64D-03 145.4 2 -75.9319862023 2.30D-05 1.29D-05 145.6 Total DFT energy = -75.931986202321 One electron energy = -123.070570927141 Coulomb energy = 45.496215548125 Exchange-Corr. energy = -7.581226829743 Nuclear repulsion energy = 9.223596006438 Numeric. integr. density = 10.000001847074 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.340558D-01 MO Center= -7.3D-08, -4.2D-02, 1.3D-11, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.683376 1 O s 1 -0.230725 1 O s 2 0.220987 1 O s Vector 3 Occ=2.000000D+00 E=-5.550377D-01 MO Center= 3.8D-08, -5.5D-02, 1.7D-11, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.399941 1 O pz 9 0.324318 1 O pz 10 0.238731 2 H s 12 -0.238731 3 H s 11 0.162512 2 H s 13 -0.162512 3 H s Vector 4 Occ=2.000000D+00 E=-2.357664D-01 MO Center= 1.1D-06, -2.3D-01, 2.4D-11, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.610014 1 O py 4 0.504509 1 O py 6 -0.214586 1 O s Vector 5 Occ=2.000000D+00 E=-2.303438D-01 MO Center= -7.1D-07, -1.4D-01, 1.3D-11, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.633296 1 O px 3 0.520020 1 O px Vector 6 Occ=0.000000D+00 E= 9.153434D-02 MO Center= -1.3D-07, 9.2D-02, 1.7D-09, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.150135 1 O s 11 -0.826110 2 H s 13 -0.826110 3 H s 8 0.193938 1 O py 10 -0.166526 2 H s 12 -0.166526 3 H s Vector 7 Occ=0.000000D+00 E= 2.194350D-01 MO Center= -7.9D-08, 1.0D-01, -1.6D-09, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.118129 2 H s 13 -1.118129 3 H s 9 -0.801604 1 O pz 5 -0.339059 1 O pz Vector 8 Occ=0.000000D+00 E= 8.006028D-01 MO Center= -4.2D-07, 1.3D-01, 2.5D-11, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.909944 2 H s 12 0.909944 3 H s 11 -0.632733 2 H s 13 -0.632733 3 H s Vector 9 Occ=0.000000D+00 E= 1.197128D+00 MO Center= 1.5D-09, -6.4D-03, -1.5D-10, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.939962 2 H s 12 -0.939962 3 H s 11 -0.630912 2 H s 13 0.630912 3 H s 5 -0.562074 1 O pz 9 -0.190544 1 O pz Vector 10 Occ=0.000000D+00 E= 1.465842D+00 MO Center= 4.9D-07, -1.4D-01, 1.3D-11, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.029915 1 O px 7 -0.964408 1 O px Vector 11 Occ=0.000000D+00 E= 1.472140D+00 MO Center= 1.6D-07, -1.8D-01, 1.1D-11, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.030326 1 O py 8 -0.984959 1 O py Vector 12 Occ=0.000000D+00 E= 1.919244D+00 MO Center= 1.9D-07, -2.5D-01, 3.6D-11, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.970914 1 O pz 5 -0.948200 1 O pz 10 -0.680133 2 H s 12 0.680133 3 H s 11 -0.434251 2 H s 13 0.434251 3 H s Vector 13 Occ=0.000000D+00 E= 2.721135D+00 MO Center= 3.5D-08, -9.1D-02, -2.7D-11, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.933101 1 O s 2 -1.632778 1 O s 11 -0.420405 2 H s 13 -0.420405 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.262719 0.000000 0.000000 0.056728 -0.000000 2 H -0.000000 0.118985 1.748999 -0.000000 -0.028364 0.001538 3 H -0.000000 0.118985 -1.748999 -0.000000 -0.028364 -0.001538 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 9 neb: final energy -75.931986202320729 neb: running bead 10 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.889D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223979 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1194461 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9217011558 7.22D-03 4.76D-03 146.0 2 -75.9217041327 6.41D-06 3.69D-06 146.2 Total DFT energy = -75.921704132675 One electron energy = -123.243112595153 Coulomb energy = 45.609210773427 Exchange-Corr. energy = -7.586848757786 Nuclear repulsion energy = 9.299046446837 Numeric. integr. density = 10.000000808615 Total iterative time = 0.4s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.256994D-01 MO Center= -7.7D-08, -1.2D-02, -3.0D-11, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.683006 1 O s 1 -0.231698 1 O s 2 0.221979 1 O s Vector 3 Occ=2.000000D+00 E=-5.618089D-01 MO Center= 4.2D-08, -1.8D-02, 1.9D-11, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.400173 1 O pz 9 0.325692 1 O pz 10 0.237368 2 H s 12 -0.237368 3 H s 11 0.155874 2 H s 13 -0.155874 3 H s Vector 4 Occ=2.000000D+00 E=-2.271478D-01 MO Center= 1.3D-06, -8.2D-02, -6.4D-12, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.632225 1 O py 4 0.516568 1 O py Vector 5 Occ=2.000000D+00 E=-2.266412D-01 MO Center= -9.0D-07, -4.6D-02, -8.6D-12, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.634855 1 O px 3 0.518354 1 O px Vector 6 Occ=0.000000D+00 E= 9.295721D-02 MO Center= -1.3D-07, 3.2D-02, 1.2D-10, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.183075 1 O s 11 -0.826106 2 H s 13 -0.826106 3 H s 10 -0.177384 2 H s 12 -0.177384 3 H s Vector 7 Occ=0.000000D+00 E= 2.249065D-01 MO Center= -9.1D-08, 3.6D-02, -1.5D-10, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.132778 2 H s 13 -1.132778 3 H s 9 -0.810611 1 O pz 5 -0.331995 1 O pz Vector 8 Occ=0.000000D+00 E= 7.813546D-01 MO Center= -5.1D-07, 4.5D-02, 9.0D-11, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.901298 2 H s 12 0.901298 3 H s 11 -0.645516 2 H s 13 -0.645516 3 H s Vector 9 Occ=0.000000D+00 E= 1.247074D+00 MO Center= 1.8D-09, -2.0D-03, -5.7D-11, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.911502 2 H s 12 -0.911502 3 H s 5 -0.634232 1 O pz 11 -0.619460 2 H s 13 0.619460 3 H s Vector 10 Occ=0.000000D+00 E= 1.469855D+00 MO Center= 5.5D-07, -4.6D-02, -8.6D-12, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.030755 1 O px 7 -0.963383 1 O px Vector 11 Occ=0.000000D+00 E= 1.470532D+00 MO Center= 1.8D-07, -5.9D-02, -7.9D-12, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.030838 1 O py 8 -0.965623 1 O py Vector 12 Occ=0.000000D+00 E= 2.010244D+00 MO Center= 2.2D-07, -9.3D-02, 9.0D-12, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 2.103419 1 O pz 5 -0.912393 1 O pz 10 -0.797056 2 H s 12 0.797056 3 H s 11 -0.440587 2 H s 13 0.440587 3 H s Vector 13 Occ=0.000000D+00 E= 2.725315D+00 MO Center= 4.2D-08, -3.1D-02, -2.0D-11, r^2= 8.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.936218 1 O s 2 -1.632693 1 O s 11 -0.430293 2 H s 13 -0.430293 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.087121 -0.000000 -0.000000 0.021683 -0.000000 2 H -0.000000 0.039876 1.769963 0.000000 -0.010842 -0.005128 3 H -0.000000 0.039876 -1.769963 0.000000 -0.010842 0.005128 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 10 neb: final energy -75.921704132674776 neb: running bead 11 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.885D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223979 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1194461 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9216663593 7.17D-03 4.75D-03 146.6 2 -75.9216692406 6.26D-06 3.78D-06 146.9 Total DFT energy = -75.921669240593 One electron energy = -123.243815165175 Coulomb energy = 45.609638864866 Exchange-Corr. energy = -7.586872267548 Nuclear repulsion energy = 9.299379327264 Numeric. integr. density = 10.000000824905 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.256743D-01 MO Center= -7.6D-08, 1.2D-02, -2.6D-11, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.683004 1 O s 1 -0.231702 1 O s 2 0.221982 1 O s Vector 3 Occ=2.000000D+00 E=-5.618352D-01 MO Center= 4.1D-08, 1.8D-02, -1.4D-10, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.400176 1 O pz 9 0.325697 1 O pz 10 0.237363 2 H s 12 -0.237363 3 H s 11 0.155849 2 H s 13 -0.155849 3 H s Vector 4 Occ=2.000000D+00 E=-2.271245D-01 MO Center= 1.3D-06, 8.1D-02, -2.4D-11, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.632297 1 O py 4 0.516608 1 O py Vector 5 Occ=2.000000D+00 E=-2.266312D-01 MO Center= -8.9D-07, 4.5D-02, -1.5D-11, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.634860 1 O px 3 0.518349 1 O px Vector 6 Occ=0.000000D+00 E= 9.296763D-02 MO Center= -1.3D-07, -3.2D-02, 5.0D-10, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.183197 1 O s 11 -0.826112 2 H s 13 -0.826112 3 H s 10 -0.177415 2 H s 12 -0.177415 3 H s Vector 7 Occ=0.000000D+00 E= 2.249260D-01 MO Center= -9.0D-08, -3.6D-02, -3.1D-10, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.132837 2 H s 13 -1.132837 3 H s 9 -0.810641 1 O pz 5 -0.331969 1 O pz Vector 8 Occ=0.000000D+00 E= 7.812962D-01 MO Center= -5.0D-07, -4.5D-02, 1.0D-10, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.901271 2 H s 12 0.901271 3 H s 11 -0.645550 2 H s 13 -0.645550 3 H s Vector 9 Occ=0.000000D+00 E= 1.247255D+00 MO Center= 1.8D-09, 2.0D-03, -1.1D-10, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.911388 2 H s 12 -0.911388 3 H s 5 -0.634487 1 O pz 11 -0.619426 2 H s 13 0.619426 3 H s Vector 10 Occ=0.000000D+00 E= 1.469866D+00 MO Center= 5.4D-07, 4.5D-02, -1.5D-11, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.030758 1 O px 7 -0.963379 1 O px Vector 11 Occ=0.000000D+00 E= 1.470526D+00 MO Center= 1.8D-07, 5.8D-02, -1.7D-11, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.030838 1 O py 8 -0.965562 1 O py Vector 12 Occ=0.000000D+00 E= 2.010590D+00 MO Center= 2.2D-07, 9.2D-02, -1.3D-11, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 2.103916 1 O pz 5 -0.912253 1 O pz 10 -0.797482 2 H s 12 0.797482 3 H s 11 -0.440630 2 H s 13 0.440630 3 H s Vector 13 Occ=0.000000D+00 E= 2.725333D+00 MO Center= 4.1D-08, 3.0D-02, -2.2D-11, r^2= 8.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.936243 1 O s 2 -1.632694 1 O s 11 -0.430331 2 H s 13 -0.430331 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 0.085954 -0.000000 -0.000000 -0.021413 -0.000000 2 H -0.000000 -0.039400 1.770013 0.000000 0.010706 -0.005162 3 H -0.000000 -0.039400 -1.770013 0.000000 0.010706 0.005162 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 11 neb: final energy -75.921669240592607 neb: running bead 12 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.850D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223979 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1194461 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9318926876 1.22D-02 7.29D-03 147.3 2 -75.9319054575 2.82D-05 1.61D-05 147.7 Total DFT energy = -75.931905457502 One electron energy = -123.059255730708 Coulomb energy = 45.491387531981 Exchange-Corr. energy = -7.580727226733 Nuclear repulsion energy = 9.216689967958 Numeric. integr. density = 10.000001859987 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.336462D-01 MO Center= -9.1D-08, 4.2D-02, -1.2D-10, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.683541 1 O s 1 -0.230736 1 O s 2 0.220985 1 O s Vector 3 Occ=2.000000D+00 E=-5.546978D-01 MO Center= 2.7D-08, 5.5D-02, 1.9D-10, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.399774 1 O pz 9 0.324498 1 O pz 10 0.238583 2 H s 12 -0.238583 3 H s 11 0.162692 2 H s 13 -0.162692 3 H s Vector 4 Occ=2.000000D+00 E=-2.355577D-01 MO Center= 1.1D-06, 2.3D-01, -8.7D-11, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.610172 1 O py 4 0.504587 1 O py 6 0.213928 1 O s Vector 5 Occ=2.000000D+00 E=-2.301845D-01 MO Center= -7.9D-07, 1.4D-01, -7.0D-11, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.633305 1 O px 3 0.520011 1 O px Vector 6 Occ=0.000000D+00 E= 9.112188D-02 MO Center= -1.3D-07, -9.2D-02, -2.2D-09, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.149125 1 O s 11 -0.825399 2 H s 13 -0.825399 3 H s 8 -0.193334 1 O py 10 -0.166945 2 H s 12 -0.166945 3 H s Vector 7 Occ=0.000000D+00 E= 2.192873D-01 MO Center= -5.5D-08, -1.0D-01, 1.7D-09, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.117191 2 H s 13 -1.117191 3 H s 9 -0.801658 1 O pz 5 -0.339239 1 O pz Vector 8 Occ=0.000000D+00 E= 8.001979D-01 MO Center= -3.4D-08, -1.3D-01, 7.5D-10, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.909609 2 H s 12 0.909609 3 H s 11 -0.633842 2 H s 13 -0.633842 3 H s Vector 9 Occ=0.000000D+00 E= 1.196186D+00 MO Center= 9.8D-10, 6.1D-03, -3.7D-10, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.939329 2 H s 12 -0.939329 3 H s 11 -0.631506 2 H s 13 0.631506 3 H s 5 -0.561939 1 O pz 9 -0.188732 1 O pz Vector 10 Occ=0.000000D+00 E= 1.465950D+00 MO Center= 1.3D-08, 1.4D-01, -7.0D-11, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.029920 1 O px 7 -0.964402 1 O px Vector 11 Occ=0.000000D+00 E= 1.472208D+00 MO Center= 2.5D-07, 1.8D-01, -7.6D-11, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.030329 1 O py 8 -0.984778 1 O py Vector 12 Occ=0.000000D+00 E= 1.920242D+00 MO Center= 1.3D-07, 2.5D-01, -2.0D-10, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.969944 1 O pz 5 -0.948376 1 O pz 10 -0.680310 2 H s 12 0.680310 3 H s 11 -0.433058 2 H s 13 0.433058 3 H s Vector 13 Occ=0.000000D+00 E= 2.720787D+00 MO Center= -1.3D-08, 9.1D-02, 1.0D-10, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.931862 1 O s 2 -1.632569 1 O s 11 -0.419913 2 H s 13 -0.419913 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 0.261727 -0.000000 0.000000 -0.056295 -0.000000 2 H -0.000000 -0.118660 1.750647 -0.000000 0.028147 0.002303 3 H -0.000000 -0.118660 -1.750647 -0.000000 0.028147 -0.002303 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 12 neb: final energy -75.931905457502069 neb: running bead 13 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.427D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223977 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1194451 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9477074431 1.05D-02 6.27D-03 148.1 2 -75.9477134071 1.28D-05 5.46D-06 148.4 Total DFT energy = -75.947713407075 One electron energy = -122.792532927954 Coulomb energy = 45.309599740522 Exchange-Corr. energy = -7.571258812029 Nuclear repulsion energy = 9.106478592386 Numeric. integr. density = 9.999999688459 Total iterative time = 0.6s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.463230D-01 MO Center= 1.9D-08, 8.1D-02, 1.5D-10, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.684637 1 O s 1 -0.229507 1 O s 2 0.219811 1 O s Vector 3 Occ=2.000000D+00 E=-5.428996D-01 MO Center= -2.1D-09, 9.0D-02, -8.6D-11, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.400292 1 O pz 9 0.325314 1 O pz 10 0.239238 2 H s 12 -0.239238 3 H s 11 0.172927 2 H s 13 -0.172927 3 H s Vector 4 Occ=2.000000D+00 E=-2.542193D-01 MO Center= -3.4D-08, 3.5D-01, 4.3D-11, r^2= 5.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.573187 1 O py 4 0.485589 1 O py 6 0.325512 1 O s Vector 5 Occ=2.000000D+00 E=-2.371258D-01 MO Center= -2.8D-09, 2.3D-01, 5.8D-11, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.630619 1 O px 3 0.522874 1 O px Vector 6 Occ=0.000000D+00 E= 9.059626D-02 MO Center= 3.4D-09, -1.4D-01, -5.8D-10, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.096518 1 O s 11 -0.824669 2 H s 13 -0.824669 3 H s 8 -0.300772 1 O py 4 -0.172624 1 O py Vector 7 Occ=0.000000D+00 E= 2.098611D-01 MO Center= 3.8D-09, -1.4D-01, 7.1D-10, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.094138 2 H s 13 -1.094138 3 H s 9 -0.786371 1 O pz 5 -0.350012 1 O pz Vector 8 Occ=0.000000D+00 E= 8.375799D-01 MO Center= 6.8D-09, -1.8D-01, -5.9D-10, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.923210 2 H s 12 0.923210 3 H s 11 -0.613246 2 H s 13 -0.613246 3 H s 8 0.162692 1 O py Vector 9 Occ=0.000000D+00 E= 1.116391D+00 MO Center= 1.3D-11, 7.4D-03, 3.9D-10, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.962947 2 H s 12 -0.962947 3 H s 11 -0.661714 2 H s 13 0.661714 3 H s 5 -0.452540 1 O pz 9 -0.264085 1 O pz Vector 10 Occ=0.000000D+00 E= 1.458686D+00 MO Center= 6.3D-09, 2.3D-01, 5.8D-11, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.028469 1 O px 7 -0.966161 1 O px Vector 11 Occ=0.000000D+00 E= 1.476462D+00 MO Center= -2.0D-08, 2.9D-01, 5.4D-11, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.027636 1 O py 8 -1.021407 1 O py 6 0.160070 1 O s Vector 12 Occ=0.000000D+00 E= 1.812315D+00 MO Center= -8.7D-09, 3.5D-01, 1.3D-11, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.787280 1 O pz 5 -0.990500 1 O pz 10 -0.517353 2 H s 12 0.517353 3 H s 11 -0.431845 2 H s 13 0.431845 3 H s Vector 13 Occ=0.000000D+00 E= 2.716492D+00 MO Center= -2.5D-09, 1.4D-01, 1.0D-10, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.929951 1 O s 2 -1.632913 1 O s 11 -0.403828 2 H s 13 -0.403828 3 H s 8 -0.204850 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -0.000000 0.427616 0.000000 0.000000 -0.067197 0.000000 2 H 0.000000 -0.191331 1.706625 -0.000000 0.033598 0.009019 3 H 0.000000 -0.191331 -1.706625 -0.000000 0.033598 -0.009019 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 13 neb: final energy -75.947713407075213 neb: running bead 14 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.697D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223977 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1194451 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9638134513 1.91D-02 9.14D-03 148.7 2 -75.9638522178 8.22D-05 5.77D-05 149.0 Total DFT energy = -75.963852217760 One electron energy = -122.395345631799 Coulomb energy = 45.052217772714 Exchange-Corr. energy = -7.555013400179 Nuclear repulsion energy = 8.934289041504 Numeric. integr. density = 9.999999246999 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.577613D-01 MO Center= 3.6D-08, 1.2D-01, 4.5D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.687350 1 O s 1 -0.228406 1 O s 2 0.218735 1 O s Vector 3 Occ=2.000000D+00 E=-5.229281D-01 MO Center= -1.3D-08, 1.2D-01, -2.0D-10, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.401257 1 O pz 9 0.331925 1 O pz 10 0.236655 2 H s 12 -0.236655 3 H s 11 0.187978 2 H s 13 -0.187978 3 H s Vector 4 Occ=2.000000D+00 E=-2.824917D-01 MO Center= -3.0D-07, 4.2D-01, 2.1D-10, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.528232 1 O py 4 0.463496 1 O py 6 0.407558 1 O s Vector 5 Occ=2.000000D+00 E=-2.455317D-01 MO Center= 1.7D-07, 3.0D-01, 2.5D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.627221 1 O px 3 0.526485 1 O px Vector 6 Occ=0.000000D+00 E= 8.857946D-02 MO Center= 5.8D-08, -1.9D-01, -1.7D-09, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.024909 1 O s 11 -0.815688 2 H s 13 -0.815688 3 H s 8 -0.390415 1 O py 4 -0.223697 1 O py Vector 7 Occ=0.000000D+00 E= 1.950713D-01 MO Center= 2.0D-08, -1.7D-01, 2.0D-09, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.058804 2 H s 13 -1.058804 3 H s 9 -0.764536 1 O pz 5 -0.363188 1 O pz Vector 8 Occ=0.000000D+00 E= 8.901306D-01 MO Center= -1.9D-08, -2.2D-01, -2.9D-09, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.933995 2 H s 12 0.933995 3 H s 11 -0.597913 2 H s 13 -0.597913 3 H s 4 0.178968 1 O py 8 0.177625 1 O py Vector 9 Occ=0.000000D+00 E= 1.018186D+00 MO Center= 2.5D-09, -2.2D-02, 2.3D-09, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.960282 2 H s 12 -0.960282 3 H s 11 -0.725934 2 H s 13 0.725934 3 H s 5 -0.335678 1 O pz 9 -0.274230 1 O pz Vector 10 Occ=0.000000D+00 E= 1.449759D+00 MO Center= -5.5D-10, 3.0D-01, 2.5D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.026626 1 O px 7 -0.968371 1 O px Vector 11 Occ=0.000000D+00 E= 1.489227D+00 MO Center= -1.1D-07, 4.0D-01, 2.1D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.076421 1 O py 4 1.018295 1 O py 6 0.175501 1 O s 10 -0.169782 2 H s 12 -0.169782 3 H s Vector 12 Occ=0.000000D+00 E= 1.723642D+00 MO Center= -4.7D-08, 4.1D-01, 2.2D-10, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.599821 1 O pz 5 -1.019898 1 O pz 11 -0.428792 2 H s 13 0.428792 3 H s 10 -0.359989 2 H s 12 0.359989 3 H s Vector 13 Occ=0.000000D+00 E= 2.714300D+00 MO Center= 1.5D-08, 1.8D-01, 3.2D-10, r^2= 7.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.921316 1 O s 2 -1.631057 1 O s 11 -0.377897 2 H s 13 -0.377897 3 H s 8 -0.310562 1 O py 10 -0.185098 2 H s 12 -0.185098 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -0.000000 0.575567 0.000000 -0.000000 -0.046525 0.000000 2 H 0.000000 -0.286912 1.641256 0.000000 0.023263 0.015334 3 H 0.000000 -0.286912 -1.641256 0.000000 0.023263 -0.015334 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 14 neb: final energy -75.963852217759879 neb: running bead 15 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.563D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223973 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1194430 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9714655553 1.24D-02 6.44D-03 149.5 2 -75.9714777482 3.68D-05 2.00D-05 149.8 Total DFT energy = -75.971477748218 One electron energy = -122.255892694186 Coulomb energy = 44.940947126097 Exchange-Corr. energy = -7.548761701380 Nuclear repulsion energy = 8.892229521251 Numeric. integr. density = 9.999998674906 Total iterative time = 0.6s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.680359D-01 MO Center= -2.3D-08, 1.2D-01, 3.9D-10, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.686544 1 O s 1 -0.227378 1 O s 2 0.217736 1 O s Vector 3 Occ=2.000000D+00 E=-5.088762D-01 MO Center= 7.7D-09, 1.0D-01, -4.8D-11, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.404133 1 O pz 9 0.337923 1 O pz 10 0.234791 2 H s 12 -0.234791 3 H s 11 0.198623 2 H s 13 -0.198623 3 H s Vector 4 Occ=2.000000D+00 E=-3.053755D-01 MO Center= 1.4D-07, 4.3D-01, 4.1D-10, r^2= 6.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.498651 1 O py 4 0.449375 1 O py 6 0.447348 1 O s Vector 5 Occ=2.000000D+00 E=-2.517798D-01 MO Center= -6.9D-08, 3.2D-01, 3.9D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.625172 1 O px 3 0.528655 1 O px Vector 6 Occ=0.000000D+00 E= 8.962360D-02 MO Center= -2.6D-08, -2.6D-01, -1.3D-09, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.987192 1 O s 11 -0.811304 2 H s 13 -0.811304 3 H s 8 -0.437471 1 O py 4 -0.248795 1 O py Vector 7 Occ=0.000000D+00 E= 1.862660D-01 MO Center= -9.8D-09, -2.2D-01, 1.2D-09, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.048886 2 H s 13 -1.048886 3 H s 9 -0.747785 1 O pz 5 -0.368738 1 O pz Vector 8 Occ=0.000000D+00 E= 9.371812D-01 MO Center= 1.4D-08, -2.6D-01, -9.3D-09, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.940147 2 H s 12 0.940147 3 H s 11 -0.582147 2 H s 13 -0.582147 3 H s 4 0.248161 1 O py 8 0.172986 1 O py Vector 9 Occ=0.000000D+00 E= 9.606498D-01 MO Center= -2.4D-09, -8.1D-02, 8.7D-09, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.951946 2 H s 12 -0.951946 3 H s 11 -0.774438 2 H s 13 0.774438 3 H s 9 -0.270785 1 O pz 5 -0.264923 1 O pz Vector 10 Occ=0.000000D+00 E= 1.443640D+00 MO Center= -2.8D-10, 3.2D-01, 3.9D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.025510 1 O px 7 -0.969694 1 O px Vector 11 Occ=0.000000D+00 E= 1.505371D+00 MO Center= 6.1D-08, 4.5D-01, 4.0D-10, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.124225 1 O py 4 -1.004474 1 O py 10 0.242490 2 H s 12 0.242490 3 H s 6 -0.174226 1 O s Vector 12 Occ=0.000000D+00 E= 1.676175D+00 MO Center= 2.4D-08, 4.1D-01, 4.7D-10, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.500100 1 O pz 5 -1.030494 1 O pz 11 -0.444249 2 H s 13 0.444249 3 H s 10 -0.267697 2 H s 12 0.267697 3 H s Vector 13 Occ=0.000000D+00 E= 2.722395D+00 MO Center= -9.6D-09, 1.6D-01, 3.3D-10, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.928990 1 O s 2 -1.630523 1 O s 8 -0.397921 1 O py 11 -0.360975 2 H s 13 -0.360975 3 H s 10 -0.231177 2 H s 12 -0.231177 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 0.609173 0.000000 -0.000000 -0.025088 -0.000000 2 H -0.000000 -0.410964 1.563019 0.000000 0.012544 0.008334 3 H -0.000000 -0.410964 -1.563019 0.000000 0.012544 -0.008334 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 15 neb: final energy -75.971477748218234 neb: running bead 16 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.820D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 224343 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1196396 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9739522318 5.97D-03 3.09D-03 150.2 2 -75.9739556443 1.58D-05 1.14D-05 150.4 Total DFT energy = -75.973955644340 One electron energy = -122.081357339658 Coulomb energy = 44.821752173735 Exchange-Corr. energy = -7.540385672743 Nuclear repulsion energy = 8.826035194327 Numeric. integr. density = 10.000001656229 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.749713D-01 MO Center= -4.7D-08, 9.2D-02, 3.9D-10, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.685813 1 O s 1 -0.226456 1 O s 2 0.216858 1 O s Vector 3 Occ=2.000000D+00 E=-4.930649D-01 MO Center= 2.4D-08, 7.3D-02, 1.1D-10, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.406854 1 O pz 9 0.345810 1 O pz 10 0.231193 2 H s 12 -0.231193 3 H s 11 0.210951 2 H s 13 -0.210951 3 H s Vector 4 Occ=2.000000D+00 E=-3.257411D-01 MO Center= 4.0D-07, 4.1D-01, 6.5D-10, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.474803 1 O s 8 0.473580 1 O py 4 0.437194 1 O py Vector 5 Occ=2.000000D+00 E=-2.565492D-01 MO Center= -1.9D-07, 3.2D-01, 5.8D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623446 1 O px 3 0.530478 1 O px Vector 6 Occ=0.000000D+00 E= 8.706848D-02 MO Center= -1.0D-07, -3.4D-01, -9.0D-10, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.947627 1 O s 11 -0.799619 2 H s 13 -0.799619 3 H s 8 -0.472331 1 O py 4 -0.268467 1 O py Vector 7 Occ=0.000000D+00 E= 1.767468D-01 MO Center= -2.6D-08, -2.7D-01, 5.6D-10, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.038805 2 H s 13 -1.038805 3 H s 9 -0.730519 1 O pz 5 -0.372862 1 O pz Vector 8 Occ=0.000000D+00 E= 9.151166D-01 MO Center= -1.1D-08, -1.6D-01, -2.4D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.938334 2 H s 12 -0.938334 3 H s 11 -0.829107 2 H s 13 0.829107 3 H s 9 -0.239466 1 O pz 5 -0.213923 1 O pz Vector 9 Occ=0.000000D+00 E= 9.720386D-01 MO Center= 3.0D-08, -3.1D-01, 1.8D-09, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.936525 2 H s 12 0.936525 3 H s 11 -0.577938 2 H s 13 -0.577938 3 H s 4 0.314752 1 O py Vector 10 Occ=0.000000D+00 E= 1.438807D+00 MO Center= 4.4D-08, 3.2D-01, 5.8D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024568 1 O px 7 -0.970805 1 O px Vector 11 Occ=0.000000D+00 E= 1.526519D+00 MO Center= 1.7D-07, 4.8D-01, 6.7D-10, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.166201 1 O py 4 -0.985815 1 O py 10 0.315115 2 H s 12 0.315115 3 H s 6 -0.155940 1 O s Vector 12 Occ=0.000000D+00 E= 1.645982D+00 MO Center= 7.1D-08, 3.8D-01, 7.2D-10, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.426412 1 O pz 5 -1.034409 1 O pz 11 -0.452475 2 H s 13 0.452475 3 H s 10 -0.206105 2 H s 12 0.206105 3 H s Vector 13 Occ=0.000000D+00 E= 2.729156D+00 MO Center= -3.5D-08, 1.3D-01, 3.7D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.925538 1 O s 2 -1.626616 1 O s 8 -0.476914 1 O py 11 -0.340209 2 H s 13 -0.340209 3 H s 10 -0.275634 2 H s 12 -0.275634 3 H s 4 0.154096 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 0.600487 0.000000 0.000000 -0.000501 -0.000000 2 H -0.000000 -0.553474 1.489839 -0.000000 0.000251 0.001322 3 H -0.000000 -0.553474 -1.489839 -0.000000 0.000251 -0.001322 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 16 neb: final energy -75.973955644340265 neb: running bead 17 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.593D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 224332 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1196335 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9739632826 5.91D-04 2.55D-04 150.9 2 -75.9739633141 1.71D-05 7.64D-06 151.1 Total DFT energy = -75.973963314083 One electron energy = -122.092896268515 Coulomb energy = 44.826599891961 Exchange-Corr. energy = -7.540875373120 Nuclear repulsion energy = 8.833208435591 Numeric. integr. density = 10.000001610318 Total iterative time = 0.4s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.755557D-01 MO Center= -2.3D-08, 2.5D-02, 5.3D-10, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.685496 1 O s 1 -0.226388 1 O s 2 0.216793 1 O s Vector 3 Occ=2.000000D+00 E=-4.929550D-01 MO Center= 9.3D-09, 6.5D-03, -1.8D-10, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.407063 1 O pz 9 0.345878 1 O pz 10 0.231270 2 H s 12 -0.231270 3 H s 11 0.211077 2 H s 13 -0.211077 3 H s Vector 4 Occ=2.000000D+00 E=-3.262860D-01 MO Center= 1.5D-07, 3.4D-01, 6.4D-10, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.475643 1 O s 8 0.473023 1 O py 4 0.436960 1 O py Vector 5 Occ=2.000000D+00 E=-2.567079D-01 MO Center= -7.2D-08, 2.5D-01, 6.5D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623437 1 O px 3 0.530487 1 O px Vector 6 Occ=0.000000D+00 E= 8.732324D-02 MO Center= -3.0D-08, -4.1D-01, -2.1D-09, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.948076 1 O s 11 -0.799987 2 H s 13 -0.799987 3 H s 8 -0.472918 1 O py 4 -0.268601 1 O py Vector 7 Occ=0.000000D+00 E= 1.769186D-01 MO Center= -1.0D-08, -3.3D-01, 2.3D-09, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.040357 2 H s 13 -1.040357 3 H s 9 -0.730322 1 O pz 5 -0.372727 1 O pz Vector 8 Occ=0.000000D+00 E= 9.143524D-01 MO Center= -4.3D-09, -2.3D-01, 3.3D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.938319 2 H s 12 -0.938319 3 H s 11 -0.829447 2 H s 13 0.829447 3 H s 9 -0.241073 1 O pz 5 -0.212523 1 O pz Vector 9 Occ=0.000000D+00 E= 9.739001D-01 MO Center= 2.1D-08, -3.8D-01, -4.3D-09, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.936933 2 H s 12 0.936933 3 H s 11 -0.576857 2 H s 13 -0.576857 3 H s 4 0.316865 1 O py Vector 10 Occ=0.000000D+00 E= 1.438693D+00 MO Center= 3.9D-09, 2.5D-01, 6.5D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024564 1 O px 7 -0.970810 1 O px Vector 11 Occ=0.000000D+00 E= 1.526987D+00 MO Center= 6.9D-08, 4.1D-01, 8.3D-10, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.167822 1 O py 4 -0.985179 1 O py 10 0.317252 2 H s 12 0.317252 3 H s 6 -0.156631 1 O s Vector 12 Occ=0.000000D+00 E= 1.645216D+00 MO Center= 2.7D-08, 3.2D-01, 6.8D-10, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.425296 1 O pz 5 -1.034553 1 O pz 11 -0.454435 2 H s 13 0.454435 3 H s 10 -0.203943 2 H s 12 0.203943 3 H s Vector 13 Occ=0.000000D+00 E= 2.730028D+00 MO Center= -1.4D-08, 6.5D-02, 4.8D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.927348 1 O s 2 -1.626830 1 O s 8 -0.479697 1 O py 11 -0.340223 2 H s 13 -0.340223 3 H s 10 -0.277307 2 H s 12 -0.277307 3 H s 4 0.154733 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 0.474695 0.000000 -0.000000 -0.000665 -0.000000 2 H -0.000000 -0.681681 1.486182 0.000000 0.000333 0.000390 3 H -0.000000 -0.681681 -1.486182 0.000000 0.000333 -0.000390 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 17 neb: final energy -75.973963314083306 neb: running bead 18 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.583D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 224315 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1196244 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9739571284 3.17D-03 1.52D-03 151.4 2 -75.9739578680 9.55D-06 4.80D-06 151.6 Total DFT energy = -75.973957868032 One electron energy = -122.119448249740 Coulomb energy = 44.837973482763 Exchange-Corr. energy = -7.542006976684 Nuclear repulsion energy = 8.849523875629 Numeric. integr. density = 10.000001497037 Total iterative time = 0.4s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.768282D-01 MO Center= -2.2D-08, -4.3D-02, 4.7D-10, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.684785 1 O s 1 -0.226240 1 O s 2 0.216654 1 O s Vector 3 Occ=2.000000D+00 E=-4.927937D-01 MO Center= 8.6D-09, -6.1D-02, 1.1D-10, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.407516 1 O pz 9 0.345983 1 O pz 10 0.231461 2 H s 12 -0.231461 3 H s 11 0.211300 2 H s 13 -0.211300 3 H s Vector 4 Occ=2.000000D+00 E=-3.273924D-01 MO Center= 1.4D-07, 2.8D-01, 7.1D-10, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.477392 1 O s 8 0.471907 1 O py 4 0.436504 1 O py Vector 5 Occ=2.000000D+00 E=-2.570393D-01 MO Center= -6.5D-08, 1.8D-01, 6.4D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623428 1 O px 3 0.530497 1 O px Vector 6 Occ=0.000000D+00 E= 8.789530D-02 MO Center= -2.8D-08, -4.8D-01, -1.2D-09, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.949269 1 O s 11 -0.800859 2 H s 13 -0.800859 3 H s 8 -0.474041 1 O py 4 -0.268799 1 O py Vector 7 Occ=0.000000D+00 E= 1.773525D-01 MO Center= -9.3D-09, -4.0D-01, 9.1D-10, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.043879 2 H s 13 -1.043879 3 H s 9 -0.729982 1 O pz 5 -0.372411 1 O pz Vector 8 Occ=0.000000D+00 E= 9.128706D-01 MO Center= -3.9D-09, -3.0D-01, -3.0D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.938344 2 H s 12 -0.938344 3 H s 11 -0.829910 2 H s 13 0.829910 3 H s 9 -0.244787 1 O pz 5 -0.209673 1 O pz Vector 9 Occ=0.000000D+00 E= 9.778866D-01 MO Center= 1.9D-08, -4.5D-01, 2.3D-09, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.937869 2 H s 12 0.937869 3 H s 11 -0.574482 2 H s 13 -0.574482 3 H s 4 0.321239 1 O py Vector 10 Occ=0.000000D+00 E= 1.438463D+00 MO Center= 3.1D-09, 1.8D-01, 6.4D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024558 1 O px 7 -0.970817 1 O px Vector 11 Occ=0.000000D+00 E= 1.527900D+00 MO Center= 6.4D-08, 3.5D-01, 7.1D-10, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.171242 1 O py 4 -0.983852 1 O py 10 0.321653 2 H s 12 0.321653 3 H s 6 -0.158320 1 O s Vector 12 Occ=0.000000D+00 E= 1.643683D+00 MO Center= 2.5D-08, 2.5D-01, 8.1D-10, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.423165 1 O pz 5 -1.034854 1 O pz 11 -0.458750 2 H s 13 0.458750 3 H s 10 -0.199443 2 H s 12 0.199443 3 H s Vector 13 Occ=0.000000D+00 E= 2.731927D+00 MO Center= -1.3D-08, -3.3D-03, 4.3D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.931420 1 O s 2 -1.627331 1 O s 8 -0.485489 1 O py 11 -0.340368 2 H s 13 -0.340368 3 H s 10 -0.280807 2 H s 12 -0.280807 3 H s 4 0.155978 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 0.347712 0.000000 0.000000 -0.001192 -0.000000 2 H -0.000000 -0.813313 1.478459 -0.000000 0.000596 -0.001655 3 H -0.000000 -0.813313 -1.478459 -0.000000 0.000596 0.001655 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 18 neb: final energy -75.973957868032230 neb: running bead 19 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.688D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 224292 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1196112 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9734650938 3.13D-02 1.51D-02 152.3 2 -75.9735398668 9.63D-04 4.60D-04 152.4 3 -75.9735399819 4.41D-06 2.81D-06 152.7 Total DFT energy = -75.973539981897 One electron energy = -122.359620439890 Coulomb energy = 44.957521304426 Exchange-Corr. energy = -7.552746343573 Nuclear repulsion energy = 8.981305497141 Numeric. integr. density = 10.000001219888 Total iterative time = 0.9s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.824499D-01 MO Center= -8.2D-08, -1.2D-01, 3.1D-10, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.680713 1 O s 1 -0.225713 1 O s 2 0.216166 1 O s Vector 3 Occ=2.000000D+00 E=-4.984627D-01 MO Center= 1.3D-08, -1.3D-01, 5.6D-11, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.409193 1 O pz 9 0.343063 1 O pz 10 0.234421 2 H s 12 -0.234421 3 H s 11 0.207366 2 H s 13 -0.207366 3 H s Vector 4 Occ=2.000000D+00 E=-3.264756D-01 MO Center= 1.6D-07, 2.1D-01, 3.0D-10, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.478605 1 O s 8 0.474416 1 O py 4 0.438337 1 O py Vector 5 Occ=2.000000D+00 E=-2.574267D-01 MO Center= 4.2D-10, 1.1D-01, 3.5D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623990 1 O px 3 0.529903 1 O px Vector 6 Occ=0.000000D+00 E= 9.303503D-02 MO Center= 5.7D-09, -5.5D-01, -3.2D-09, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.972655 1 O s 11 -0.812107 2 H s 13 -0.812107 3 H s 8 -0.468518 1 O py 4 -0.262763 1 O py Vector 7 Occ=0.000000D+00 E= 1.838345D-01 MO Center= -1.5D-08, -4.8D-01, 3.1D-09, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.069373 2 H s 13 -1.069373 3 H s 9 -0.734805 1 O pz 5 -0.369082 1 O pz Vector 8 Occ=0.000000D+00 E= 9.197354D-01 MO Center= -4.6D-09, -3.5D-01, -1.3D-09, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.944414 2 H s 12 -0.944414 3 H s 11 -0.809093 2 H s 13 0.809093 3 H s 9 -0.284587 1 O pz 5 -0.209153 1 O pz Vector 9 Occ=0.000000D+00 E= 9.919413D-01 MO Center= -8.0D-09, -5.1D-01, 8.3D-10, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.947302 2 H s 12 0.947302 3 H s 11 -0.559418 2 H s 13 -0.559418 3 H s 4 0.322711 1 O py 8 0.170762 1 O py Vector 10 Occ=0.000000D+00 E= 1.438776D+00 MO Center= -2.0D-08, 1.1D-01, 3.5D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024866 1 O px 7 -0.970455 1 O px Vector 11 Occ=0.000000D+00 E= 1.524038D+00 MO Center= 1.0D-07, 2.7D-01, 3.5D-10, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.177086 1 O py 4 -0.983986 1 O py 10 0.320490 2 H s 12 0.320490 3 H s 6 -0.179582 1 O s Vector 12 Occ=0.000000D+00 E= 1.643964D+00 MO Center= 3.8D-08, 1.7D-01, 4.4D-10, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.434891 1 O pz 5 -1.036053 1 O pz 11 -0.483456 2 H s 13 0.483456 3 H s 10 -0.191087 2 H s 12 0.191087 3 H s Vector 13 Occ=0.000000D+00 E= 2.741148D+00 MO Center= -1.2D-08, -7.8D-02, 3.4D-10, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.960540 1 O s 2 -1.632657 1 O s 8 -0.491010 1 O py 11 -0.350510 2 H s 13 -0.350510 3 H s 10 -0.284965 2 H s 12 -0.284965 3 H s 4 0.151996 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 0.204269 0.000000 -0.000000 -0.015052 -0.000000 2 H -0.000000 -0.935539 1.459844 0.000000 0.007526 -0.011834 3 H -0.000000 -0.935539 -1.459844 0.000000 0.007526 0.011834 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 19 neb: final energy -75.973539981896920 neb: sum0,sum0_old= 5.1299006643330050E-003 9.5640811874404732E-003 2 T 0.50000000000000000 neb: Path Energy # 1 ---------------------------- neb: 1 -75.970000166349976 neb: 2 -75.973538285312742 neb: 3 -75.973956424771188 neb: 4 -75.973964905305138 neb: 5 -75.973948760882550 neb: 6 -75.971563252927766 neb: 7 -75.964083809872491 neb: 8 -75.947918821515117 neb: 9 -75.931986202320729 neb: 10 -75.921704132674776 neb: 11 -75.921669240592607 neb: 12 -75.931905457502069 neb: 13 -75.947713407075213 neb: 14 -75.963852217759879 neb: 15 -75.971477748218234 neb: 16 -75.973955644340265 neb: 17 -75.973963314083306 neb: 18 -75.973957868032230 neb: 19 -75.973539981896920 neb: 20 -75.970000163960066 XYZ FILE for bead_list:bead_list ------------------------------------------ 3 energy= -75.970000166349976 O 0.000000 -0.022939 0.000000 H 0.000000 0.550469 0.754065 H 0.000000 0.550469 -0.754065 3 energy= -75.973538285312742 O 0.000000 -0.107539 0.000000 H -0.000000 0.496063 0.772199 H -0.000000 0.496063 -0.772199 3 energy= -75.973956424771188 O 0.000000 -0.183176 0.000000 H -0.000000 0.432330 0.781824 H -0.000000 0.432330 -0.781824 3 energy= -75.973964905305138 O 0.000000 -0.249754 0.000000 H -0.000000 0.363043 0.785803 H -0.000000 0.363043 -0.785803 3 energy= -75.973948760882550 O 0.000000 -0.313464 0.000000 H -0.000000 0.295214 0.789048 H -0.000000 0.295214 -0.789048 3 energy= -75.971563252927766 O 0.000000 -0.321722 0.000000 H -0.000000 0.219444 0.826383 H -0.000000 0.219444 -0.826383 3 energy= -75.964083809872491 O 0.000000 -0.305589 0.000000 H -0.000000 0.152932 0.867710 H -0.000000 0.152932 -0.867710 3 energy= -75.947918821515117 O 0.000000 -0.227325 0.000000 H -0.000000 0.101715 0.902696 H -0.000000 0.101715 -0.902696 3 energy= -75.931986202320729 O 0.000000 -0.139025 0.000000 H -0.000000 0.062964 0.925530 H -0.000000 0.062964 -0.925530 3 energy= -75.921704132674776 O 0.000000 -0.046102 -0.000000 H -0.000000 0.021101 0.936624 H -0.000000 0.021101 -0.936624 3 energy= -75.921669240592607 O 0.000000 0.045485 -0.000000 H -0.000000 -0.020850 0.936650 H -0.000000 -0.020850 -0.936650 3 energy= -75.931905457502069 O 0.000000 0.138500 -0.000000 H -0.000000 -0.062792 0.926402 H -0.000000 -0.062792 -0.926402 3 energy= -75.947713407075213 O -0.000000 0.226285 0.000000 H 0.000000 -0.101248 0.903107 H 0.000000 -0.101248 -0.903107 3 energy= -75.963852217759879 O -0.000000 0.304577 0.000000 H 0.000000 -0.151827 0.868515 H 0.000000 -0.151827 -0.868515 3 energy= -75.971477748218234 O 0.000000 0.322360 0.000000 H -0.000000 -0.217473 0.827114 H -0.000000 -0.217473 -0.827114 3 energy= -75.973955644340265 O 0.000000 0.317764 0.000000 H -0.000000 -0.292885 0.788389 H -0.000000 -0.292885 -0.788389 3 energy= -75.973963314083306 O 0.000000 0.251198 0.000000 H -0.000000 -0.360730 0.786453 H -0.000000 -0.360730 -0.786453 3 energy= -75.973957868032230 O 0.000000 0.184001 0.000000 H -0.000000 -0.430387 0.782367 H -0.000000 -0.430387 -0.782367 3 energy= -75.973539981896920 O 0.000000 0.108094 0.000000 H -0.000000 -0.495066 0.772516 H -0.000000 -0.495066 -0.772516 3 energy= -75.970000163960066 O 0.000000 0.022939 0.000000 H 0.000000 -0.550469 0.754065 H 0.000000 -0.550469 -0.754065 neb: imax,Gmax= 47 2.4799212605788223E-002 @neb @neb NEB Method @neb algorithm = 0 @neb maxiter = 30 @neb nbeads = 20 @neb nhist = 5 @neb natoms = 3 @neb stepsize = 0.100E+01 @neb trust = 0.100E+00 @neb kbeads = 0.100E+01 @neb Gmax tolerance = 0.450E-02 @neb Grms tolerance = 0.300E-02 @neb Xmax tolerance = 0.540E-02 @neb Xrms tolerance = 0.360E-02 @neb @neb Step Intrinsic E Mid-Point E Minimum E Maximum E Gmax Grms Xrms Xmax Walltime @neb ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- -------- @neb 1 -75.960225 -75.921704 -75.973965 -75.921669 0.24799 0.00398 0.00272 0.08741 3966.5 ok ok neb: iteration # 2 1 neb: using fixed point neb: ||,= 3.5811662431158527E-003 5.1299006643330050E-003 neb: running internal beads neb: running bead 2 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.939D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 224267 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1195981 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9738048835 3.75D-02 1.81D-02 153.3 2 -75.9739115308 1.15D-03 4.63D-04 153.5 3 -75.9739116808 5.52D-06 3.68D-06 153.8 Total DFT energy = -75.973911680829 One electron energy = -122.167995551472 Coulomb energy = 44.860788974765 Exchange-Corr. energy = -7.544135685774 Nuclear repulsion energy = 8.877430581652 Numeric. integr. density = 10.000001377824 Total iterative time = 0.7s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.784505D-01 MO Center= -1.7D-07, 1.2D-01, 4.2D-10, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.683763 1 O s 1 -0.226064 1 O s 2 0.216488 1 O s Vector 3 Occ=2.000000D+00 E=-4.933405D-01 MO Center= 3.9D-08, 1.3D-01, -2.9D-10, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.408049 1 O pz 9 0.345721 1 O pz 10 0.231955 2 H s 12 -0.231955 3 H s 11 0.211003 2 H s 13 -0.211003 3 H s Vector 4 Occ=2.000000D+00 E=-3.281036D-01 MO Center= 3.8D-07, -2.1D-01, 2.4D-10, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 -0.478865 1 O s 8 0.471371 1 O py 4 0.436385 1 O py Vector 5 Occ=2.000000D+00 E=-2.573280D-01 MO Center= -1.5D-08, -1.1D-01, 4.1D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623489 1 O px 3 0.530432 1 O px Vector 6 Occ=0.000000D+00 E= 8.893046D-02 MO Center= 2.5D-08, 5.5D-01, 1.0D-11, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.952959 1 O s 11 -0.802848 2 H s 13 -0.802848 3 H s 8 0.474217 1 O py 4 0.268220 1 O py Vector 7 Occ=0.000000D+00 E= 1.784670D-01 MO Center= -4.2D-08, 4.8D-01, 3.8D-10, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.049591 2 H s 13 -1.049591 3 H s 9 -0.730328 1 O pz 5 -0.371785 1 O pz Vector 8 Occ=0.000000D+00 E= 9.125579D-01 MO Center= -1.7D-08, 3.7D-01, -1.2D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.939054 2 H s 12 -0.939054 3 H s 11 -0.827835 2 H s 13 0.827835 3 H s 9 -0.252203 1 O pz 5 -0.207521 1 O pz Vector 9 Occ=0.000000D+00 E= 9.825370D-01 MO Center= -1.6D-07, 5.1D-01, 6.5D-10, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.939665 2 H s 12 0.939665 3 H s 11 -0.570951 2 H s 13 -0.570951 3 H s 4 -0.324732 1 O py 8 -0.150884 1 O py Vector 10 Occ=0.000000D+00 E= 1.438333D+00 MO Center= 1.7D-07, -1.1D-01, 4.1D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024592 1 O px 7 -0.970777 1 O px Vector 11 Occ=0.000000D+00 E= 1.528127D+00 MO Center= 1.8D-07, -2.8D-01, 4.5D-10, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.174545 1 O py 4 -0.982848 1 O py 10 -0.324866 2 H s 12 -0.324866 3 H s 6 0.162143 1 O s Vector 12 Occ=0.000000D+00 E= 1.642613D+00 MO Center= 1.1D-07, -1.8D-01, 5.2D-10, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.423003 1 O pz 5 -1.035212 1 O pz 11 -0.464905 2 H s 13 0.464905 3 H s 10 -0.195141 2 H s 12 0.195141 3 H s Vector 13 Occ=0.000000D+00 E= 2.734477D+00 MO Center= 2.9D-08, 7.4D-02, 2.8D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.937959 1 O s 2 -1.628347 1 O s 8 0.490524 1 O py 11 -0.341675 2 H s 13 -0.341675 3 H s 10 -0.283961 2 H s 12 -0.283961 3 H s 4 -0.156428 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.214761 0.000000 -0.000000 0.003235 -0.000000 2 H -0.000000 0.947129 1.470471 0.000000 -0.001618 -0.004373 3 H -0.000000 0.947129 -1.470471 0.000000 -0.001618 0.004373 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 2 neb: final energy -75.973911680828749 neb: running bead 3 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.573D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 224246 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1195879 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9739605751 3.17D-03 1.46D-03 154.2 2 -75.9739612557 9.49D-06 5.38D-06 154.5 Total DFT energy = -75.973961255682 One electron energy = -122.097912584523 Coulomb energy = 44.826909774580 Exchange-Corr. energy = -7.541036495902 Nuclear repulsion energy = 8.838078050163 Numeric. integr. density = 10.000001472689 Total iterative time = 0.6s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.764453D-01 MO Center= -2.0D-08, 4.4D-02, 4.9D-10, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.685100 1 O s 1 -0.226274 1 O s 2 0.216687 1 O s Vector 3 Occ=2.000000D+00 E=-4.921468D-01 MO Center= 7.8D-09, 6.2D-02, 1.2D-10, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.407415 1 O pz 9 0.346312 1 O pz 10 0.231172 2 H s 12 -0.231172 3 H s 11 0.211777 2 H s 13 -0.211777 3 H s Vector 4 Occ=2.000000D+00 E=-3.276936D-01 MO Center= 1.2D-07, -2.7D-01, 7.7D-10, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 -0.477543 1 O s 8 0.471431 1 O py 4 0.436223 1 O py Vector 5 Occ=2.000000D+00 E=-2.570601D-01 MO Center= -5.6D-08, -1.8D-01, 6.9D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623362 1 O px 3 0.530566 1 O px Vector 6 Occ=0.000000D+00 E= 8.742486D-02 MO Center= -2.4D-08, 4.8D-01, -1.2D-09, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.946895 1 O s 11 -0.799767 2 H s 13 -0.799767 3 H s 8 0.474823 1 O py 4 0.269493 1 O py Vector 7 Occ=0.000000D+00 E= 1.767056D-01 MO Center= -8.4D-09, 4.0D-01, 8.1D-10, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.041724 2 H s 13 -1.041724 3 H s 9 -0.729368 1 O pz 5 -0.372714 1 O pz Vector 8 Occ=0.000000D+00 E= 9.118889D-01 MO Center= -3.6D-09, 3.0D-01, -2.8D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.937701 2 H s 12 -0.937701 3 H s 11 -0.832191 2 H s 13 0.832191 3 H s 9 -0.241161 1 O pz 5 -0.209205 1 O pz Vector 9 Occ=0.000000D+00 E= 9.770933D-01 MO Center= 1.6D-08, 4.5D-01, 2.1D-09, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.937035 2 H s 12 0.937035 3 H s 11 -0.575682 2 H s 13 -0.575682 3 H s 4 -0.321832 1 O py Vector 10 Occ=0.000000D+00 E= 1.438386D+00 MO Center= 2.6D-09, -1.8D-01, 6.9D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024523 1 O px 7 -0.970859 1 O px Vector 11 Occ=0.000000D+00 E= 1.528475D+00 MO Center= 5.8D-08, -3.4D-01, 7.9D-10, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.171196 1 O py 4 -0.983604 1 O py 10 -0.322537 2 H s 12 -0.322537 3 H s 6 0.156319 1 O s Vector 12 Occ=0.000000D+00 E= 1.643379D+00 MO Center= 2.2D-08, -2.5D-01, 8.7D-10, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.421459 1 O pz 5 -1.034780 1 O pz 11 -0.456843 2 H s 13 0.456843 3 H s 10 -0.199516 2 H s 12 0.199516 3 H s Vector 13 Occ=0.000000D+00 E= 2.731213D+00 MO Center= -1.2D-08, 4.1D-03, 4.6D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.928968 1 O s 2 -1.626829 1 O s 8 0.485878 1 O py 11 -0.339299 2 H s 13 -0.339299 3 H s 10 -0.280945 2 H s 12 -0.280945 3 H s 4 -0.156615 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.346827 0.000000 0.000000 -0.000172 -0.000000 2 H -0.000000 0.817375 1.479138 -0.000000 0.000086 -0.000956 3 H -0.000000 0.817375 -1.479138 -0.000000 0.000086 0.000956 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 3 neb: final energy -75.973961255682340 neb: running bead 4 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.800D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 224231 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1195798 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9739653235 4.70D-04 2.60D-04 154.9 Total DFT energy = -75.973965323488 One electron energy = -122.089960481164 Coulomb energy = 44.824706770935 Exchange-Corr. energy = -7.540738054426 Nuclear repulsion energy = 8.832026441167 Numeric. integr. density = 10.000001574432 Total iterative time = 0.2s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.756668D-01 MO Center= 1.8D-08, -2.2D-02, 5.0D-10, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.685441 1 O s 1 -0.226363 1 O s 2 0.216773 1 O s Vector 3 Occ=2.000000D+00 E=-4.926037D-01 MO Center= 2.0D-08, -3.0D-03, 1.1D-10, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.407144 1 O pz 9 0.346032 1 O pz 10 0.231223 2 H s 12 -0.231223 3 H s 11 0.211307 2 H s 13 -0.211307 3 H s Vector 4 Occ=2.000000D+00 E=-3.266641D-01 MO Center= 6.9D-08, -3.4D-01, 7.5D-10, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 -0.476063 1 O s 8 0.472604 1 O py 4 0.436744 1 O py Vector 5 Occ=2.000000D+00 E=-2.567679D-01 MO Center= 4.8D-08, -2.5D-01, 6.8D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623413 1 O px 3 0.530512 1 O px Vector 6 Occ=0.000000D+00 E= 8.726018D-02 MO Center= -2.9D-08, 4.1D-01, -1.2D-09, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.947357 1 O s 11 -0.799726 2 H s 13 -0.799726 3 H s 8 0.473510 1 O py 4 0.268919 1 O py Vector 7 Occ=0.000000D+00 E= 1.767421D-01 MO Center= -2.2D-08, 3.4D-01, 8.7D-10, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.040256 2 H s 13 -1.040256 3 H s 9 -0.729960 1 O pz 5 -0.372771 1 O pz Vector 8 Occ=0.000000D+00 E= 9.135437D-01 MO Center= -9.3D-09, 2.4D-01, -3.2D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.938027 2 H s 12 -0.938027 3 H s 11 -0.830587 2 H s 13 0.830587 3 H s 9 -0.240373 1 O pz 5 -0.211619 1 O pz Vector 9 Occ=0.000000D+00 E= 9.745337D-01 MO Center= -3.3D-08, 3.8D-01, 2.4D-09, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.936800 2 H s 12 0.936800 3 H s 11 -0.576800 2 H s 13 -0.576800 3 H s 4 -0.318181 1 O py Vector 10 Occ=0.000000D+00 E= 1.438631D+00 MO Center= 5.9D-08, -2.5D-01, 6.8D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024551 1 O px 7 -0.970826 1 O px Vector 11 Occ=0.000000D+00 E= 1.527502D+00 MO Center= 6.2D-08, -4.1D-01, 7.6D-10, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.168636 1 O py 4 -0.984755 1 O py 10 -0.318728 2 H s 12 -0.318728 3 H s 6 0.156163 1 O s Vector 12 Occ=0.000000D+00 E= 1.644723D+00 MO Center= 5.8D-08, -3.1D-01, 8.6D-10, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.423987 1 O pz 5 -1.034592 1 O pz 11 -0.454623 2 H s 13 0.454623 3 H s 10 -0.202852 2 H s 12 0.202852 3 H s Vector 13 Occ=0.000000D+00 E= 2.730200D+00 MO Center= 3.0D-08, -6.2D-02, 4.6D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.927237 1 O s 2 -1.626728 1 O s 8 0.481293 1 O py 11 -0.339773 2 H s 13 -0.339773 3 H s 10 -0.278226 2 H s 12 -0.278226 3 H s 4 -0.155325 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.468963 0.000000 -0.000000 0.000083 -0.000000 2 H -0.000000 0.690007 1.484594 0.000000 -0.000042 0.000220 3 H -0.000000 0.690007 -1.484594 0.000000 -0.000042 -0.000220 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 4 neb: final energy -75.973965323488414 neb: running bead 5 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.533D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 224220 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1195737 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9739532762 1.58D-03 8.31D-04 155.4 2 -75.9739535111 4.61D-05 1.99D-05 155.6 Total DFT energy = -75.973953511059 One electron energy = -122.089210950241 Coulomb energy = 44.825970160459 Exchange-Corr. energy = -7.540744582607 Nuclear repulsion energy = 8.830031861330 Numeric. integr. density = 10.000001670656 Total iterative time = 0.6s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.750470D-01 MO Center= -1.9D-08, -9.2D-02, 4.6D-10, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.685719 1 O s 1 -0.226451 1 O s 2 0.216852 1 O s Vector 3 Occ=2.000000D+00 E=-4.933738D-01 MO Center= 6.6D-09, -7.3D-02, 1.1D-10, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.406863 1 O pz 9 0.345643 1 O pz 10 0.231313 2 H s 12 -0.231313 3 H s 11 0.210725 2 H s 13 -0.210725 3 H s Vector 4 Occ=2.000000D+00 E=-3.255159D-01 MO Center= 1.0D-07, -4.1D-01, 5.5D-10, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 -0.474579 1 O s 8 0.473891 1 O py 4 0.437368 1 O py Vector 5 Occ=2.000000D+00 E=-2.565131D-01 MO Center= -3.8D-08, -3.2D-01, 6.3D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623477 1 O px 3 0.530445 1 O px Vector 6 Occ=0.000000D+00 E= 8.723947D-02 MO Center= -2.1D-08, 3.4D-01, 4.8D-09, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.948641 1 O s 11 -0.800053 2 H s 13 -0.800053 3 H s 8 0.471872 1 O py 4 0.268124 1 O py Vector 7 Occ=0.000000D+00 E= 1.770115D-01 MO Center= -7.1D-09, 2.7D-01, -4.6D-09, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.039525 2 H s 13 -1.039525 3 H s 9 -0.730830 1 O pz 5 -0.372749 1 O pz Vector 8 Occ=0.000000D+00 E= 9.156931D-01 MO Center= -3.0D-09, 1.6D-01, -5.0D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.938629 2 H s 12 -0.938629 3 H s 11 -0.828030 2 H s 13 0.828030 3 H s 9 -0.240839 1 O pz 5 -0.214370 1 O pz Vector 9 Occ=0.000000D+00 E= 9.720788D-01 MO Center= 8.0D-09, 3.1D-01, 4.1D-09, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.936828 2 H s 12 0.936828 3 H s 11 -0.577575 2 H s 13 -0.577575 3 H s 4 -0.314132 1 O py Vector 10 Occ=0.000000D+00 E= 1.438861D+00 MO Center= 1.4D-09, -3.2D-01, 6.3D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024586 1 O px 7 -0.970785 1 O px Vector 11 Occ=0.000000D+00 E= 1.526190D+00 MO Center= 4.9D-08, -4.7D-01, -7.6D-12, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.165950 1 O py 4 -0.986028 1 O py 10 -0.314361 2 H s 12 -0.314361 3 H s 6 0.156710 1 O s Vector 12 Occ=0.000000D+00 E= 1.646245D+00 MO Center= 1.9D-08, -3.8D-01, 1.5D-09, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.427381 1 O pz 5 -1.034417 1 O pz 11 -0.453017 2 H s 13 0.453017 3 H s 10 -0.206437 2 H s 12 0.206437 3 H s Vector 13 Occ=0.000000D+00 E= 2.729338D+00 MO Center= -8.9D-09, -1.3D-01, 2.1D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.926339 1 O s 2 -1.626806 1 O s 8 0.476282 1 O py 11 -0.340686 2 H s 13 -0.340686 3 H s 10 -0.275298 2 H s 12 -0.275298 3 H s 4 -0.153708 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.598600 0.000000 -0.000000 0.001076 -0.000000 2 H -0.000000 0.553531 1.490116 0.000000 -0.000538 0.001162 3 H -0.000000 0.553531 -1.490116 0.000000 -0.000538 -0.001162 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 5 neb: final energy -75.973953511059435 neb: running bead 6 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.597D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 224207 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1195646 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9722645086 3.17D-02 1.42D-02 156.0 2 -75.9723641584 9.91D-04 4.44D-04 156.2 3 -75.9723642696 3.33D-06 2.23D-06 156.4 Total DFT energy = -75.972364269551 One electron energy = -122.134140019899 Coulomb energy = 44.873219417345 Exchange-Corr. energy = -7.543269721578 Nuclear repulsion energy = 8.831826054581 Numeric. integr. density = 9.999999320224 Total iterative time = 0.7s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.676918D-01 MO Center= -6.0D-08, -1.2D-01, 3.3D-10, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.687817 1 O s 1 -0.227358 1 O s 2 0.217712 1 O s Vector 3 Occ=2.000000D+00 E=-5.035867D-01 MO Center= 9.1D-09, -1.1D-01, 2.2D-11, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.404003 1 O pz 9 0.340476 1 O pz 10 0.233106 2 H s 12 -0.233106 3 H s 11 0.202517 2 H s 13 -0.202517 3 H s Vector 4 Occ=2.000000D+00 E=-3.100032D-01 MO Center= 1.2D-07, -4.4D-01, 4.5D-10, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.492191 1 O py 6 -0.453656 1 O s 4 0.446097 1 O py Vector 5 Occ=2.000000D+00 E=-2.526838D-01 MO Center= 4.3D-10, -3.3D-01, 4.0D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.624590 1 O px 3 0.529270 1 O px Vector 6 Occ=0.000000D+00 E= 8.731656D-02 MO Center= 1.1D-09, 2.7D-01, -8.4D-10, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.970308 1 O s 11 -0.805143 2 H s 13 -0.805143 3 H s 8 0.447375 1 O py 4 0.255346 1 O py Vector 7 Occ=0.000000D+00 E= 1.820750D-01 MO Center= -1.1D-08, 2.1D-01, 7.0D-10, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.037738 2 H s 13 -1.037738 3 H s 9 -0.742723 1 O pz 5 -0.371046 1 O pz Vector 8 Occ=0.000000D+00 E= 9.411189D-01 MO Center= -1.1D-08, 2.6D-01, -2.3D-08, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.936974 2 H s 12 0.936974 3 H s 11 -0.586269 2 H s 13 -0.586269 3 H s 4 -0.262332 1 O py 8 -0.160239 1 O py Vector 9 Occ=0.000000D+00 E= 9.471198D-01 MO Center= -3.5D-09, 9.3D-02, 2.3D-08, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.946665 2 H s 12 -0.946665 3 H s 11 -0.792823 2 H s 13 0.792823 3 H s 5 -0.253189 1 O pz 9 -0.250674 1 O pz Vector 10 Occ=0.000000D+00 E= 1.442476D+00 MO Center= -1.2D-08, -3.3D-01, 4.0D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.025193 1 O px 7 -0.970069 1 O px Vector 11 Occ=0.000000D+00 E= 1.510506D+00 MO Center= 7.2D-08, -4.7D-01, 4.6D-10, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.132107 1 O py 4 -1.000773 1 O py 10 -0.258826 2 H s 12 -0.258826 3 H s 6 0.165224 1 O s Vector 12 Occ=0.000000D+00 E= 1.669276D+00 MO Center= 2.9D-08, -4.2D-01, 4.7D-10, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.477975 1 O pz 5 -1.031281 1 O pz 11 -0.437269 2 H s 13 0.437269 3 H s 10 -0.255758 2 H s 12 0.255758 3 H s Vector 13 Occ=0.000000D+00 E= 2.720607D+00 MO Center= -3.4D-09, -1.7D-01, 2.9D-10, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.919178 1 O s 2 -1.628164 1 O s 8 0.413206 1 O py 11 -0.353352 2 H s 13 -0.353352 3 H s 10 -0.239334 2 H s 12 -0.239334 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.632766 0.000000 -0.000000 0.015697 -0.000000 2 H -0.000000 0.423565 1.555255 0.000000 -0.007849 0.010635 3 H -0.000000 0.423565 -1.555255 0.000000 -0.007849 -0.010635 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.02 | ---------------------------------------- | WALL | 0.00 | 0.02 | ---------------------------------------- neb: finished bead 6 neb: final energy -75.972364269551093 neb: running bead 7 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.740D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 224186 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1195545 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9637942419 9.95D-03 5.38D-03 156.9 2 -75.9637999688 1.85D-05 7.53D-06 157.1 Total DFT energy = -75.963799968812 One electron energy = -122.339309320056 Coulomb energy = 45.025023592876 Exchange-Corr. energy = -7.552561624753 Nuclear repulsion energy = 8.903047383122 Numeric. integr. density = 9.999999145040 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.564575D-01 MO Center= -4.1D-08, -1.3D-01, 1.8D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.688200 1 O s 1 -0.228493 1 O s 2 0.218808 1 O s Vector 3 Occ=2.000000D+00 E=-5.215089D-01 MO Center= 1.6D-08, -1.2D-01, -3.3D-11, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.400725 1 O pz 9 0.332602 1 O pz 10 0.235993 2 H s 12 -0.235993 3 H s 11 0.188926 2 H s 13 -0.188926 3 H s Vector 4 Occ=2.000000D+00 E=-2.824265D-01 MO Center= 3.7D-07, -4.3D-01, 1.8D-10, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.527688 1 O py 4 0.463166 1 O py 6 -0.407791 1 O s Vector 5 Occ=2.000000D+00 E=-2.453126D-01 MO Center= -2.1D-07, -3.1D-01, 1.6D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.627112 1 O px 3 0.526600 1 O px Vector 6 Occ=0.000000D+00 E= 8.710347D-02 MO Center= -7.2D-08, 1.9D-01, -5.8D-10, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.019181 1 O s 11 -0.812827 2 H s 13 -0.812827 3 H s 8 0.391483 1 O py 4 0.224957 1 O py Vector 7 Occ=0.000000D+00 E= 1.938163D-01 MO Center= -2.3D-08, 1.7D-01, 5.8D-10, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.053428 2 H s 13 -1.053428 3 H s 9 -0.763881 1 O pz 5 -0.364133 1 O pz Vector 8 Occ=0.000000D+00 E= 8.878940D-01 MO Center= 2.1D-08, 2.1D-01, -9.8D-10, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.932245 2 H s 12 0.932245 3 H s 11 -0.601951 2 H s 13 -0.601951 3 H s 4 -0.179109 1 O py 8 -0.172756 1 O py Vector 9 Occ=0.000000D+00 E= 1.015307D+00 MO Center= -3.4D-09, 1.9D-02, 7.2D-10, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.958032 2 H s 12 -0.958032 3 H s 11 -0.730528 2 H s 13 0.730528 3 H s 5 -0.335691 1 O pz 9 -0.264004 1 O pz Vector 10 Occ=0.000000D+00 E= 1.449797D+00 MO Center= 3.7D-09, -3.1D-01, 1.6D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.026567 1 O px 7 -0.968441 1 O px Vector 11 Occ=0.000000D+00 E= 1.489698D+00 MO Center= 1.3D-07, -4.1D-01, 1.7D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.075965 1 O py 4 1.018190 1 O py 6 -0.172491 1 O s 10 0.170652 2 H s 12 0.170652 3 H s Vector 12 Occ=0.000000D+00 E= 1.724611D+00 MO Center= 5.7D-08, -4.2D-01, 1.8D-10, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.595804 1 O pz 5 -1.019728 1 O pz 11 -0.422801 2 H s 13 0.422801 3 H s 10 -0.361562 2 H s 12 0.361562 3 H s Vector 13 Occ=0.000000D+00 E= 2.712273D+00 MO Center= -1.9D-08, -1.8D-01, 1.5D-10, r^2= 7.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.915340 1 O s 2 -1.630008 1 O s 11 -0.375603 2 H s 13 -0.375603 3 H s 8 0.309500 1 O py 10 -0.184518 2 H s 12 -0.184518 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.587734 0.000000 0.000000 0.044223 -0.000000 2 H -0.000000 0.277808 1.646997 -0.000000 -0.022111 0.017954 3 H -0.000000 0.277808 -1.646997 -0.000000 -0.022111 -0.017954 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 7 neb: final energy -75.963799968811699 neb: running bead 8 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.818D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 224170 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1195474 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9492943038 2.79D-02 1.41D-02 157.5 2 -75.9493820915 1.82D-04 8.37D-05 157.8 Total DFT energy = -75.949382091540 One electron energy = -122.672188795669 Coulomb energy = 45.246142030223 Exchange-Corr. energy = -7.566199011564 Nuclear repulsion energy = 9.042863685470 Numeric. integr. density = 9.999999912825 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.454987D-01 MO Center= -6.9D-08, -8.6D-02, 1.5D-10, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.686061 1 O s 1 -0.229466 1 O s 2 0.219722 1 O s Vector 3 Occ=2.000000D+00 E=-5.389219D-01 MO Center= 2.4D-08, -9.2D-02, -6.1D-11, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.399383 1 O pz 9 0.326780 1 O pz 10 0.238176 2 H s 12 -0.238176 3 H s 11 0.175710 2 H s 13 -0.175710 3 H s Vector 4 Occ=2.000000D+00 E=-2.561994D-01 MO Center= 7.1D-07, -3.6D-01, 1.0D-10, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.568296 1 O py 4 0.483088 1 O py 6 -0.336013 1 O s Vector 5 Occ=2.000000D+00 E=-2.373886D-01 MO Center= -4.6D-07, -2.3D-01, 9.6D-11, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.630200 1 O px 3 0.523321 1 O px Vector 6 Occ=0.000000D+00 E= 8.792149D-02 MO Center= -1.1D-07, 1.5D-01, -5.4D-10, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.081268 1 O s 11 -0.819596 2 H s 13 -0.819596 3 H s 8 0.311964 1 O py 4 0.179865 1 O py Vector 7 Occ=0.000000D+00 E= 2.070339D-01 MO Center= -4.3D-08, 1.5D-01, 6.0D-10, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.083485 2 H s 13 -1.083485 3 H s 9 -0.783995 1 O pz 5 -0.352841 1 O pz Vector 8 Occ=0.000000D+00 E= 8.397833D-01 MO Center= -2.0D-08, 1.8D-01, -5.8D-10, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.922359 2 H s 12 0.922359 3 H s 11 -0.617924 2 H s 13 -0.617924 3 H s 8 -0.160224 1 O py Vector 9 Occ=0.000000D+00 E= 1.100356D+00 MO Center= -1.3D-09, -2.2D-03, 3.7D-10, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.959891 2 H s 12 -0.959891 3 H s 11 -0.672940 2 H s 13 0.672940 3 H s 5 -0.439116 1 O pz 9 -0.254192 1 O pz Vector 10 Occ=0.000000D+00 E= 1.458064D+00 MO Center= 3.5D-08, -2.3D-01, 9.6D-11, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.028242 1 O px 7 -0.966434 1 O px Vector 11 Occ=0.000000D+00 E= 1.477749D+00 MO Center= 2.1D-07, -3.0D-01, 1.0D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.027005 1 O py 8 -1.025868 1 O py 6 -0.160250 1 O s Vector 12 Occ=0.000000D+00 E= 1.804715D+00 MO Center= 1.0D-07, -3.6D-01, 8.0D-11, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.759101 1 O pz 5 -0.994804 1 O pz 10 -0.500679 2 H s 12 0.500679 3 H s 11 -0.422702 2 H s 13 0.422702 3 H s Vector 13 Occ=0.000000D+00 E= 2.713268D+00 MO Center= -1.8D-08, -1.5D-01, 1.2D-10, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.920740 1 O s 2 -1.631393 1 O s 11 -0.398045 2 H s 13 -0.398045 3 H s 8 0.213192 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.443432 0.000000 0.000000 0.063802 -0.000000 2 H -0.000000 0.202400 1.710597 -0.000000 -0.031901 0.014395 3 H -0.000000 0.202400 -1.710597 -0.000000 -0.031901 -0.014395 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 8 neb: final energy -75.949382091539903 neb: running bead 9 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.901D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 224155 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1195393 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9317159526 9.52D-03 5.94D-03 158.3 2 -75.9317212227 1.54D-05 8.25D-06 158.6 Total DFT energy = -75.931721222664 One electron energy = -123.029722547256 Coulomb energy = 45.478683269449 Exchange-Corr. energy = -7.579432724618 Nuclear repulsion energy = 9.198750779760 Numeric. integr. density = 10.000001889323 Total iterative time = 0.7s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.326192D-01 MO Center= -7.3D-08, -4.1D-02, 5.8D-11, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.683961 1 O s 1 -0.230759 1 O s 2 0.220978 1 O s Vector 3 Occ=2.000000D+00 E=-5.537996D-01 MO Center= 3.9D-08, -5.4D-02, -2.3D-11, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.399344 1 O pz 9 0.324954 1 O pz 10 0.238210 2 H s 12 -0.238210 3 H s 11 0.163176 2 H s 13 -0.163176 3 H s Vector 4 Occ=2.000000D+00 E=-2.350512D-01 MO Center= 1.1D-06, -2.3D-01, 4.1D-11, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.610501 1 O py 4 0.504752 1 O py 6 -0.212523 1 O s Vector 5 Occ=2.000000D+00 E=-2.297849D-01 MO Center= -7.2D-07, -1.4D-01, 3.4D-11, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.633322 1 O px 3 0.519993 1 O px Vector 6 Occ=0.000000D+00 E= 9.005833D-02 MO Center= -1.3D-07, 9.2D-02, -2.3D-10, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.146422 1 O s 11 -0.823573 2 H s 13 -0.823573 3 H s 8 0.192049 1 O py 10 -0.167980 2 H s 12 -0.167980 3 H s Vector 7 Occ=0.000000D+00 E= 2.188901D-01 MO Center= -8.0D-08, 1.0D-01, 2.5D-10, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.114738 2 H s 13 -1.114738 3 H s 9 -0.801765 1 O pz 5 -0.339723 1 O pz Vector 8 Occ=0.000000D+00 E= 7.992435D-01 MO Center= -4.2D-07, 1.3D-01, -1.9D-10, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.908786 2 H s 12 0.908786 3 H s 11 -0.636633 2 H s 13 -0.636633 3 H s Vector 9 Occ=0.000000D+00 E= 1.193605D+00 MO Center= 1.1D-09, -4.7D-03, 1.1D-10, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.937796 2 H s 12 -0.937796 3 H s 11 -0.633065 2 H s 13 0.633065 3 H s 5 -0.561338 1 O pz 9 -0.184339 1 O pz Vector 10 Occ=0.000000D+00 E= 1.466218D+00 MO Center= 4.9D-07, -1.4D-01, 3.4D-11, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.029929 1 O px 7 -0.964391 1 O px Vector 11 Occ=0.000000D+00 E= 1.472394D+00 MO Center= 1.6D-07, -1.7D-01, 3.8D-11, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.030332 1 O py 8 -0.984384 1 O py Vector 12 Occ=0.000000D+00 E= 1.922523D+00 MO Center= 1.9D-07, -2.5D-01, 2.1D-11, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.967015 1 O pz 5 -0.948944 1 O pz 10 -0.680362 2 H s 12 0.680362 3 H s 11 -0.430000 2 H s 13 0.430000 3 H s Vector 13 Occ=0.000000D+00 E= 2.719883D+00 MO Center= 3.6D-08, -9.0D-02, 4.7D-11, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.928677 1 O s 2 -1.632033 1 O s 11 -0.418619 2 H s 13 -0.418619 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.257937 0.000000 0.000000 0.055251 -0.000000 2 H -0.000000 0.119638 1.754805 -0.000000 -0.027626 0.004273 3 H -0.000000 0.119638 -1.754805 -0.000000 -0.027626 -0.004273 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 9 neb: final energy -75.931721222664436 neb: running bead 10 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.897D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 224138 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1195302 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9218422231 1.10D-02 6.80D-03 159.0 2 -75.9218509182 1.63D-05 1.04D-05 159.2 Total DFT energy = -75.921850918244 One electron energy = -123.194854966673 Coulomb energy = 45.587427442921 Exchange-Corr. energy = -7.584805384696 Nuclear repulsion energy = 9.270381990204 Numeric. integr. density = 10.000000786446 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.244832D-01 MO Center= -7.4D-08, -1.2D-02, 4.5D-11, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.683597 1 O s 1 -0.231681 1 O s 2 0.221907 1 O s Vector 3 Occ=2.000000D+00 E=-5.601859D-01 MO Center= 4.5D-08, -1.9D-02, -2.5D-11, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.399514 1 O pz 9 0.326315 1 O pz 10 0.236898 2 H s 12 -0.236898 3 H s 11 0.156829 2 H s 13 -0.156829 3 H s Vector 4 Occ=2.000000D+00 E=-2.266791D-01 MO Center= 1.3D-06, -8.5D-02, 2.3D-11, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.631994 1 O py 4 0.516431 1 O py Vector 5 Occ=2.000000D+00 E=-2.261329D-01 MO Center= -9.0D-07, -4.8D-02, 2.0D-11, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.634843 1 O px 3 0.518367 1 O px Vector 6 Occ=0.000000D+00 E= 9.134504D-02 MO Center= -1.3D-07, 3.4D-02, -1.7D-10, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.178110 1 O s 11 -0.823494 2 H s 13 -0.823494 3 H s 10 -0.178465 2 H s 12 -0.178465 3 H s Vector 7 Occ=0.000000D+00 E= 2.242117D-01 MO Center= -9.6D-08, 3.8D-02, 2.0D-10, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.128880 2 H s 13 -1.128880 3 H s 9 -0.810493 1 O pz 5 -0.332948 1 O pz Vector 8 Occ=0.000000D+00 E= 7.810011D-01 MO Center= -5.7D-07, 4.7D-02, -1.4D-10, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.900577 2 H s 12 0.900577 3 H s 11 -0.648963 2 H s 13 -0.648963 3 H s Vector 9 Occ=0.000000D+00 E= 1.240904D+00 MO Center= 1.5D-09, -1.6D-03, 8.2D-11, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.911284 2 H s 12 -0.911284 3 H s 5 -0.629463 1 O pz 11 -0.621403 2 H s 13 0.621403 3 H s Vector 10 Occ=0.000000D+00 E= 1.470154D+00 MO Center= 6.3D-07, -4.8D-02, 2.0D-11, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.030749 1 O px 7 -0.963391 1 O px Vector 11 Occ=0.000000D+00 E= 1.470889D+00 MO Center= 1.6D-07, -6.1D-02, 2.1D-11, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.030836 1 O py 8 -0.965804 1 O py Vector 12 Occ=0.000000D+00 E= 2.009495D+00 MO Center= 2.4D-07, -9.5D-02, 2.0D-12, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 2.092661 1 O pz 5 -0.915657 1 O pz 10 -0.790743 2 H s 12 0.790743 3 H s 11 -0.436316 2 H s 13 0.436316 3 H s Vector 13 Occ=0.000000D+00 E= 2.723950D+00 MO Center= 5.4D-08, -3.2D-02, 3.4D-11, r^2= 8.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.931654 1 O s 2 -1.631952 1 O s 11 -0.428033 2 H s 13 -0.428033 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.089976 0.000000 -0.000000 0.022090 0.000000 2 H -0.000000 0.042094 1.775105 0.000000 -0.011045 -0.001833 3 H -0.000000 0.042094 -1.775105 0.000000 -0.011045 0.001833 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 10 neb: final energy -75.921850918243578 neb: running bead 11 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.897D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 224123 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1195210 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9218050616 1.10D-02 6.82D-03 159.5 2 -75.9218137140 1.61D-05 1.02D-05 159.8 Total DFT energy = -75.921813713968 One electron energy = -123.195448705082 Coulomb energy = 45.587817647002 Exchange-Corr. energy = -7.584823780111 Nuclear repulsion energy = 9.270641124223 Numeric. integr. density = 10.000000802936 Total iterative time = 0.4s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.244514D-01 MO Center= -7.3D-08, 1.2D-02, 1.2D-10, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.683597 1 O s 1 -0.231685 1 O s 2 0.221910 1 O s Vector 3 Occ=2.000000D+00 E=-5.602085D-01 MO Center= 4.4D-08, 1.9D-02, -7.2D-11, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.399515 1 O pz 9 0.326323 1 O pz 10 0.236892 2 H s 12 -0.236892 3 H s 11 0.156805 2 H s 13 -0.156805 3 H s Vector 4 Occ=2.000000D+00 E=-2.266518D-01 MO Center= 1.3D-06, 8.4D-02, 3.2D-11, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.632073 1 O py 4 0.516474 1 O py Vector 5 Occ=2.000000D+00 E=-2.261200D-01 MO Center= -8.9D-07, 4.7D-02, 3.8D-11, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.634848 1 O px 3 0.518361 1 O px Vector 6 Occ=0.000000D+00 E= 9.135049D-02 MO Center= -1.3D-07, -3.3D-02, -4.7D-10, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.178225 1 O s 11 -0.823492 2 H s 13 -0.823492 3 H s 10 -0.178503 2 H s 12 -0.178503 3 H s Vector 7 Occ=0.000000D+00 E= 2.242308D-01 MO Center= -9.5D-08, -3.7D-02, 5.8D-10, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.128930 2 H s 13 -1.128930 3 H s 9 -0.810525 1 O pz 5 -0.332922 1 O pz Vector 8 Occ=0.000000D+00 E= 7.809373D-01 MO Center= -5.7D-07, -4.6D-02, -3.6D-10, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.900546 2 H s 12 0.900546 3 H s 11 -0.649011 2 H s 13 -0.649011 3 H s Vector 9 Occ=0.000000D+00 E= 1.241077D+00 MO Center= 1.5D-09, 1.6D-03, 2.3D-10, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.911165 2 H s 12 -0.911165 3 H s 5 -0.629718 1 O pz 11 -0.621370 2 H s 13 0.621370 3 H s Vector 10 Occ=0.000000D+00 E= 1.470168D+00 MO Center= 6.3D-07, 4.7D-02, 3.8D-11, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.030752 1 O px 7 -0.963387 1 O px Vector 11 Occ=0.000000D+00 E= 1.470884D+00 MO Center= 1.5D-07, 6.0D-02, 3.6D-11, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.030837 1 O py 8 -0.965738 1 O py Vector 12 Occ=0.000000D+00 E= 2.009863D+00 MO Center= 2.3D-07, 9.4D-02, -2.9D-11, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 2.093154 1 O pz 5 -0.915522 1 O pz 10 -0.791174 2 H s 12 0.791174 3 H s 11 -0.436347 2 H s 13 0.436347 3 H s Vector 13 Occ=0.000000D+00 E= 2.723966D+00 MO Center= 5.3D-08, 3.1D-02, 8.1D-11, r^2= 8.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.931665 1 O s 2 -1.631951 1 O s 11 -0.428067 2 H s 13 -0.428067 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 0.088773 0.000000 -0.000000 -0.021814 0.000000 2 H -0.000000 -0.041590 1.775177 0.000000 0.010907 -0.001857 3 H -0.000000 -0.041590 -1.775177 0.000000 0.010907 0.001857 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 11 neb: final energy -75.921813713968106 neb: running bead 12 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.854D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 224100 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1195099 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9315670592 7.49D-03 4.13D-03 160.0 2 -75.9315712865 1.81D-05 9.81D-06 160.3 Total DFT energy = -75.931571286452 One electron energy = -123.031997631791 Coulomb energy = 45.480254491038 Exchange-Corr. energy = -7.579506990593 Nuclear repulsion energy = 9.199678844893 Numeric. integr. density = 10.000001878399 Total iterative time = 0.4s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.324909D-01 MO Center= -9.3D-08, 4.0D-02, 1.4D-10, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.683956 1 O s 1 -0.230772 1 O s 2 0.220990 1 O s Vector 3 Occ=2.000000D+00 E=-5.538924D-01 MO Center= 2.7D-08, 5.3D-02, -6.9D-11, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.399340 1 O pz 9 0.324967 1 O pz 10 0.238194 2 H s 12 -0.238194 3 H s 11 0.163085 2 H s 13 -0.163085 3 H s Vector 4 Occ=2.000000D+00 E=-2.349035D-01 MO Center= 1.1D-06, 2.3D-01, 1.7D-11, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.610837 1 O py 4 0.504930 1 O py 6 0.211133 1 O s Vector 5 Occ=2.000000D+00 E=-2.297228D-01 MO Center= -8.1D-07, 1.4D-01, 3.8D-11, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.633346 1 O px 3 0.519968 1 O px Vector 6 Occ=0.000000D+00 E= 9.006393D-02 MO Center= -1.3D-07, -9.2D-02, -6.4D-10, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.146885 1 O s 11 -0.823561 2 H s 13 -0.823561 3 H s 8 -0.190760 1 O py 10 -0.168155 2 H s 12 -0.168155 3 H s Vector 7 Occ=0.000000D+00 E= 2.189700D-01 MO Center= -5.7D-08, -9.9D-02, 7.8D-10, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.114935 2 H s 13 -1.114935 3 H s 9 -0.801900 1 O pz 5 -0.339625 1 O pz Vector 8 Occ=0.000000D+00 E= 7.989395D-01 MO Center= -3.5D-08, -1.2D-01, -5.0D-10, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.908655 2 H s 12 0.908655 3 H s 11 -0.636841 2 H s 13 -0.636841 3 H s Vector 9 Occ=0.000000D+00 E= 1.194307D+00 MO Center= 7.5D-10, 4.6D-03, 3.3D-10, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.937458 2 H s 12 -0.937458 3 H s 11 -0.632862 2 H s 13 0.632862 3 H s 5 -0.562355 1 O pz 9 -0.183404 1 O pz Vector 10 Occ=0.000000D+00 E= 1.466283D+00 MO Center= 1.5D-08, 1.4D-01, 3.8D-11, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.029942 1 O px 7 -0.964376 1 O px Vector 11 Occ=0.000000D+00 E= 1.472369D+00 MO Center= 2.6D-07, 1.7D-01, 3.3D-11, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.030345 1 O py 8 -0.984082 1 O py Vector 12 Occ=0.000000D+00 E= 1.923712D+00 MO Center= 1.3D-07, 2.5D-01, -4.8D-11, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.968797 1 O pz 5 -0.948490 1 O pz 10 -0.681959 2 H s 12 0.681959 3 H s 11 -0.430038 2 H s 13 0.430038 3 H s Vector 13 Occ=0.000000D+00 E= 2.719932D+00 MO Center= -1.3D-08, 8.9D-02, 9.6D-11, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.928690 1 O s 2 -1.632027 1 O s 11 -0.418753 2 H s 13 -0.418753 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 0.256048 0.000000 0.000000 -0.054983 0.000000 2 H -0.000000 -0.118862 1.755173 -0.000000 0.027491 0.004207 3 H -0.000000 -0.118862 -1.755173 -0.000000 0.027491 -0.004207 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 12 neb: final energy -75.931571286452254 neb: running bead 13 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.423D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 224081 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1194998 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9490491820 2.81D-02 1.44D-02 161.1 2 -75.9491368367 1.80D-04 8.32D-05 161.3 Total DFT energy = -75.949136836662 One electron energy = -122.672948626429 Coulomb energy = 45.247457130983 Exchange-Corr. energy = -7.566210110069 Nuclear repulsion energy = 9.042564768853 Numeric. integr. density = 9.999999868123 Total iterative time = 1.1s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.452190D-01 MO Center= 1.6D-08, 8.5D-02, 3.2D-11, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.686088 1 O s 1 -0.229485 1 O s 2 0.219738 1 O s Vector 3 Occ=2.000000D+00 E=-5.390353D-01 MO Center= -1.7D-09, 9.2D-02, -1.8D-11, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.399324 1 O pz 9 0.326777 1 O pz 10 0.238144 2 H s 12 -0.238144 3 H s 11 0.175602 2 H s 13 -0.175602 3 H s Vector 4 Occ=2.000000D+00 E=-2.558224D-01 MO Center= -2.8D-08, 3.6D-01, 9.7D-12, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.568877 1 O py 4 0.483375 1 O py 6 0.334730 1 O s Vector 5 Occ=2.000000D+00 E=-2.372440D-01 MO Center= -2.9D-09, 2.3D-01, 1.3D-11, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.630240 1 O px 3 0.523278 1 O px Vector 6 Occ=0.000000D+00 E= 8.780794D-02 MO Center= 2.7D-09, -1.4D-01, -1.3D-10, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.081754 1 O s 11 -0.819435 2 H s 13 -0.819435 3 H s 8 -0.310656 1 O py 4 -0.179161 1 O py Vector 7 Occ=0.000000D+00 E= 2.071358D-01 MO Center= 3.1D-09, -1.5D-01, 1.6D-10, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.083554 2 H s 13 -1.083554 3 H s 9 -0.784242 1 O pz 5 -0.352738 1 O pz Vector 8 Occ=0.000000D+00 E= 8.390071D-01 MO Center= 5.8D-09, -1.8D-01, -1.4D-10, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.922068 2 H s 12 0.922068 3 H s 11 -0.618516 2 H s 13 -0.618516 3 H s 8 0.159482 1 O py Vector 9 Occ=0.000000D+00 E= 1.101337D+00 MO Center= 9.2D-11, 2.2D-03, 9.2D-11, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.959572 2 H s 12 -0.959572 3 H s 11 -0.672542 2 H s 13 0.672542 3 H s 5 -0.440692 1 O pz 9 -0.252936 1 O pz Vector 10 Occ=0.000000D+00 E= 1.458199D+00 MO Center= 4.7D-09, 2.3D-01, 1.3D-11, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.028264 1 O px 7 -0.966408 1 O px Vector 11 Occ=0.000000D+00 E= 1.477662D+00 MO Center= -1.6D-08, 3.0D-01, 1.2D-11, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.027079 1 O py 8 -1.025187 1 O py 6 0.159701 1 O s Vector 12 Occ=0.000000D+00 E= 1.806238D+00 MO Center= -7.1D-09, 3.6D-01, 2.8D-12, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.761349 1 O pz 5 -0.994334 1 O pz 10 -0.502996 2 H s 12 0.502996 3 H s 11 -0.422298 2 H s 13 0.422298 3 H s Vector 13 Occ=0.000000D+00 E= 2.713186D+00 MO Center= -2.1D-09, 1.5D-01, 2.3D-11, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.920393 1 O s 2 -1.631330 1 O s 11 -0.398170 2 H s 13 -0.398170 3 H s 8 -0.211756 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -0.000000 0.441138 0.000000 0.000000 -0.063785 -0.000000 2 H 0.000000 -0.201417 1.711849 -0.000000 0.031893 0.014523 3 H 0.000000 -0.201417 -1.711849 -0.000000 0.031893 -0.014523 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 13 neb: final energy -75.949136836661609 neb: running bead 14 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.579D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 224074 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1194967 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9635556027 1.02D-02 5.54D-03 162.3 2 -75.9635616406 1.89D-05 7.75D-06 162.9 Total DFT energy = -75.963561640617 One electron energy = -122.343388655981 Coulomb energy = 45.028133457505 Exchange-Corr. energy = -7.552735317617 Nuclear repulsion energy = 8.904428875477 Numeric. integr. density = 9.999999257973 Total iterative time = 1.2s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.562094D-01 MO Center= 2.7D-08, 1.3D-01, 1.2D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.688197 1 O s 1 -0.228515 1 O s 2 0.218828 1 O s Vector 3 Occ=2.000000D+00 E=-5.218261D-01 MO Center= -8.3D-09, 1.2D-01, -5.8D-11, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.400666 1 O pz 9 0.332481 1 O pz 10 0.236029 2 H s 12 -0.236029 3 H s 11 0.188686 2 H s 13 -0.188686 3 H s Vector 4 Occ=2.000000D+00 E=-2.818796D-01 MO Center= -1.8D-07, 4.3D-01, 8.4D-11, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.528433 1 O py 4 0.463525 1 O py 6 0.406687 1 O s Vector 5 Occ=2.000000D+00 E=-2.451525D-01 MO Center= 1.0D-07, 3.1D-01, 9.5D-11, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.627166 1 O px 3 0.526542 1 O px Vector 6 Occ=0.000000D+00 E= 8.706484D-02 MO Center= 3.1D-08, -1.9D-01, -2.2D-10, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.020145 1 O s 11 -0.812893 2 H s 13 -0.812893 3 H s 8 -0.390194 1 O py 4 -0.224258 1 O py Vector 7 Occ=0.000000D+00 E= 1.940402D-01 MO Center= 1.2D-08, -1.7D-01, 2.9D-10, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.053781 2 H s 13 -1.053781 3 H s 9 -0.764279 1 O pz 5 -0.363971 1 O pz Vector 8 Occ=0.000000D+00 E= 8.868177D-01 MO Center= -1.2D-08, -2.1D-01, -5.6D-10, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.932047 2 H s 12 0.932047 3 H s 11 -0.602372 2 H s 13 -0.602372 3 H s 4 0.177583 1 O py 8 0.172656 1 O py Vector 9 Occ=0.000000D+00 E= 1.016761D+00 MO Center= 1.8D-09, -1.9D-02, 3.8D-10, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.958134 2 H s 12 -0.958134 3 H s 11 -0.729426 2 H s 13 0.729426 3 H s 5 -0.337533 1 O pz 9 -0.263861 1 O pz Vector 10 Occ=0.000000D+00 E= 1.449956D+00 MO Center= 1.8D-09, 3.1D-01, 9.5D-11, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.026596 1 O px 7 -0.968406 1 O px Vector 11 Occ=0.000000D+00 E= 1.489389D+00 MO Center= -7.0D-08, 4.1D-01, 1.0D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.074889 1 O py 4 1.018436 1 O py 6 0.172399 1 O s 10 -0.169070 2 H s 12 -0.169070 3 H s Vector 12 Occ=0.000000D+00 E= 1.725960D+00 MO Center= -3.0D-08, 4.2D-01, 1.1D-10, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.598472 1 O pz 5 -1.019385 1 O pz 11 -0.422515 2 H s 13 0.422515 3 H s 10 -0.364006 2 H s 12 0.364006 3 H s Vector 13 Occ=0.000000D+00 E= 2.712152D+00 MO Center= 7.9D-09, 1.8D-01, 9.1D-11, r^2= 7.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.915210 1 O s 2 -1.630011 1 O s 11 -0.375988 2 H s 13 -0.375988 3 H s 8 -0.307495 1 O py 10 -0.183520 2 H s 12 -0.183520 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -0.000000 0.585660 0.000000 0.000000 -0.044695 -0.000000 2 H 0.000000 -0.275884 1.648679 -0.000000 0.022347 0.018052 3 H 0.000000 -0.275884 -1.648679 -0.000000 0.022347 -0.018052 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 14 neb: final energy -75.963561640616575 neb: running bead 15 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.573D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 224011 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1194603 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9721658432 3.09D-02 1.40D-02 163.7 2 -75.9722601484 1.56D-04 8.33D-05 164.0 Total DFT energy = -75.972260148437 One electron energy = -122.137984330437 Coulomb energy = 44.875978779421 Exchange-Corr. energy = -7.543447430974 Nuclear repulsion energy = 8.833192833553 Numeric. integr. density = 9.999999202617 Total iterative time = 0.7s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.674870D-01 MO Center= -2.3D-08, 1.3D-01, 3.6D-10, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.687854 1 O s 1 -0.227385 1 O s 2 0.217734 1 O s Vector 3 Occ=2.000000D+00 E=-5.039964D-01 MO Center= 8.1D-09, 1.1D-01, -2.8D-11, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.403913 1 O pz 9 0.340268 1 O pz 10 0.233191 2 H s 12 -0.233191 3 H s 11 0.202225 2 H s 13 -0.202225 3 H s Vector 4 Occ=2.000000D+00 E=-3.094512D-01 MO Center= 1.4D-07, 4.4D-01, 4.1D-10, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.492878 1 O py 6 0.452868 1 O s 4 0.446436 1 O py Vector 5 Occ=2.000000D+00 E=-2.525588D-01 MO Center= -6.9D-08, 3.4D-01, 3.9D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.624639 1 O px 3 0.529218 1 O px Vector 6 Occ=0.000000D+00 E= 8.734192D-02 MO Center= -2.7D-08, -2.6D-01, -9.9D-10, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.971298 1 O s 11 -0.805379 2 H s 13 -0.805379 3 H s 8 -0.446376 1 O py 4 -0.254803 1 O py Vector 7 Occ=0.000000D+00 E= 1.823152D-01 MO Center= -9.8D-09, -2.1D-01, 9.3D-10, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.037972 2 H s 13 -1.037972 3 H s 9 -0.743185 1 O pz 5 -0.370947 1 O pz Vector 8 Occ=0.000000D+00 E= 9.400657D-01 MO Center= 1.4D-08, -2.6D-01, -2.0D-08, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.936986 2 H s 12 0.936986 3 H s 11 -0.586501 2 H s 13 -0.586501 3 H s 4 0.260518 1 O py 8 0.160805 1 O py Vector 9 Occ=0.000000D+00 E= 9.483982D-01 MO Center= -3.0D-09, -9.1D-02, 1.9D-08, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.946982 2 H s 12 -0.946982 3 H s 11 -0.791437 2 H s 13 0.791437 3 H s 5 -0.254695 1 O pz 9 -0.251253 1 O pz Vector 10 Occ=0.000000D+00 E= 1.442600D+00 MO Center= 1.7D-09, 3.4D-01, 3.9D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.025220 1 O px 7 -0.970038 1 O px Vector 11 Occ=0.000000D+00 E= 1.509956D+00 MO Center= 6.3D-08, 4.7D-01, 4.2D-10, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.130933 1 O py 4 -1.001234 1 O py 10 0.256871 2 H s 12 0.256871 3 H s 6 -0.165588 1 O s Vector 12 Occ=0.000000D+00 E= 1.670191D+00 MO Center= 2.5D-08, 4.2D-01, 4.8D-10, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.480085 1 O pz 5 -1.031136 1 O pz 11 -0.436950 2 H s 13 0.436950 3 H s 10 -0.257628 2 H s 12 0.257628 3 H s Vector 13 Occ=0.000000D+00 E= 2.720380D+00 MO Center= -1.0D-08, 1.7D-01, 3.1D-10, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.919144 1 O s 2 -1.628237 1 O s 8 -0.411020 1 O py 11 -0.353864 2 H s 13 -0.353864 3 H s 10 -0.238122 2 H s 12 -0.238122 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 0.633468 0.000000 -0.000000 -0.016348 -0.000000 2 H -0.000000 -0.419121 1.557312 0.000000 0.008174 0.010844 3 H -0.000000 -0.419121 -1.557312 0.000000 0.008174 -0.010844 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 15 neb: final energy -75.972260148436845 neb: running bead 16 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.603D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223982 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1194461 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9739488003 3.28D-03 1.43D-03 165.9 2 -75.9739498199 8.62D-06 4.83D-06 166.3 Total DFT energy = -75.973949819893 One electron energy = -122.093134955690 Coulomb energy = 44.828263680853 Exchange-Corr. energy = -7.540928284808 Nuclear repulsion energy = 8.831849739752 Numeric. integr. density = 10.000001687346 Total iterative time = 2.0s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.750192D-01 MO Center= -2.3D-08, 9.3D-02, 4.8D-10, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.685702 1 O s 1 -0.226458 1 O s 2 0.216859 1 O s Vector 3 Occ=2.000000D+00 E=-4.936055D-01 MO Center= 9.6D-09, 7.4D-02, 8.6D-11, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.406844 1 O pz 9 0.345530 1 O pz 10 0.231382 2 H s 12 -0.231382 3 H s 11 0.210536 2 H s 13 -0.210536 3 H s Vector 4 Occ=2.000000D+00 E=-3.252824D-01 MO Center= 1.6D-07, 4.1D-01, 7.0D-10, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.474322 1 O s 8 0.474183 1 O py 4 0.437510 1 O py Vector 5 Occ=2.000000D+00 E=-2.564653D-01 MO Center= -7.9D-08, 3.2D-01, 6.4D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623500 1 O px 3 0.530420 1 O px Vector 6 Occ=0.000000D+00 E= 8.732422D-02 MO Center= -3.1D-08, -3.4D-01, -1.3D-09, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.949275 1 O s 11 -0.800304 2 H s 13 -0.800304 3 H s 8 -0.471478 1 O py 4 -0.267873 1 O py Vector 7 Occ=0.000000D+00 E= 1.771733D-01 MO Center= -1.0D-08, -2.6D-01, 9.9D-10, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.039820 2 H s 13 -1.039820 3 H s 9 -0.731071 1 O pz 5 -0.372683 1 O pz Vector 8 Occ=0.000000D+00 E= 9.162057D-01 MO Center= -4.4D-09, -1.6D-01, -3.6D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.938838 2 H s 12 -0.938838 3 H s 11 -0.827226 2 H s 13 0.827226 3 H s 9 -0.241578 1 O pz 5 -0.214879 1 O pz Vector 9 Occ=0.000000D+00 E= 9.718483D-01 MO Center= 2.4D-08, -3.1D-01, 2.9D-09, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.936983 2 H s 12 0.936983 3 H s 11 -0.577470 2 H s 13 -0.577470 3 H s 4 0.313405 1 O py Vector 10 Occ=0.000000D+00 E= 1.438915D+00 MO Center= 4.6D-09, 3.2D-01, 6.4D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024598 1 O px 7 -0.970770 1 O px Vector 11 Occ=0.000000D+00 E= 1.525895D+00 MO Center= 7.2D-08, 4.8D-01, 7.0D-10, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.165546 1 O py 4 -0.986267 1 O py 10 0.313536 2 H s 12 0.313536 3 H s 6 -0.157155 1 O s Vector 12 Occ=0.000000D+00 E= 1.646538D+00 MO Center= 2.8D-08, 3.8D-01, 8.1D-10, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.428219 1 O pz 5 -1.034403 1 O pz 11 -0.453127 2 H s 13 0.453127 3 H s 10 -0.206971 2 H s 12 0.206971 3 H s Vector 13 Occ=0.000000D+00 E= 2.729345D+00 MO Center= -1.5D-08, 1.3D-01, 4.4D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.926650 1 O s 2 -1.626908 1 O s 8 -0.475453 1 O py 11 -0.341018 2 H s 13 -0.341018 3 H s 10 -0.274831 2 H s 12 -0.274831 3 H s 4 0.153348 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 0.601273 0.000000 0.000000 -0.001466 -0.000000 2 H -0.000000 -0.549238 1.490815 -0.000000 0.000733 0.001175 3 H -0.000000 -0.549238 -1.490815 -0.000000 0.000733 -0.001175 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 16 neb: final energy -75.973949819893221 neb: running bead 17 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.593D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223948 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1194258 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9739641973 9.12D-04 4.58D-04 166.9 2 -75.9739642761 2.62D-05 1.13D-05 167.3 Total DFT energy = -75.973964276078 One electron energy = -122.090559340310 Coulomb energy = 44.825203194552 Exchange-Corr. energy = -7.540764420362 Nuclear repulsion energy = 8.832156290042 Numeric. integr. density = 10.000001597566 Total iterative time = 0.8s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.755830D-01 MO Center= -2.3D-08, 2.4D-02, 7.3D-10, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.685499 1 O s 1 -0.226382 1 O s 2 0.216788 1 O s Vector 3 Occ=2.000000D+00 E=-4.928051D-01 MO Center= 9.2D-09, 5.2D-03, -5.5D-11, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.407079 1 O pz 9 0.345951 1 O pz 10 0.231226 2 H s 12 -0.231226 3 H s 11 0.211203 2 H s 13 -0.211203 3 H s Vector 4 Occ=2.000000D+00 E=-3.264439D-01 MO Center= 1.5D-07, 3.4D-01, 7.3D-10, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.475818 1 O s 8 0.472829 1 O py 4 0.436867 1 O py Vector 5 Occ=2.000000D+00 E=-2.567412D-01 MO Center= -7.1D-08, 2.5D-01, 7.3D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623423 1 O px 3 0.530502 1 O px Vector 6 Occ=0.000000D+00 E= 8.727165D-02 MO Center= -3.0D-08, -4.1D-01, -2.5D-09, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.947679 1 O s 11 -0.799831 2 H s 13 -0.799831 3 H s 8 -0.473176 1 O py 4 -0.268763 1 O py Vector 7 Occ=0.000000D+00 E= 1.768174D-01 MO Center= -9.9D-09, -3.3D-01, 2.5D-09, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.040194 2 H s 13 -1.040194 3 H s 9 -0.730165 1 O pz 5 -0.372767 1 O pz Vector 8 Occ=0.000000D+00 E= 9.140157D-01 MO Center= -4.2D-09, -2.3D-01, -7.0D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.938185 2 H s 12 -0.938185 3 H s 11 -0.829968 2 H s 13 0.829968 3 H s 9 -0.240620 1 O pz 5 -0.212180 1 O pz Vector 9 Occ=0.000000D+00 E= 9.740718D-01 MO Center= 2.1D-08, -3.8D-01, 6.0D-09, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.936838 2 H s 12 0.936838 3 H s 11 -0.576910 2 H s 13 -0.576910 3 H s 4 0.317361 1 O py Vector 10 Occ=0.000000D+00 E= 1.438657D+00 MO Center= 3.9D-09, 2.5D-01, 7.3D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024556 1 O px 7 -0.970820 1 O px Vector 11 Occ=0.000000D+00 E= 1.527184D+00 MO Center= 6.8D-08, 4.1D-01, 6.2D-10, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.168104 1 O py 4 -0.985014 1 O py 10 0.317812 2 H s 12 0.317812 3 H s 6 -0.156353 1 O s Vector 12 Occ=0.000000D+00 E= 1.645019D+00 MO Center= 2.7D-08, 3.2D-01, 9.7D-10, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.424749 1 O pz 5 -1.034563 1 O pz 11 -0.454394 2 H s 13 0.454394 3 H s 10 -0.203573 2 H s 12 0.203573 3 H s Vector 13 Occ=0.000000D+00 E= 2.730036D+00 MO Center= -1.4D-08, 6.4D-02, 5.9D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.927173 1 O s 2 -1.626767 1 O s 8 -0.480269 1 O py 11 -0.340009 2 H s 13 -0.340009 3 H s 10 -0.277632 2 H s 12 -0.277632 3 H s 4 0.154972 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 0.472616 0.000000 -0.000000 -0.000418 0.000000 2 H -0.000000 -0.684830 1.485676 0.000000 0.000209 0.000366 3 H -0.000000 -0.684830 -1.485676 0.000000 0.000209 -0.000366 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 17 neb: final energy -75.973964276078064 neb: running bead 18 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.573D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223901 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1194005 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9739619370 3.71D-03 1.76D-03 167.8 2 -75.9739629307 1.13D-05 6.49D-06 168.2 Total DFT energy = -75.973962930659 One electron energy = -122.099839669083 Coulomb energy = 44.828213884729 Exchange-Corr. energy = -7.541132495816 Nuclear repulsion energy = 8.838795349511 Numeric. integr. density = 10.000001499156 Total iterative time = 0.7s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.763681D-01 MO Center= -2.1D-08, -4.3D-02, 5.0D-10, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.685117 1 O s 1 -0.226286 1 O s 2 0.216698 1 O s Vector 3 Occ=2.000000D+00 E=-4.923390D-01 MO Center= 7.9D-09, -6.1D-02, -3.7D-11, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.407377 1 O pz 9 0.346210 1 O pz 10 0.231222 2 H s 12 -0.231222 3 H s 11 0.211622 2 H s 13 -0.211622 3 H s Vector 4 Occ=2.000000D+00 E=-3.274609D-01 MO Center= 1.2D-07, 2.8D-01, 7.2D-10, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.477259 1 O s 8 0.471711 1 O py 4 0.436361 1 O py Vector 5 Occ=2.000000D+00 E=-2.570088D-01 MO Center= -5.7D-08, 1.8D-01, 6.7D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623381 1 O px 3 0.530547 1 O px Vector 6 Occ=0.000000D+00 E= 8.746910D-02 MO Center= -2.4D-08, -4.8D-01, -8.1D-10, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.947351 1 O s 11 -0.799933 2 H s 13 -0.799933 3 H s 8 -0.474463 1 O py 4 -0.269284 1 O py Vector 7 Occ=0.000000D+00 E= 1.768141D-01 MO Center= -8.5D-09, -4.0D-01, 6.4D-10, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.041793 2 H s 13 -1.041793 3 H s 9 -0.729576 1 O pz 5 -0.372680 1 O pz Vector 8 Occ=0.000000D+00 E= 9.123499D-01 MO Center= -3.6D-09, -3.0D-01, -2.5D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.937866 2 H s 12 -0.937866 3 H s 11 -0.831529 2 H s 13 0.831529 3 H s 9 -0.241596 1 O pz 5 -0.209722 1 O pz Vector 9 Occ=0.000000D+00 E= 9.767469D-01 MO Center= 1.7D-08, -4.5D-01, 1.8D-09, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.937125 2 H s 12 0.937125 3 H s 11 -0.575697 2 H s 13 -0.575697 3 H s 4 0.321068 1 O py Vector 10 Occ=0.000000D+00 E= 1.438438D+00 MO Center= 2.6D-09, 1.8D-01, 6.7D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024533 1 O px 7 -0.970847 1 O px Vector 11 Occ=0.000000D+00 E= 1.528196D+00 MO Center= 5.8D-08, 3.5D-01, 7.6D-10, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.170732 1 O py 4 -0.983855 1 O py 10 0.321692 2 H s 12 0.321692 3 H s 6 -0.156608 1 O s Vector 12 Occ=0.000000D+00 E= 1.643669D+00 MO Center= 2.3D-08, 2.5D-01, 8.4D-10, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.422199 1 O pz 5 -1.034758 1 O pz 11 -0.456740 2 H s 13 0.456740 3 H s 10 -0.200120 2 H s 12 0.200120 3 H s Vector 13 Occ=0.000000D+00 E= 2.731135D+00 MO Center= -1.2D-08, -3.0D-03, 4.4D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.929043 1 O s 2 -1.626891 1 O s 8 -0.484969 1 O py 11 -0.339559 2 H s 13 -0.339559 3 H s 10 -0.280421 2 H s 12 -0.280421 3 H s 4 0.156276 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 0.348313 0.000000 0.000000 -0.000110 -0.000000 2 H -0.000000 -0.814414 1.480038 -0.000000 0.000055 -0.000853 3 H -0.000000 -0.814414 -1.480038 -0.000000 0.000055 0.000853 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 18 neb: final energy -75.973962930658814 neb: running bead 19 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.993D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223872 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1193893 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9738037531 3.93D-02 1.90D-02 169.6 2 -75.9739211094 1.21D-03 4.82D-04 169.9 3 -75.9739212738 5.79D-06 3.87D-06 170.1 Total DFT energy = -75.973921273788 One electron energy = -122.159434727441 Coulomb energy = 44.856647839240 Exchange-Corr. energy = -7.543756763881 Nuclear repulsion energy = 8.872622378295 Numeric. integr. density = 10.000001394534 Total iterative time = 1.8s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.782061D-01 MO Center= -1.0D-07, -1.1D-01, 2.8D-10, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.683927 1 O s 1 -0.226089 1 O s 2 0.216512 1 O s Vector 3 Occ=2.000000D+00 E=-4.931933D-01 MO Center= 5.5D-08, -1.3D-01, 9.3D-11, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.407972 1 O pz 9 0.345794 1 O pz 10 0.231859 2 H s 12 -0.231859 3 H s 11 0.211098 2 H s 13 -0.211098 3 H s Vector 4 Occ=2.000000D+00 E=-3.280558D-01 MO Center= 3.6D-07, 2.1D-01, 4.4D-10, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.478707 1 O s 8 0.471377 1 O py 4 0.436364 1 O py Vector 5 Occ=2.000000D+00 E=-2.572956D-01 MO Center= 3.0D-08, 1.2D-01, 3.7D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623474 1 O px 3 0.530449 1 O px Vector 6 Occ=0.000000D+00 E= 8.874775D-02 MO Center= 6.9D-08, -5.5D-01, -9.7D-10, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.952218 1 O s 11 -0.802473 2 H s 13 -0.802473 3 H s 8 -0.474296 1 O py 4 -0.268377 1 O py Vector 7 Occ=0.000000D+00 E= 1.782521D-01 MO Center= -5.9D-08, -4.7D-01, 7.3D-10, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.048629 2 H s 13 -1.048629 3 H s 9 -0.730210 1 O pz 5 -0.371898 1 O pz Vector 8 Occ=0.000000D+00 E= 9.124709D-01 MO Center= -2.4D-08, -3.7D-01, -2.1D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.938888 2 H s 12 -0.938888 3 H s 11 -0.828378 2 H s 13 0.828378 3 H s 9 -0.250852 1 O pz 5 -0.207722 1 O pz Vector 9 Occ=0.000000D+00 E= 9.818722D-01 MO Center= -3.7D-07, -5.1D-01, 1.7D-09, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.939341 2 H s 12 0.939341 3 H s 11 -0.571528 2 H s 13 -0.571528 3 H s 4 0.324385 1 O py 8 0.150127 1 O py Vector 10 Occ=0.000000D+00 E= 1.438339D+00 MO Center= 4.0D-07, 1.2D-01, 3.7D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024583 1 O px 7 -0.970787 1 O px Vector 11 Occ=0.000000D+00 E= 1.528173D+00 MO Center= 2.1D-08, 2.8D-01, 3.8D-10, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.174140 1 O py 4 -0.982939 1 O py 10 0.324589 2 H s 12 0.324589 3 H s 6 -0.161424 1 O s Vector 12 Occ=0.000000D+00 E= 1.642702D+00 MO Center= 1.6D-07, 1.8D-01, 4.8D-10, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.422813 1 O pz 5 -1.035160 1 O pz 11 -0.463922 2 H s 13 0.463922 3 H s 10 -0.195671 2 H s 12 0.195671 3 H s Vector 13 Occ=0.000000D+00 E= 2.734083D+00 MO Center= 2.0D-07, -7.3D-02, 2.6D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.936859 1 O s 2 -1.628162 1 O s 8 -0.489968 1 O py 11 -0.341382 2 H s 13 -0.341382 3 H s 10 -0.283599 2 H s 12 -0.283599 3 H s 4 0.156457 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 0.218161 0.000000 -0.000000 -0.002811 -0.000000 2 H -0.000000 -0.944026 1.471515 0.000000 0.001405 -0.003954 3 H -0.000000 -0.944026 -1.471515 0.000000 0.001405 0.003954 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 19 neb: final energy -75.973921273787667 neb: sum0,sum0_old= 1.2998444177882273E-002 5.1299006643330050E-003 1 F 0.50000000000000000 neb: s=g and itm reset to 0 neb: ||,= 3.5811662431158527E-003 5.1299006643330050E-003 neb: running internal beads neb: running bead 2 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.824D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223872 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1193893 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9737508217 1.86D-02 8.98D-03 170.7 2 -75.9737772164 6.02D-05 3.18D-05 170.9 Total DFT energy = -75.973777216393 One electron energy = -122.263163224226 Coulomb energy = 44.908725030400 Exchange-Corr. energy = -7.548403984737 Nuclear repulsion energy = 8.929064962170 Numeric. integr. density = 10.000001326624 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.804757D-01 MO Center= -5.0D-08, 1.2D-01, 4.1D-10, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.682233 1 O s 1 -0.225881 1 O s 2 0.216317 1 O s Vector 3 Occ=2.000000D+00 E=-4.958359D-01 MO Center= 2.4D-08, 1.3D-01, 6.0D-11, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.408631 1 O pz 9 0.344442 1 O pz 10 0.233169 2 H s 12 -0.233169 3 H s 11 0.209224 2 H s 13 -0.209224 3 H s Vector 4 Occ=2.000000D+00 E=-3.273616D-01 MO Center= 4.1D-07, -2.1D-01, 1.2D-10, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 -0.478893 1 O s 8 0.472797 1 O py 4 0.437309 1 O py Vector 5 Occ=2.000000D+00 E=-2.573911D-01 MO Center= -1.9D-07, -1.1D-01, 3.9D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623737 1 O px 3 0.530170 1 O px Vector 6 Occ=0.000000D+00 E= 9.097639D-02 MO Center= -1.0D-07, 5.5D-01, -6.4D-10, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.962684 1 O s 11 -0.807441 2 H s 13 -0.807441 3 H s 8 0.471520 1 O py 4 0.265568 1 O py Vector 7 Occ=0.000000D+00 E= 1.811394D-01 MO Center= -2.7D-08, 4.8D-01, 6.9D-10, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.059470 2 H s 13 -1.059470 3 H s 9 -0.732540 1 O pz 5 -0.370455 1 O pz Vector 8 Occ=0.000000D+00 E= 9.159304D-01 MO Center= -9.6D-09, 3.6D-01, -1.5D-09, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.941643 2 H s 12 -0.941643 3 H s 11 -0.818793 2 H s 13 0.818793 3 H s 9 -0.268126 1 O pz 5 -0.208196 1 O pz Vector 9 Occ=0.000000D+00 E= 9.873328D-01 MO Center= 3.6D-08, 5.1D-01, 1.0D-09, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.943414 2 H s 12 0.943414 3 H s 11 -0.565225 2 H s 13 -0.565225 3 H s 4 -0.324038 1 O py 8 -0.160644 1 O py Vector 10 Occ=0.000000D+00 E= 1.438538D+00 MO Center= 3.9D-08, -1.1D-01, 3.9D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024727 1 O px 7 -0.970618 1 O px Vector 11 Occ=0.000000D+00 E= 1.526176D+00 MO Center= 1.7D-07, -2.7D-01, 4.3D-10, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.176026 1 O py 4 -0.983319 1 O py 10 -0.323033 2 H s 12 -0.323033 3 H s 6 0.170785 1 O s Vector 12 Occ=0.000000D+00 E= 1.643207D+00 MO Center= 7.0D-08, -1.7D-01, 5.0D-10, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.428749 1 O pz 5 -1.035633 1 O pz 11 -0.474178 2 H s 13 0.474178 3 H s 10 -0.192971 2 H s 12 0.192971 3 H s Vector 13 Occ=0.000000D+00 E= 2.737900D+00 MO Center= -3.7D-08, 7.7D-02, 2.5D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.949246 1 O s 2 -1.630499 1 O s 8 0.491140 1 O py 11 -0.345992 2 H s 13 -0.345992 3 H s 10 -0.284695 2 H s 12 -0.284695 3 H s 4 -0.154338 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.208991 0.000000 0.000000 0.008998 -0.000000 2 H -0.000000 0.942276 1.464858 -0.000000 -0.004499 -0.008070 3 H -0.000000 0.942276 -1.464858 -0.000000 -0.004499 0.008070 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 2 neb: final energy -75.973777216392577 neb: running bead 3 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.573D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223872 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1193893 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9739591090 1.58D-03 7.30D-04 172.0 2 -75.9739592787 4.76D-05 2.18D-05 172.2 Total DFT energy = -75.973959278665 One electron energy = -122.106415975220 Coulomb energy = 44.831085996220 Exchange-Corr. energy = -7.541415630961 Nuclear repulsion energy = 8.842786331296 Numeric. integr. density = 10.000001468393 Total iterative time = 1.1s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.766644D-01 MO Center= -2.0D-08, 4.4D-02, 5.6D-10, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.684952 1 O s 1 -0.226252 1 O s 2 0.216667 1 O s Vector 3 Occ=2.000000D+00 E=-4.923200D-01 MO Center= 7.8D-09, 6.3D-02, -1.7D-10, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.407482 1 O pz 9 0.346230 1 O pz 10 0.231273 2 H s 12 -0.231273 3 H s 11 0.211652 2 H s 13 -0.211652 3 H s Vector 4 Occ=2.000000D+00 E=-3.277008D-01 MO Center= 1.2D-07, -2.7D-01, 5.9D-10, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 -0.477658 1 O s 8 0.471470 1 O py 4 0.436260 1 O py Vector 5 Occ=2.000000D+00 E=-2.570828D-01 MO Center= -5.6D-08, -1.8D-01, 6.9D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623378 1 O px 3 0.530550 1 O px Vector 6 Occ=0.000000D+00 E= 8.761030D-02 MO Center= -2.4D-08, 4.8D-01, -1.8D-09, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.947675 1 O s 11 -0.800155 2 H s 13 -0.800155 3 H s 8 0.474697 1 O py 4 0.269313 1 O py Vector 7 Occ=0.000000D+00 E= 1.769313D-01 MO Center= -8.4D-09, 4.0D-01, 1.9D-09, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.042651 2 H s 13 -1.042651 3 H s 9 -0.729516 1 O pz 5 -0.372598 1 O pz Vector 8 Occ=0.000000D+00 E= 9.120496D-01 MO Center= -3.6D-09, 3.0D-01, -3.0D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.937888 2 H s 12 -0.937888 3 H s 11 -0.831570 2 H s 13 0.831570 3 H s 9 -0.242525 1 O pz 5 -0.209102 1 O pz Vector 9 Occ=0.000000D+00 E= 9.776627D-01 MO Center= 1.7D-08, 4.5D-01, 2.3D-09, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.937355 2 H s 12 0.937355 3 H s 11 -0.575134 2 H s 13 -0.575134 3 H s 4 -0.322035 1 O py Vector 10 Occ=0.000000D+00 E= 1.438389D+00 MO Center= 2.5D-09, -1.8D-01, 6.9D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024531 1 O px 7 -0.970849 1 O px Vector 11 Occ=0.000000D+00 E= 1.528385D+00 MO Center= 5.8D-08, -3.4D-01, 8.7D-10, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.171500 1 O py 4 -0.983562 1 O py 10 -0.322656 2 H s 12 -0.322656 3 H s 6 0.157042 1 O s Vector 12 Occ=0.000000D+00 E= 1.643339D+00 MO Center= 2.2D-08, -2.5D-01, 8.0D-10, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.421775 1 O pz 5 -1.034827 1 O pz 11 -0.457763 2 H s 13 0.457763 3 H s 10 -0.199117 2 H s 12 0.199117 3 H s Vector 13 Occ=0.000000D+00 E= 2.731582D+00 MO Center= -1.2D-08, 4.3D-03, 4.5D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.930027 1 O s 2 -1.627017 1 O s 8 0.486258 1 O py 11 -0.339621 2 H s 13 -0.339621 3 H s 10 -0.281204 2 H s 12 -0.281204 3 H s 4 -0.156537 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.346490 0.000000 0.000000 0.000275 -0.000000 2 H -0.000000 0.817180 1.478286 -0.000000 -0.000137 -0.001333 3 H -0.000000 0.817180 -1.478286 -0.000000 -0.000137 0.001333 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 3 neb: final energy -75.973959278665305 neb: running bead 4 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.800D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223872 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1193893 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9739651597 1.13D-04 6.58D-05 172.9 Total DFT energy = -75.973965159729 One electron energy = -122.090954877849 Coulomb energy = 44.825093599569 Exchange-Corr. energy = -7.540768663268 Nuclear repulsion energy = 8.832664781819 Numeric. integr. density = 10.000001579971 Total iterative time = 0.6s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.756967D-01 MO Center= 1.8D-08, -2.3D-02, 5.0D-10, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.685447 1 O s 1 -0.226367 1 O s 2 0.216773 1 O s Vector 3 Occ=2.000000D+00 E=-4.926973D-01 MO Center= 2.0D-08, -3.9D-03, 9.1D-11, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.407122 1 O pz 9 0.346013 1 O pz 10 0.231211 2 H s 12 -0.231211 3 H s 11 0.211295 2 H s 13 -0.211295 3 H s Vector 4 Occ=2.000000D+00 E=-3.266301D-01 MO Center= 6.8D-08, -3.4D-01, 7.4D-10, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 -0.476058 1 O s 8 0.472629 1 O py 4 0.436768 1 O py Vector 5 Occ=2.000000D+00 E=-2.567888D-01 MO Center= 4.7D-08, -2.5D-01, 6.7D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623413 1 O px 3 0.530512 1 O px Vector 6 Occ=0.000000D+00 E= 8.727861D-02 MO Center= -2.8D-08, 4.1D-01, -1.5D-09, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.947508 1 O s 11 -0.799792 2 H s 13 -0.799792 3 H s 8 0.473430 1 O py 4 0.268885 1 O py Vector 7 Occ=0.000000D+00 E= 1.767810D-01 MO Center= -2.2D-08, 3.4D-01, 1.2D-09, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.040345 2 H s 13 -1.040345 3 H s 9 -0.730034 1 O pz 5 -0.372769 1 O pz Vector 8 Occ=0.000000D+00 E= 9.136830D-01 MO Center= -9.2D-09, 2.4D-01, -3.5D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.938099 2 H s 12 -0.938099 3 H s 11 -0.830346 2 H s 13 0.830346 3 H s 9 -0.240595 1 O pz 5 -0.211745 1 O pz Vector 9 Occ=0.000000D+00 E= 9.744742D-01 MO Center= -3.3D-08, 3.8D-01, 2.8D-09, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.936846 2 H s 12 0.936846 3 H s 11 -0.576768 2 H s 13 -0.576768 3 H s 4 -0.318003 1 O py Vector 10 Occ=0.000000D+00 E= 1.438614D+00 MO Center= 5.8D-08, -2.5D-01, 6.7D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024551 1 O px 7 -0.970826 1 O px Vector 11 Occ=0.000000D+00 E= 1.527381D+00 MO Center= 6.1D-08, -4.1D-01, 7.4D-10, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.168537 1 O py 4 -0.984812 1 O py 10 -0.318505 2 H s 12 -0.318505 3 H s 6 0.156296 1 O s Vector 12 Occ=0.000000D+00 E= 1.644774D+00 MO Center= 5.8D-08, -3.1D-01, 8.5D-10, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.424232 1 O pz 5 -1.034593 1 O pz 11 -0.454686 2 H s 13 0.454686 3 H s 10 -0.203000 2 H s 12 0.203000 3 H s Vector 13 Occ=0.000000D+00 E= 2.730180D+00 MO Center= 3.0D-08, -6.3D-02, 4.6D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.927358 1 O s 2 -1.626762 1 O s 8 0.481070 1 O py 11 -0.339880 2 H s 13 -0.339880 3 H s 10 -0.278103 2 H s 12 -0.278103 3 H s 4 -0.155223 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.470465 0.000000 -0.000000 0.000293 -0.000000 2 H -0.000000 0.688030 1.484774 0.000000 -0.000146 0.000195 3 H -0.000000 0.688030 -1.484774 0.000000 -0.000146 -0.000195 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 4 neb: final energy -75.973965159728962 neb: running bead 5 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.680D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223872 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1193893 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9739511919 7.89D-04 4.11D-04 173.6 2 -75.9739512495 2.32D-05 9.54D-06 173.8 Total DFT energy = -75.973951249541 One electron energy = -122.091006435339 Coulomb energy = 44.827079223625 Exchange-Corr. energy = -7.540829957759 Nuclear repulsion energy = 8.830805919932 Numeric. integr. density = 10.000001680367 Total iterative time = 0.7s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.750139D-01 MO Center= -2.9D-08, -9.0D-02, 4.7D-10, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.685723 1 O s 1 -0.226457 1 O s 2 0.216858 1 O s Vector 3 Occ=2.000000D+00 E=-4.935016D-01 MO Center= 1.3D-08, -7.1D-02, 7.4D-11, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.406848 1 O pz 9 0.345587 1 O pz 10 0.231346 2 H s 12 -0.231346 3 H s 11 0.210613 2 H s 13 -0.210613 3 H s Vector 4 Occ=2.000000D+00 E=-3.253727D-01 MO Center= 2.2D-07, -4.1D-01, 6.7D-10, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 -0.474420 1 O s 8 0.474065 1 O py 4 0.437447 1 O py Vector 5 Occ=2.000000D+00 E=-2.564813D-01 MO Center= -1.1D-07, -3.2D-01, 6.2D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623490 1 O px 3 0.530431 1 O px Vector 6 Occ=0.000000D+00 E= 8.727821D-02 MO Center= -5.1D-08, 3.4D-01, -1.2D-09, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.948965 1 O s 11 -0.800177 2 H s 13 -0.800177 3 H s 8 0.471645 1 O py 4 0.267986 1 O py Vector 7 Occ=0.000000D+00 E= 1.770942D-01 MO Center= -1.4D-08, 2.7D-01, 9.8D-10, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.039641 2 H s 13 -1.039641 3 H s 9 -0.730965 1 O pz 5 -0.372714 1 O pz Vector 8 Occ=0.000000D+00 E= 9.159928D-01 MO Center= -6.0D-09, 1.6D-01, -3.6D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.938743 2 H s 12 -0.938743 3 H s 11 -0.827585 2 H s 13 0.827585 3 H s 9 -0.241191 1 O pz 5 -0.214686 1 O pz Vector 9 Occ=0.000000D+00 E= 9.719000D-01 MO Center= 3.0D-08, 3.1D-01, 2.9D-09, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.936900 2 H s 12 0.936900 3 H s 11 -0.577550 2 H s 13 -0.577550 3 H s 4 -0.313678 1 O py Vector 10 Occ=0.000000D+00 E= 1.438895D+00 MO Center= 9.2D-09, -3.2D-01, 6.2D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024593 1 O px 7 -0.970776 1 O px Vector 11 Occ=0.000000D+00 E= 1.526018D+00 MO Center= 9.8D-08, -4.7D-01, 6.7D-10, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.165683 1 O py 4 -0.986177 1 O py 10 -0.313852 2 H s 12 -0.313852 3 H s 6 0.156932 1 O s Vector 12 Occ=0.000000D+00 E= 1.646427D+00 MO Center= 3.8D-08, -3.8D-01, 7.8D-10, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.427867 1 O pz 5 -1.034406 1 O pz 11 -0.453019 2 H s 13 0.453019 3 H s 10 -0.206790 2 H s 12 0.206790 3 H s Vector 13 Occ=0.000000D+00 E= 2.729317D+00 MO Center= -2.1D-08, -1.3D-01, 4.3D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.926455 1 O s 2 -1.626855 1 O s 8 0.475752 1 O py 11 -0.340865 2 H s 13 -0.340865 3 H s 10 -0.274997 2 H s 12 -0.274997 3 H s 4 -0.153495 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.595481 0.000000 0.000000 0.001285 -0.000000 2 H -0.000000 0.555703 1.490601 -0.000000 -0.000643 0.001195 3 H -0.000000 0.555703 -1.490601 -0.000000 -0.000643 -0.001195 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 5 neb: final energy -75.973951249541329 neb: running bead 6 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.736D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223872 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1193893 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9719728342 1.58D-02 7.10D-03 174.0 2 -75.9719976957 5.39D-05 4.00D-05 174.3 Total DFT energy = -75.971997695739 One electron energy = -122.194160954233 Coulomb energy = 44.906290637658 Exchange-Corr. energy = -7.545975319070 Nuclear repulsion energy = 8.861847939906 Numeric. integr. density = 9.999999034774 Total iterative time = 0.4s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.679658D-01 MO Center= -3.7D-08, -1.2D-01, 4.9D-10, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.687164 1 O s 1 -0.227356 1 O s 2 0.217712 1 O s Vector 3 Occ=2.000000D+00 E=-5.061151D-01 MO Center= 1.6D-08, -1.0D-01, -6.7D-11, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.404092 1 O pz 9 0.339251 1 O pz 10 0.233937 2 H s 12 -0.233937 3 H s 11 0.200656 2 H s 13 -0.200656 3 H s Vector 4 Occ=2.000000D+00 E=-3.078840D-01 MO Center= 2.9D-07, -4.3D-01, 4.7D-10, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.495163 1 O py 6 -0.450883 1 O s 4 0.447615 1 O py Vector 5 Occ=2.000000D+00 E=-2.522865D-01 MO Center= -1.5D-07, -3.3D-01, 4.6D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.624866 1 O px 3 0.528978 1 O px Vector 6 Occ=0.000000D+00 E= 8.848127D-02 MO Center= -6.7D-08, 2.7D-01, -1.1D-09, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.978455 1 O s 11 -0.808197 2 H s 13 -0.808197 3 H s 8 0.442824 1 O py 4 0.252277 1 O py Vector 7 Occ=0.000000D+00 E= 1.841175D-01 MO Center= -1.9D-08, 2.2D-01, 1.1D-09, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.043286 2 H s 13 -1.043286 3 H s 9 -0.745141 1 O pz 5 -0.369945 1 O pz Vector 8 Occ=0.000000D+00 E= 9.396203D-01 MO Center= 2.9D-08, 2.6D-01, -1.9D-08, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.938632 2 H s 12 0.938632 3 H s 11 -0.584081 2 H s 13 -0.584081 3 H s 4 -0.255905 1 O py 8 -0.166598 1 O py Vector 9 Occ=0.000000D+00 E= 9.533336D-01 MO Center= -5.4D-09, 8.8D-02, 1.8D-08, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.949191 2 H s 12 -0.949191 3 H s 11 -0.784059 2 H s 13 0.784059 3 H s 9 -0.260660 1 O pz 5 -0.258455 1 O pz Vector 10 Occ=0.000000D+00 E= 1.443004D+00 MO Center= 8.0D-09, -3.3D-01, 4.6D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.025343 1 O px 7 -0.969892 1 O px Vector 11 Occ=0.000000D+00 E= 1.508060D+00 MO Center= 1.2D-07, -4.6D-01, 4.1D-10, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.128648 1 O py 4 -1.002494 1 O py 10 -0.251352 2 H s 12 -0.251352 3 H s 6 0.169804 1 O s Vector 12 Occ=0.000000D+00 E= 1.672360D+00 MO Center= 4.9D-08, -4.1D-01, 6.1D-10, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.488184 1 O pz 5 -1.030971 1 O pz 11 -0.440917 2 H s 13 0.440917 3 H s 10 -0.260936 2 H s 12 0.260936 3 H s Vector 13 Occ=0.000000D+00 E= 2.721610D+00 MO Center= -2.3D-08, -1.7D-01, 3.9D-10, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.924234 1 O s 2 -1.629358 1 O s 8 0.406373 1 O py 11 -0.357028 2 H s 13 -0.357028 3 H s 10 -0.235704 2 H s 12 -0.235704 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.620366 0.000000 0.000000 0.020233 0.000000 2 H -0.000000 0.419127 1.558447 -0.000000 -0.010117 0.009431 3 H -0.000000 0.419127 -1.558447 -0.000000 -0.010117 -0.009431 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 6 neb: final energy -75.971997695739276 neb: running bead 7 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.788D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223872 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1193893 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9639450407 4.98D-03 2.69D-03 175.3 2 -75.9639464852 9.44D-06 4.18D-06 175.5 Total DFT energy = -75.963946485154 One electron energy = -122.364670446668 Coulomb energy = 45.036814172468 Exchange-Corr. energy = -7.553675715295 Nuclear repulsion energy = 8.917585504340 Numeric. integr. density = 9.999999138914 Total iterative time = 1.1s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.572091D-01 MO Center= -5.2D-08, -1.2D-01, 2.1D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.687787 1 O s 1 -0.228439 1 O s 2 0.218761 1 O s Vector 3 Occ=2.000000D+00 E=-5.220393D-01 MO Center= 2.1D-08, -1.2D-01, -4.8D-11, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.401011 1 O pz 9 0.332336 1 O pz 10 0.236297 2 H s 12 -0.236297 3 H s 11 0.188581 2 H s 13 -0.188581 3 H s Vector 4 Occ=2.000000D+00 E=-2.827216D-01 MO Center= 4.8D-07, -4.3D-01, 1.9D-10, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.527592 1 O py 4 0.463154 1 O py 6 -0.408207 1 O s Vector 5 Occ=2.000000D+00 E=-2.454916D-01 MO Center= -2.7D-07, -3.1D-01, 1.8D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.627138 1 O px 3 0.526573 1 O px Vector 6 Occ=0.000000D+00 E= 8.784339D-02 MO Center= -9.6D-08, 1.9D-01, -7.0D-10, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.021509 1 O s 11 -0.814192 2 H s 13 -0.814192 3 H s 8 0.391589 1 O py 4 0.224677 1 O py Vector 7 Occ=0.000000D+00 E= 1.943220D-01 MO Center= -3.1D-08, 1.7D-01, 7.3D-10, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.055879 2 H s 13 -1.055879 3 H s 9 -0.764009 1 O pz 5 -0.363750 1 O pz Vector 8 Occ=0.000000D+00 E= 8.895155D-01 MO Center= 1.8D-08, 2.2D-01, -1.2D-09, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.933193 2 H s 12 0.933193 3 H s 11 -0.599780 2 H s 13 -0.599780 3 H s 4 -0.179797 1 O py 8 -0.175176 1 O py Vector 9 Occ=0.000000D+00 E= 1.015987D+00 MO Center= -4.2D-09, 2.1D-02, 8.9D-10, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.959071 2 H s 12 -0.959071 3 H s 11 -0.728839 2 H s 13 0.728839 3 H s 5 -0.334780 1 O pz 9 -0.269045 1 O pz Vector 10 Occ=0.000000D+00 E= 1.449707D+00 MO Center= 1.3D-08, -3.1D-01, 1.8D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.026581 1 O px 7 -0.968424 1 O px Vector 11 Occ=0.000000D+00 E= 1.489627D+00 MO Center= 1.7D-07, -4.0D-01, 1.9D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.076723 1 O py 4 1.018118 1 O py 6 -0.174006 1 O s 10 0.171013 2 H s 12 0.171013 3 H s Vector 12 Occ=0.000000D+00 E= 1.723487D+00 MO Center= 7.4D-08, -4.2D-01, 2.0D-10, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.596451 1 O pz 5 -1.019979 1 O pz 11 -0.425858 2 H s 13 0.425858 3 H s 10 -0.359598 2 H s 12 0.359598 3 H s Vector 13 Occ=0.000000D+00 E= 2.713331D+00 MO Center= -2.4D-08, -1.8D-01, 1.7D-10, r^2= 7.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.918317 1 O s 2 -1.630518 1 O s 11 -0.376529 2 H s 13 -0.376529 3 H s 8 0.311011 1 O py 10 -0.185299 2 H s 12 -0.185299 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.582606 0.000000 0.000000 0.045102 -0.000000 2 H -0.000000 0.283404 1.643366 -0.000000 -0.022551 0.016638 3 H -0.000000 0.283404 -1.643366 -0.000000 -0.022551 -0.016638 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 7 neb: final energy -75.963946485154153 neb: running bead 8 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.868D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223872 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1193893 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9486450751 1.40D-02 7.04D-03 175.8 2 -75.9486669598 5.69D-05 3.62D-05 176.2 Total DFT energy = -75.948666959821 One electron energy = -122.731091012898 Coulomb energy = 45.276932364769 Exchange-Corr. energy = -7.568688036614 Nuclear repulsion energy = 9.074179724922 Numeric. integr. density = 9.999999805913 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.460023D-01 MO Center= -8.1D-08, -8.4D-02, 1.2D-10, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.685350 1 O s 1 -0.229477 1 O s 2 0.219760 1 O s Vector 3 Occ=2.000000D+00 E=-5.408326D-01 MO Center= 2.8D-08, -9.1D-02, -4.5D-11, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.399854 1 O pz 9 0.326065 1 O pz 10 0.238709 2 H s 12 -0.238709 3 H s 11 0.174371 2 H s 13 -0.174371 3 H s Vector 4 Occ=2.000000D+00 E=-2.553388D-01 MO Center= 8.4D-07, -3.5D-01, 9.0D-11, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.570493 1 O py 4 0.484205 1 O py 6 -0.331436 1 O s Vector 5 Occ=2.000000D+00 E=-2.373006D-01 MO Center= -5.4D-07, -2.3D-01, 7.9D-11, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.630394 1 O px 3 0.523115 1 O px Vector 6 Occ=0.000000D+00 E= 8.927067D-02 MO Center= -1.3D-07, 1.4D-01, -4.2D-10, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.088583 1 O s 11 -0.822147 2 H s 13 -0.822147 3 H s 8 0.307002 1 O py 4 0.176598 1 O py Vector 7 Occ=0.000000D+00 E= 2.084011D-01 MO Center= -5.1D-08, 1.4D-01, 4.6D-10, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.088717 2 H s 13 -1.088717 3 H s 9 -0.785090 1 O pz 5 -0.351486 1 O pz Vector 8 Occ=0.000000D+00 E= 8.389851D-01 MO Center= -1.7D-08, 1.8D-01, -4.5D-10, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.922895 2 H s 12 0.922895 3 H s 11 -0.615422 2 H s 13 -0.615422 3 H s 8 -0.161808 1 O py Vector 9 Occ=0.000000D+00 E= 1.107799D+00 MO Center= -8.4D-10, -4.9D-03, 2.8D-10, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.961540 2 H s 12 -0.961540 3 H s 11 -0.667514 2 H s 13 0.667514 3 H s 5 -0.445053 1 O pz 9 -0.259678 1 O pz Vector 10 Occ=0.000000D+00 E= 1.458330D+00 MO Center= 3.1D-08, -2.3D-01, 7.9D-11, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.028347 1 O px 7 -0.966308 1 O px Vector 11 Occ=0.000000D+00 E= 1.477140D+00 MO Center= 2.4D-07, -3.0D-01, 8.7D-11, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.027301 1 O py 8 -1.023914 1 O py 6 -0.160462 1 O s Vector 12 Occ=0.000000D+00 E= 1.807869D+00 MO Center= 1.2D-07, -3.6D-01, 7.1D-11, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.771986 1 O pz 5 -0.992931 1 O pz 10 -0.507887 2 H s 12 0.507887 3 H s 11 -0.427336 2 H s 13 0.427336 3 H s Vector 13 Occ=0.000000D+00 E= 2.714890D+00 MO Center= -1.9D-08, -1.5D-01, 9.5D-11, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.925401 1 O s 2 -1.632168 1 O s 11 -0.400840 2 H s 13 -0.400840 3 H s 8 0.209619 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.436507 0.000000 0.000000 0.065540 -0.000000 2 H -0.000000 0.197307 1.708223 -0.000000 -0.032770 0.011749 3 H -0.000000 0.197307 -1.708223 -0.000000 -0.032770 -0.011749 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 8 neb: final energy -75.948666959821182 neb: running bead 9 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.900D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223872 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1193893 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9318556065 4.76D-03 2.96D-03 176.7 2 -75.9318569199 7.77D-06 4.32D-06 177.0 Total DFT energy = -75.931856919878 One electron energy = -123.050157106380 Coulomb energy = 45.487464248505 Exchange-Corr. energy = -7.580330301177 Nuclear repulsion energy = 9.211166239173 Numeric. integr. density = 10.000001870658 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.333351D-01 MO Center= -7.3D-08, -4.1D-02, 3.5D-11, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.683668 1 O s 1 -0.230742 1 O s 2 0.220982 1 O s Vector 3 Occ=2.000000D+00 E=-5.544179D-01 MO Center= 3.9D-08, -5.4D-02, -1.3D-11, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.399642 1 O pz 9 0.324639 1 O pz 10 0.238469 2 H s 12 -0.238469 3 H s 11 0.162842 2 H s 13 -0.162842 3 H s Vector 4 Occ=2.000000D+00 E=-2.354073D-01 MO Center= 1.1D-06, -2.3D-01, 3.0D-11, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.610260 1 O py 4 0.504634 1 O py 6 -0.213540 1 O s Vector 5 Occ=2.000000D+00 E=-2.300629D-01 MO Center= -7.1D-07, -1.4D-01, 2.4D-11, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.633309 1 O px 3 0.520007 1 O px Vector 6 Occ=0.000000D+00 E= 9.079806D-02 MO Center= -1.3D-07, 9.2D-02, -1.4D-10, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.148286 1 O s 11 -0.824843 2 H s 13 -0.824843 3 H s 8 0.192987 1 O py 10 -0.167255 2 H s 12 -0.167255 3 H s Vector 7 Occ=0.000000D+00 E= 2.191637D-01 MO Center= -7.9D-08, 1.0D-01, 1.5D-10, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.116434 2 H s 13 -1.116434 3 H s 9 -0.801686 1 O pz 5 -0.339390 1 O pz Vector 8 Occ=0.000000D+00 E= 7.999175D-01 MO Center= -4.2D-07, 1.3D-01, -1.2D-10, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.909361 2 H s 12 0.909361 3 H s 11 -0.634688 2 H s 13 -0.634688 3 H s Vector 9 Occ=0.000000D+00 E= 1.195370D+00 MO Center= 1.3D-09, -5.5D-03, 6.8D-11, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.938873 2 H s 12 -0.938873 3 H s 11 -0.631991 2 H s 13 0.631991 3 H s 5 -0.561715 1 O pz 9 -0.187425 1 O pz Vector 10 Occ=0.000000D+00 E= 1.466031D+00 MO Center= 4.9D-07, -1.4D-01, 2.4D-11, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.029922 1 O px 7 -0.964400 1 O px Vector 11 Occ=0.000000D+00 E= 1.472268D+00 MO Center= 1.6D-07, -1.8D-01, 2.7D-11, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.030329 1 O py 8 -0.984671 1 O py Vector 12 Occ=0.000000D+00 E= 1.920895D+00 MO Center= 1.9D-07, -2.5D-01, 1.9D-11, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.968979 1 O pz 5 -0.948568 1 O pz 10 -0.680264 2 H s 12 0.680264 3 H s 11 -0.432120 2 H s 13 0.432120 3 H s Vector 13 Occ=0.000000D+00 E= 2.720512D+00 MO Center= 3.6D-08, -9.0D-02, 3.0D-11, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.930887 1 O s 2 -1.632406 1 O s 11 -0.419512 2 H s 13 -0.419512 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.260328 0.000000 0.000000 0.055980 -0.000000 2 H -0.000000 0.119311 1.751902 -0.000000 -0.027990 0.002911 3 H -0.000000 0.119311 -1.751902 -0.000000 -0.027990 -0.002911 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 9 neb: final energy -75.931856919878470 neb: running bead 10 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.893D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223859 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1193802 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9217793291 5.49D-03 3.39D-03 177.9 2 -75.9217815023 6.80D-06 3.06D-06 178.4 Total DFT energy = -75.921781502319 One electron energy = -123.218974073269 Coulomb energy = 45.598319266563 Exchange-Corr. energy = -7.585826608474 Nuclear repulsion energy = 9.284699912861 Numeric. integr. density = 10.000000798288 Total iterative time = 1.1s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.250900D-01 MO Center= -7.2D-08, -1.2D-02, 2.2D-12, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.683304 1 O s 1 -0.231689 1 O s 2 0.221943 1 O s Vector 3 Occ=2.000000D+00 E=-5.609964D-01 MO Center= 4.3D-08, -1.9D-02, 1.6D-10, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.399843 1 O pz 9 0.326006 1 O pz 10 0.237133 2 H s 12 -0.237133 3 H s 11 0.156351 2 H s 13 -0.156351 3 H s Vector 4 Occ=2.000000D+00 E=-2.269124D-01 MO Center= 1.3D-06, -8.3D-02, 1.2D-11, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.632111 1 O py 4 0.516500 1 O py Vector 5 Occ=2.000000D+00 E=-2.263862D-01 MO Center= -8.7D-07, -4.7D-02, 5.7D-12, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.634849 1 O px 3 0.518361 1 O px Vector 6 Occ=0.000000D+00 E= 9.215161D-02 MO Center= -1.3D-07, 3.3D-02, -4.6D-10, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.180594 1 O s 11 -0.824799 2 H s 13 -0.824799 3 H s 10 -0.177926 2 H s 12 -0.177926 3 H s Vector 7 Occ=0.000000D+00 E= 2.245603D-01 MO Center= -9.4D-08, 3.7D-02, 2.4D-10, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.130829 2 H s 13 -1.130829 3 H s 9 -0.810554 1 O pz 5 -0.332471 1 O pz Vector 8 Occ=0.000000D+00 E= 7.811749D-01 MO Center= -5.6D-07, 4.6D-02, -5.3D-11, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.900936 2 H s 12 0.900936 3 H s 11 -0.647245 2 H s 13 -0.647245 3 H s Vector 9 Occ=0.000000D+00 E= 1.243984D+00 MO Center= 1.6D-09, -1.8D-03, 8.6D-11, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.911399 2 H s 12 -0.911399 3 H s 5 -0.631841 1 O pz 11 -0.620425 2 H s 13 0.620425 3 H s Vector 10 Occ=0.000000D+00 E= 1.470005D+00 MO Center= 6.2D-07, -4.7D-02, 5.7D-12, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.030752 1 O px 7 -0.963387 1 O px Vector 11 Occ=0.000000D+00 E= 1.470711D+00 MO Center= 1.5D-07, -6.0D-02, 6.5D-12, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.030837 1 O py 8 -0.965712 1 O py Vector 12 Occ=0.000000D+00 E= 2.009874D+00 MO Center= 2.3D-07, -9.4D-02, 9.1D-12, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 2.098034 1 O pz 5 -0.914036 1 O pz 10 -0.793890 2 H s 12 0.793890 3 H s 11 -0.438450 2 H s 13 0.438450 3 H s Vector 13 Occ=0.000000D+00 E= 2.724634D+00 MO Center= 5.1D-08, -3.1D-02, 7.7D-12, r^2= 8.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.933935 1 O s 2 -1.632322 1 O s 11 -0.429162 2 H s 13 -0.429162 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.088549 0.000000 -0.000000 0.021890 0.000000 2 H -0.000000 0.040985 1.772534 0.000000 -0.010945 -0.003473 3 H -0.000000 0.040985 -1.772534 0.000000 -0.010945 0.003473 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.22 | ---------------------------------------- | WALL | 0.00 | 0.25 | ---------------------------------------- neb: finished bead 10 neb: final energy -75.921781502319035 neb: running bead 11 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.891D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223853 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1193772 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9217433297 5.50D-03 3.40D-03 179.8 2 -75.9217454921 6.75D-06 3.04D-06 180.2 Total DFT energy = -75.921745492062 One electron energy = -123.219621459670 Coulomb energy = 45.598727875526 Exchange-Corr. energy = -7.585847515986 Nuclear repulsion energy = 9.284995608069 Numeric. integr. density = 10.000000814775 Total iterative time = 1.1s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.250616D-01 MO Center= -7.8D-08, 1.2D-02, -6.9D-12, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.683302 1 O s 1 -0.231693 1 O s 2 0.221947 1 O s Vector 3 Occ=2.000000D+00 E=-5.610209D-01 MO Center= 4.3D-08, 1.8D-02, 2.1D-10, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.399845 1 O pz 9 0.326013 1 O pz 10 0.237127 2 H s 12 -0.237127 3 H s 11 0.156326 2 H s 13 -0.156326 3 H s Vector 4 Occ=2.000000D+00 E=-2.268872D-01 MO Center= 1.3D-06, 8.2D-02, 3.1D-11, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.632186 1 O py 4 0.516542 1 O py Vector 5 Occ=2.000000D+00 E=-2.263748D-01 MO Center= -9.1D-07, 4.6D-02, 1.1D-11, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.634854 1 O px 3 0.518355 1 O px Vector 6 Occ=0.000000D+00 E= 9.215954D-02 MO Center= -1.3D-07, -3.2D-02, -4.3D-10, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.180713 1 O s 11 -0.824801 2 H s 13 -0.824801 3 H s 10 -0.177961 2 H s 12 -0.177961 3 H s Vector 7 Occ=0.000000D+00 E= 2.245796D-01 MO Center= -9.3D-08, -3.6D-02, 2.4D-10, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.130884 2 H s 13 -1.130884 3 H s 9 -0.810585 1 O pz 5 -0.332445 1 O pz Vector 8 Occ=0.000000D+00 E= 7.811138D-01 MO Center= -5.1D-07, -4.5D-02, -1.5D-10, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.900907 2 H s 12 0.900907 3 H s 11 -0.647286 2 H s 13 -0.647286 3 H s Vector 9 Occ=0.000000D+00 E= 1.244161D+00 MO Center= 1.6D-09, 1.8D-03, 1.3D-10, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.911282 2 H s 12 -0.911282 3 H s 5 -0.632096 1 O pz 11 -0.620391 2 H s 13 0.620391 3 H s Vector 10 Occ=0.000000D+00 E= 1.470018D+00 MO Center= 5.5D-07, 4.6D-02, 1.1D-11, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.030755 1 O px 7 -0.963383 1 O px Vector 11 Occ=0.000000D+00 E= 1.470705D+00 MO Center= 1.7D-07, 5.9D-02, 3.7D-11, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.030838 1 O py 8 -0.965649 1 O py Vector 12 Occ=0.000000D+00 E= 2.010231D+00 MO Center= 2.3D-07, 9.3D-02, -1.2D-11, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 2.098529 1 O pz 5 -0.913898 1 O pz 10 -0.794318 2 H s 12 0.794318 3 H s 11 -0.438486 2 H s 13 0.438486 3 H s Vector 13 Occ=0.000000D+00 E= 2.724651D+00 MO Center= 4.7D-08, 3.1D-02, -1.5D-12, r^2= 8.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.933953 1 O s 2 -1.632323 1 O s 11 -0.429198 2 H s 13 -0.429198 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 0.087363 0.000000 -0.000000 -0.021616 0.000000 2 H -0.000000 -0.040495 1.772595 0.000000 0.010808 -0.003502 3 H -0.000000 -0.040495 -1.772595 0.000000 0.010808 0.003502 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.13 | ---------------------------------------- | WALL | 0.00 | 0.20 | ---------------------------------------- neb: finished bead 11 neb: final energy -75.921745492061746 neb: running bead 12 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.850D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223846 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1193741 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9317385775 3.75D-03 2.06D-03 181.6 2 -75.9317396279 9.40D-06 5.54D-06 181.9 Total DFT energy = -75.931739627909 One electron energy = -123.045661559195 Coulomb energy = 45.485850626322 Exchange-Corr. energy = -7.580119004490 Nuclear repulsion energy = 9.208190309455 Numeric. integr. density = 10.000001872694 Total iterative time = 1.0s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.330661D-01 MO Center= -9.2D-08, 4.1D-02, 6.5D-11, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.683747 1 O s 1 -0.230753 1 O s 2 0.220987 1 O s Vector 3 Occ=2.000000D+00 E=-5.542947D-01 MO Center= 2.7D-08, 5.4D-02, 3.4D-10, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.399557 1 O pz 9 0.324735 1 O pz 10 0.238388 2 H s 12 -0.238388 3 H s 11 0.162887 2 H s 13 -0.162887 3 H s Vector 4 Occ=2.000000D+00 E=-2.352286D-01 MO Center= 1.1D-06, 2.3D-01, 5.0D-11, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.610507 1 O py 4 0.504762 1 O py 6 0.212514 1 O s Vector 5 Occ=2.000000D+00 E=-2.299518D-01 MO Center= -8.0D-07, 1.4D-01, -1.6D-11, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.633325 1 O px 3 0.519989 1 O px Vector 6 Occ=0.000000D+00 E= 9.059474D-02 MO Center= -1.3D-07, -9.2D-02, 1.6D-09, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.148014 1 O s 11 -0.824482 2 H s 13 -0.824482 3 H s 8 -0.192039 1 O py 10 -0.167551 2 H s 12 -0.167551 3 H s Vector 7 Occ=0.000000D+00 E= 2.191299D-01 MO Center= -5.6D-08, -1.0D-01, -5.0D-10, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.116064 2 H s 13 -1.116064 3 H s 9 -0.801780 1 O pz 5 -0.339430 1 O pz Vector 8 Occ=0.000000D+00 E= 7.995645D-01 MO Center= -3.5D-08, -1.2D-01, -1.6D-09, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.909130 2 H s 12 0.909130 3 H s 11 -0.635344 2 H s 13 -0.635344 3 H s Vector 9 Occ=0.000000D+00 E= 1.195254D+00 MO Center= 8.6D-10, 5.4D-03, 7.0D-12, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.938389 2 H s 12 -0.938389 3 H s 11 -0.632185 2 H s 13 0.632185 3 H s 5 -0.562157 1 O pz 9 -0.186055 1 O pz Vector 10 Occ=0.000000D+00 E= 1.466118D+00 MO Center= 1.4D-08, 1.4D-01, -1.6D-11, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.029931 1 O px 7 -0.964389 1 O px Vector 11 Occ=0.000000D+00 E= 1.472290D+00 MO Center= 2.5D-07, 1.7D-01, -3.3D-11, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.030336 1 O py 8 -0.984429 1 O py Vector 12 Occ=0.000000D+00 E= 1.921986D+00 MO Center= 1.3D-07, 2.5D-01, 1.1D-10, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.969387 1 O pz 5 -0.948428 1 O pz 10 -0.681151 2 H s 12 0.681151 3 H s 11 -0.431545 2 H s 13 0.431545 3 H s Vector 13 Occ=0.000000D+00 E= 2.720362D+00 MO Center= -1.3D-08, 9.0D-02, -1.7D-10, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.930275 1 O s 2 -1.632298 1 O s 11 -0.419334 2 H s 13 -0.419334 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 0.258887 -0.000000 0.000000 -0.055631 0.000000 2 H -0.000000 -0.118761 1.752910 -0.000000 0.027816 0.003257 3 H -0.000000 -0.118761 -1.752910 -0.000000 0.027816 -0.003257 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 12 neb: final energy -75.931739627908996 neb: running bead 13 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.425D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223817 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 954837 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9484205232 1.40D-02 7.18D-03 182.9 2 -75.9484423802 5.65D-05 3.58D-05 183.2 Total DFT energy = -75.948442380204 One electron energy = -122.732898950786 Coulomb energy = 45.278656773104 Exchange-Corr. energy = -7.568744950448 Nuclear repulsion energy = 9.074544747927 Numeric. integr. density = 9.999999770986 Total iterative time = 0.9s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.457714D-01 MO Center= 1.8D-08, 8.3D-02, 9.1D-11, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.685360 1 O s 1 -0.229495 1 O s 2 0.219775 1 O s Vector 3 Occ=2.000000D+00 E=-5.409668D-01 MO Center= -1.9D-09, 9.1D-02, -5.2D-11, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.399814 1 O pz 9 0.326051 1 O pz 10 0.238691 2 H s 12 -0.238691 3 H s 11 0.174252 2 H s 13 -0.174252 3 H s Vector 4 Occ=2.000000D+00 E=-2.550034D-01 MO Center= -3.1D-08, 3.5D-01, 2.6D-11, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.571035 1 O py 4 0.484473 1 O py 6 0.330214 1 O s Vector 5 Occ=2.000000D+00 E=-2.371763D-01 MO Center= -2.9D-09, 2.3D-01, 3.5D-11, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.630432 1 O px 3 0.523074 1 O px Vector 6 Occ=0.000000D+00 E= 8.920222D-02 MO Center= 3.0D-09, -1.4D-01, -3.5D-10, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.089147 1 O s 11 -0.822059 2 H s 13 -0.822059 3 H s 8 -0.305763 1 O py 4 -0.175918 1 O py Vector 7 Occ=0.000000D+00 E= 2.085134D-01 MO Center= 3.4D-09, -1.4D-01, 4.3D-10, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.088877 2 H s 13 -1.088877 3 H s 9 -0.785322 1 O pz 5 -0.351370 1 O pz Vector 8 Occ=0.000000D+00 E= 8.383015D-01 MO Center= 6.3D-09, -1.8D-01, -3.6D-10, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.922651 2 H s 12 0.922651 3 H s 11 -0.615883 2 H s 13 -0.615883 3 H s 8 0.161170 1 O py Vector 9 Occ=0.000000D+00 E= 1.108802D+00 MO Center= 5.6D-11, 4.9D-03, 2.4D-10, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.961282 2 H s 12 -0.961282 3 H s 11 -0.667086 2 H s 13 0.667086 3 H s 5 -0.446547 1 O pz 9 -0.258649 1 O pz Vector 10 Occ=0.000000D+00 E= 1.458450D+00 MO Center= 5.5D-09, 2.3D-01, 3.5D-11, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.028368 1 O px 7 -0.966283 1 O px Vector 11 Occ=0.000000D+00 E= 1.477057D+00 MO Center= -1.8D-08, 2.9D-01, 3.3D-11, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.027367 1 O py 8 -1.023296 1 O py 6 0.159967 1 O s Vector 12 Occ=0.000000D+00 E= 1.809258D+00 MO Center= -7.9D-09, 3.6D-01, 8.1D-12, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.774214 1 O pz 5 -0.992469 1 O pz 10 -0.510063 2 H s 12 0.510063 3 H s 11 -0.427078 2 H s 13 0.427078 3 H s Vector 13 Occ=0.000000D+00 E= 2.714853D+00 MO Center= -2.3D-09, 1.5D-01, 6.2D-11, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.925194 1 O s 2 -1.632128 1 O s 11 -0.401001 2 H s 13 -0.401001 3 H s 8 -0.208316 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -0.000000 0.434377 0.000000 0.000000 -0.065537 -0.000000 2 H 0.000000 -0.196374 1.709237 -0.000000 0.032769 0.011803 3 H 0.000000 -0.196374 -1.709237 -0.000000 0.032769 -0.011803 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 13 neb: final energy -75.948442380203574 neb: running bead 14 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.645D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 179019 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 954614 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9637102287 5.11D-03 2.77D-03 183.7 2 -75.9637117508 9.55D-06 4.30D-06 184.0 Total DFT energy = -75.963711750757 One electron energy = -122.369400854471 Coulomb energy = 45.040227444258 Exchange-Corr. energy = -7.553877904001 Nuclear repulsion energy = 8.919339563457 Numeric. integr. density = 9.999999251240 Total iterative time = 0.7s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.569786D-01 MO Center= 3.1D-08, 1.2D-01, 2.9D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.687775 1 O s 1 -0.228460 1 O s 2 0.218781 1 O s Vector 3 Occ=2.000000D+00 E=-5.223736D-01 MO Center= -1.1D-08, 1.2D-01, -1.2D-10, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.400960 1 O pz 9 0.332206 1 O pz 10 0.236341 2 H s 12 -0.236341 3 H s 11 0.188329 2 H s 13 -0.188329 3 H s Vector 4 Occ=2.000000D+00 E=-2.821799D-01 MO Center= -2.4D-07, 4.3D-01, 1.4D-10, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.528339 1 O py 4 0.463514 1 O py 6 0.407107 1 O s Vector 5 Occ=2.000000D+00 E=-2.453362D-01 MO Center= 1.4D-07, 3.1D-01, 1.7D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.627193 1 O px 3 0.526515 1 O px Vector 6 Occ=0.000000D+00 E= 8.782524D-02 MO Center= 4.4D-08, -1.9D-01, -6.9D-10, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.022538 1 O s 11 -0.814295 2 H s 13 -0.814295 3 H s 8 -0.390298 1 O py 4 -0.223969 1 O py Vector 7 Occ=0.000000D+00 E= 1.945582D-01 MO Center= 1.6D-08, -1.7D-01, 8.1D-10, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.056291 2 H s 13 -1.056291 3 H s 9 -0.764410 1 O pz 5 -0.363577 1 O pz Vector 8 Occ=0.000000D+00 E= 8.884645D-01 MO Center= -1.7D-08, -2.1D-01, -2.7D-09, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.933016 2 H s 12 0.933016 3 H s 11 -0.600147 2 H s 13 -0.600147 3 H s 4 0.178273 1 O py 8 0.175134 1 O py Vector 9 Occ=0.000000D+00 E= 1.017478D+00 MO Center= 2.1D-09, -2.0D-02, 2.3D-09, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.959208 2 H s 12 -0.959207 3 H s 11 -0.727687 2 H s 13 0.727687 3 H s 5 -0.336614 1 O pz 9 -0.269034 1 O pz Vector 10 Occ=0.000000D+00 E= 1.449863D+00 MO Center= 4.0D-10, 3.1D-01, 1.7D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.026611 1 O px 7 -0.968388 1 O px Vector 11 Occ=0.000000D+00 E= 1.489315D+00 MO Center= -9.0D-08, 4.0D-01, 1.5D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.075652 1 O py 4 1.018366 1 O py 6 0.173944 1 O s 10 -0.169424 2 H s 12 -0.169424 3 H s Vector 12 Occ=0.000000D+00 E= 1.724806D+00 MO Center= -3.8D-08, 4.2D-01, 1.8D-10, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.599160 1 O pz 5 -1.019640 1 O pz 11 -0.425644 2 H s 13 0.425644 3 H s 10 -0.362012 2 H s 12 0.362012 3 H s Vector 13 Occ=0.000000D+00 E= 2.713233D+00 MO Center= 1.2D-08, 1.8D-01, 1.9D-10, r^2= 7.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.918256 1 O s 2 -1.630534 1 O s 11 -0.376940 2 H s 13 -0.376940 3 H s 8 -0.309025 1 O py 10 -0.184307 2 H s 12 -0.184307 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -0.000000 0.580613 0.000000 -0.000000 -0.045596 0.000000 2 H 0.000000 -0.281398 1.644967 0.000000 0.022798 0.016703 3 H 0.000000 -0.281398 -1.644967 0.000000 0.022798 -0.016703 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 14 neb: final energy -75.963711750757085 neb: running bead 15 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.569D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 178975 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 954391 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9718772001 1.55D-02 6.99D-03 184.6 2 -75.9719008424 5.21D-05 3.87D-05 184.8 Total DFT energy = -75.971900842413 One electron energy = -122.197312851926 Coulomb energy = 44.908656234510 Exchange-Corr. energy = -7.546125639145 Nuclear repulsion energy = 8.862881414147 Numeric. integr. density = 9.999998934558 Total iterative time = 0.7s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.677763D-01 MO Center= -2.3D-08, 1.2D-01, 3.7D-10, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.687187 1 O s 1 -0.227378 1 O s 2 0.217733 1 O s Vector 3 Occ=2.000000D+00 E=-5.064434D-01 MO Center= 7.9D-09, 1.1D-01, 3.0D-12, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.404027 1 O pz 9 0.339095 1 O pz 10 0.233998 2 H s 12 -0.233998 3 H s 11 0.200404 2 H s 13 -0.200404 3 H s Vector 4 Occ=2.000000D+00 E=-3.074094D-01 MO Center= 1.4D-07, 4.3D-01, 4.4D-10, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.495749 1 O py 6 0.450193 1 O s 4 0.447896 1 O py Vector 5 Occ=2.000000D+00 E=-2.521675D-01 MO Center= -6.9D-08, 3.3D-01, 3.9D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.624906 1 O px 3 0.528936 1 O px Vector 6 Occ=0.000000D+00 E= 8.849722D-02 MO Center= -2.6D-08, -2.6D-01, -1.2D-09, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.979273 1 O s 11 -0.808377 2 H s 13 -0.808377 3 H s 8 -0.441973 1 O py 4 -0.251816 1 O py Vector 7 Occ=0.000000D+00 E= 1.843143D-01 MO Center= -9.8D-09, -2.1D-01, 1.1D-09, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.043472 2 H s 13 -1.043472 3 H s 9 -0.745515 1 O pz 5 -0.369848 1 O pz Vector 8 Occ=0.000000D+00 E= 9.387064D-01 MO Center= 1.4D-08, -2.6D-01, -1.3D-08, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.938617 2 H s 12 0.938617 3 H s 11 -0.584295 2 H s 13 -0.584295 3 H s 4 0.254379 1 O py 8 0.167016 1 O py Vector 9 Occ=0.000000D+00 E= 9.544293D-01 MO Center= -2.7D-09, -8.6D-02, 1.2D-08, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.949451 2 H s 12 -0.949451 3 H s 11 -0.782921 2 H s 13 0.782921 3 H s 9 -0.261088 1 O pz 5 -0.259742 1 O pz Vector 10 Occ=0.000000D+00 E= 1.443122D+00 MO Center= 6.2D-10, 3.3D-01, 3.9D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.025365 1 O px 7 -0.969866 1 O px Vector 11 Occ=0.000000D+00 E= 1.507631D+00 MO Center= 6.2D-08, 4.6D-01, 4.0D-10, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.127646 1 O py 4 -1.002872 1 O py 10 0.249715 2 H s 12 0.249715 3 H s 6 -0.170054 1 O s Vector 12 Occ=0.000000D+00 E= 1.673157D+00 MO Center= 2.5D-08, 4.1D-01, 4.8D-10, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.489988 1 O pz 5 -1.030839 1 O pz 11 -0.440627 2 H s 13 0.440627 3 H s 10 -0.262550 2 H s 12 0.262550 3 H s Vector 13 Occ=0.000000D+00 E= 2.721423D+00 MO Center= -1.0D-08, 1.7D-01, 3.2D-10, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.924163 1 O s 2 -1.629408 1 O s 8 -0.404528 1 O py 11 -0.357441 2 H s 13 -0.357441 3 H s 10 -0.234685 2 H s 12 -0.234685 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 0.621320 0.000000 -0.000000 -0.020750 -0.000000 2 H -0.000000 -0.415043 1.560165 0.000000 0.010375 0.009608 3 H -0.000000 -0.415043 -1.560165 0.000000 0.010375 -0.009608 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 15 neb: final energy -75.971900842413490 neb: running bead 16 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.755D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 149103 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 954087 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9739528607 1.64D-03 7.17D-04 185.6 2 -75.9739531123 4.71D-05 2.00D-05 185.8 Total DFT energy = -75.973953112282 One electron energy = -122.087252837536 Coulomb energy = 44.825011853234 Exchange-Corr. energy = -7.540656796085 Nuclear repulsion energy = 8.828944668104 Numeric. integr. density = 10.000001672067 Total iterative time = 0.8s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.749956D-01 MO Center= -3.5D-08, 9.3D-02, 4.2D-10, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.685753 1 O s 1 -0.226456 1 O s 2 0.216857 1 O s Vector 3 Occ=2.000000D+00 E=-4.933356D-01 MO Center= 1.7D-08, 7.4D-02, 7.9D-11, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.406847 1 O pz 9 0.345663 1 O pz 10 0.231289 2 H s 12 -0.231289 3 H s 11 0.210752 2 H s 13 -0.210752 3 H s Vector 4 Occ=2.000000D+00 E=-3.255113D-01 MO Center= 2.8D-07, 4.1D-01, 7.6D-10, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.474551 1 O s 8 0.473885 1 O py 4 0.437360 1 O py Vector 5 Occ=2.000000D+00 E=-2.565071D-01 MO Center= -1.4D-07, 3.2D-01, 6.1D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623474 1 O px 3 0.530448 1 O px Vector 6 Occ=0.000000D+00 E= 8.719594D-02 MO Center= -7.0D-08, -3.4D-01, -2.7D-09, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.948462 1 O s 11 -0.799964 2 H s 13 -0.799964 3 H s 8 -0.471898 1 O py 4 -0.268164 1 O py Vector 7 Occ=0.000000D+00 E= 1.769602D-01 MO Center= -1.8D-08, -2.6D-01, 2.5D-09, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.039311 2 H s 13 -1.039311 3 H s 9 -0.730798 1 O pz 5 -0.372775 1 O pz Vector 8 Occ=0.000000D+00 E= 9.156595D-01 MO Center= -7.8D-09, -1.6D-01, 2.8D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.938586 2 H s 12 -0.938586 3 H s 11 -0.828166 2 H s 13 0.828166 3 H s 9 -0.240522 1 O pz 5 -0.214400 1 O pz Vector 9 Occ=0.000000D+00 E= 9.719437D-01 MO Center= 3.6D-08, -3.1D-01, -3.7D-09, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.936755 2 H s 12 0.936755 3 H s 11 -0.577704 2 H s 13 -0.577704 3 H s 4 0.314078 1 O py Vector 10 Occ=0.000000D+00 E= 1.438861D+00 MO Center= 1.3D-08, 3.2D-01, 6.1D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024584 1 O px 7 -0.970787 1 O px Vector 11 Occ=0.000000D+00 E= 1.526208D+00 MO Center= 1.3D-07, 4.8D-01, 7.8D-10, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.165876 1 O py 4 -0.986040 1 O py 10 0.314326 2 H s 12 0.314326 3 H s 6 -0.156549 1 O s Vector 12 Occ=0.000000D+00 E= 1.646260D+00 MO Center= 4.9D-08, 3.8D-01, 6.4D-10, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.427314 1 O pz 5 -1.034406 1 O pz 11 -0.452801 2 H s 13 0.452801 3 H s 10 -0.206537 2 H s 12 0.206537 3 H s Vector 13 Occ=0.000000D+00 E= 2.729251D+00 MO Center= -2.8D-08, 1.3D-01, 4.5D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.926095 1 O s 2 -1.626763 1 O s 8 -0.476184 1 O py 11 -0.340614 2 H s 13 -0.340614 3 H s 10 -0.275233 2 H s 12 -0.275233 3 H s 4 0.153721 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 0.600880 0.000000 0.000000 -0.000979 -0.000000 2 H -0.000000 -0.551356 1.490327 -0.000000 0.000489 0.001250 3 H -0.000000 -0.551356 -1.490327 -0.000000 0.000489 -0.001250 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 16 neb: final energy -75.973953112281819 neb: running bead 17 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.593D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 178878 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 953864 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9739638116 4.56D-04 2.26D-04 186.3 Total DFT energy = -75.973963811598 One electron energy = -122.091392259058 Coulomb energy = 44.825536430093 Exchange-Corr. energy = -7.540790695359 Nuclear repulsion energy = 8.832682712726 Numeric. integr. density = 10.000001603952 Total iterative time = 0.4s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.756011D-01 MO Center= -5.2D-10, 2.5D-02, 6.0D-10, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.685515 1 O s 1 -0.226388 1 O s 2 0.216790 1 O s Vector 3 Occ=2.000000D+00 E=-4.929018D-01 MO Center= 9.3D-09, 5.8D-03, 9.8D-12, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.407053 1 O pz 9 0.345929 1 O pz 10 0.231212 2 H s 12 -0.231212 3 H s 11 0.211189 2 H s 13 -0.211189 3 H s Vector 4 Occ=2.000000D+00 E=-3.263976D-01 MO Center= 4.2D-08, 3.4D-01, 7.1D-10, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.475801 1 O s 8 0.472860 1 O py 4 0.436896 1 O py Vector 5 Occ=2.000000D+00 E=-2.567583D-01 MO Center= 1.2D-08, 2.5D-01, 6.9D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623423 1 O px 3 0.530502 1 O px Vector 6 Occ=0.000000D+00 E= 8.728702D-02 MO Center= 9.9D-09, -4.1D-01, -1.9D-09, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.947823 1 O s 11 -0.799891 2 H s 13 -0.799891 3 H s 8 -0.473083 1 O py 4 -0.268724 1 O py Vector 7 Occ=0.000000D+00 E= 1.768555D-01 MO Center= -1.0D-08, -3.3D-01, 1.8D-09, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.040257 2 H s 13 -1.040257 3 H s 9 -0.730245 1 O pz 5 -0.372767 1 O pz Vector 8 Occ=0.000000D+00 E= 9.141754D-01 MO Center= -4.3D-09, -2.3D-01, -5.4D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.938259 2 H s 12 -0.938259 3 H s 11 -0.829713 2 H s 13 0.829713 3 H s 9 -0.240820 1 O pz 5 -0.212335 1 O pz Vector 9 Occ=0.000000D+00 E= 9.739772D-01 MO Center= -1.0D-08, -3.8D-01, 4.5D-09, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.936876 2 H s 12 0.936876 3 H s 11 -0.576897 2 H s 13 -0.576897 3 H s 4 0.317142 1 O py Vector 10 Occ=0.000000D+00 E= 1.438644D+00 MO Center= 4.7D-09, 2.5D-01, 6.9D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024556 1 O px 7 -0.970820 1 O px Vector 11 Occ=0.000000D+00 E= 1.527051D+00 MO Center= 1.5D-08, 4.1D-01, 6.6D-10, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.167973 1 O py 4 -0.985083 1 O py 10 0.317542 2 H s 12 0.317542 3 H s 6 -0.156476 1 O s Vector 12 Occ=0.000000D+00 E= 1.645088D+00 MO Center= 2.7D-08, 3.2D-01, 8.9D-10, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.425022 1 O pz 5 -1.034562 1 O pz 11 -0.454422 2 H s 13 0.454422 3 H s 10 -0.203765 2 H s 12 0.203765 3 H s Vector 13 Occ=0.000000D+00 E= 2.730000D+00 MO Center= 3.1D-08, 6.5D-02, 5.2D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.927264 1 O s 2 -1.626798 1 O s 8 -0.479988 1 O py 11 -0.340119 2 H s 13 -0.340119 3 H s 10 -0.277474 2 H s 12 -0.277474 3 H s 4 0.154855 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 0.473656 0.000000 -0.000000 -0.000632 0.000000 2 H -0.000000 -0.683256 1.485929 0.000000 0.000316 0.000360 3 H -0.000000 -0.683256 -1.485929 0.000000 0.000316 -0.000360 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 17 neb: final energy -75.973963811598367 neb: running bead 18 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.579D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 178842 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 953702 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9739606979 1.85D-03 8.80D-04 186.8 2 -75.9739609459 5.59D-06 2.90D-06 187.1 Total DFT energy = -75.973960945857 One electron energy = -122.109641128104 Coulomb energy = 44.833093311559 Exchange-Corr. energy = -7.541569526047 Nuclear repulsion energy = 8.844156396735 Numeric. integr. density = 10.000001498319 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.765979D-01 MO Center= -2.1D-08, -4.3D-02, 5.5D-10, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.684951 1 O s 1 -0.226263 1 O s 2 0.216676 1 O s Vector 3 Occ=2.000000D+00 E=-4.925662D-01 MO Center= 8.2D-09, -6.1D-02, -3.2D-10, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.407447 1 O pz 9 0.346098 1 O pz 10 0.231341 2 H s 12 -0.231341 3 H s 11 0.211460 2 H s 13 -0.211460 3 H s Vector 4 Occ=2.000000D+00 E=-3.274264D-01 MO Center= 1.3D-07, 2.8D-01, 5.6D-10, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.477327 1 O s 8 0.471809 1 O py 4 0.436432 1 O py Vector 5 Occ=2.000000D+00 E=-2.570238D-01 MO Center= -6.1D-08, 1.8D-01, 6.6D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623404 1 O px 3 0.530522 1 O px Vector 6 Occ=0.000000D+00 E= 8.768224D-02 MO Center= -2.6D-08, -4.8D-01, -1.5D-09, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.948310 1 O s 11 -0.800396 2 H s 13 -0.800396 3 H s 8 -0.474253 1 O py 4 -0.269042 1 O py Vector 7 Occ=0.000000D+00 E= 1.770834D-01 MO Center= -8.9D-09, -4.0D-01, 2.0D-09, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.042836 2 H s 13 -1.042836 3 H s 9 -0.729779 1 O pz 5 -0.372545 1 O pz Vector 8 Occ=0.000000D+00 E= 9.126097D-01 MO Center= -3.8D-09, -3.0D-01, 4.0D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.938105 2 H s 12 -0.938105 3 H s 11 -0.830721 2 H s 13 0.830721 3 H s 9 -0.243190 1 O pz 5 -0.209698 1 O pz Vector 9 Occ=0.000000D+00 E= 9.773159D-01 MO Center= 1.8D-08, -4.5D-01, -5.1D-09, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.937496 2 H s 12 0.937496 3 H s 11 -0.575091 2 H s 13 -0.575091 3 H s 4 0.321154 1 O py Vector 10 Occ=0.000000D+00 E= 1.438451D+00 MO Center= 3.1D-09, 1.8D-01, 6.6D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024546 1 O px 7 -0.970832 1 O px Vector 11 Occ=0.000000D+00 E= 1.528048D+00 MO Center= 6.1D-08, 3.5D-01, 8.8D-10, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.170987 1 O py 4 -0.983854 1 O py 10 0.321673 2 H s 12 0.321673 3 H s 6 -0.157463 1 O s Vector 12 Occ=0.000000D+00 E= 1.643676D+00 MO Center= 2.4D-08, 2.5D-01, 6.8D-10, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.422682 1 O pz 5 -1.034806 1 O pz 11 -0.457744 2 H s 13 0.457744 3 H s 10 -0.199782 2 H s 12 0.199782 3 H s Vector 13 Occ=0.000000D+00 E= 2.731532D+00 MO Center= -1.3D-08, -3.2D-03, 4.6D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.930231 1 O s 2 -1.627111 1 O s 8 -0.485229 1 O py 11 -0.339963 2 H s 13 -0.339963 3 H s 10 -0.280614 2 H s 12 -0.280614 3 H s 4 0.156127 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 0.348013 0.000000 0.000000 -0.000650 -0.000000 2 H -0.000000 -0.813864 1.479249 -0.000000 0.000325 -0.001253 3 H -0.000000 -0.813864 -1.479249 -0.000000 0.000325 0.001253 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 18 neb: final energy -75.973960945857471 neb: running bead 19 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.915D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 178814 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 953520 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9737588236 1.95D-02 9.41D-03 187.9 2 -75.9737878523 6.35D-05 3.35D-05 188.2 Total DFT energy = -75.973787852323 One electron energy = -122.259087739859 Coulomb energy = 44.906860991372 Exchange-Corr. energy = -7.548226043482 Nuclear repulsion energy = 8.926664939646 Numeric. integr. density = 10.000001344457 Total iterative time = 1.0s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.803198D-01 MO Center= -6.8D-08, -1.2D-01, 2.5D-10, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.682328 1 O s 1 -0.225898 1 O s 2 0.216333 1 O s Vector 3 Occ=2.000000D+00 E=-4.958132D-01 MO Center= 3.4D-08, -1.3D-01, 1.2D-10, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.408579 1 O pz 9 0.344453 1 O pz 10 0.233131 2 H s 12 -0.233131 3 H s 11 0.209229 2 H s 13 -0.209229 3 H s Vector 4 Occ=2.000000D+00 E=-3.272679D-01 MO Center= 5.5D-07, 2.1D-01, 4.8D-10, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.478725 1 O s 8 0.472883 1 O py 4 0.437338 1 O py Vector 5 Occ=2.000000D+00 E=-2.573587D-01 MO Center= -2.6D-07, 1.1D-01, 3.6D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623734 1 O px 3 0.530173 1 O px Vector 6 Occ=0.000000D+00 E= 9.089226D-02 MO Center= -1.4D-07, -5.5D-01, -1.5D-09, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.962421 1 O s 11 -0.807289 2 H s 13 -0.807289 3 H s 8 -0.471460 1 O py 4 -0.265593 1 O py Vector 7 Occ=0.000000D+00 E= 1.810553D-01 MO Center= -3.8D-08, -4.8D-01, 1.3D-09, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.058966 2 H s 13 -1.058966 3 H s 9 -0.732538 1 O pz 5 -0.370507 1 O pz Vector 8 Occ=0.000000D+00 E= 9.160201D-01 MO Center= -1.3D-08, -3.6D-01, 1.2D-10, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.941603 2 H s 12 -0.941603 3 H s 11 -0.818901 2 H s 13 0.818901 3 H s 9 -0.267522 1 O pz 5 -0.208458 1 O pz Vector 9 Occ=0.000000D+00 E= 9.868612D-01 MO Center= 4.0D-08, -5.1D-01, -6.3D-10, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.943261 2 H s 12 0.943261 3 H s 11 -0.565543 2 H s 13 -0.565543 3 H s 4 0.323622 1 O py 8 0.160351 1 O py Vector 10 Occ=0.000000D+00 E= 1.438556D+00 MO Center= 5.6D-08, 1.1D-01, 3.6D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024726 1 O px 7 -0.970620 1 O px Vector 11 Occ=0.000000D+00 E= 1.526122D+00 MO Center= 2.3D-07, 2.7D-01, 3.5D-10, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.175664 1 O py 4 -0.983443 1 O py 10 0.322630 2 H s 12 0.322630 3 H s 6 -0.170467 1 O s Vector 12 Occ=0.000000D+00 E= 1.643337D+00 MO Center= 9.7D-08, 1.7D-01, 4.8D-10, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.428873 1 O pz 5 -1.035598 1 O pz 11 -0.473614 2 H s 13 0.473614 3 H s 10 -0.193440 2 H s 12 0.193440 3 H s Vector 13 Occ=0.000000D+00 E= 2.737667D+00 MO Center= -3.9D-08, -7.5D-02, 2.6D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.948665 1 O s 2 -1.630416 1 O s 8 -0.490572 1 O py 11 -0.345907 2 H s 13 -0.345907 3 H s 10 -0.284345 2 H s 12 -0.284345 3 H s 4 0.154258 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 0.211215 0.000000 0.000000 -0.008840 -0.000000 2 H -0.000000 -0.939782 1.465679 -0.000000 0.004420 -0.007809 3 H -0.000000 -0.939782 -1.465679 -0.000000 0.004420 0.007809 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 19 neb: final energy -75.973787852322857 neb: sum0,sum0_old= 3.4909691122608092E-003 5.1299006643330050E-003 2 T 0.50000000000000000 neb: Path Energy # 2 ---------------------------- neb: 1 -75.970000166349976 neb: 2 -75.973777216392577 neb: 3 -75.973959278665305 neb: 4 -75.973965159728962 neb: 5 -75.973951249541329 neb: 6 -75.971997695739276 neb: 7 -75.963946485154153 neb: 8 -75.948666959821182 neb: 9 -75.931856919878470 neb: 10 -75.921781502319035 neb: 11 -75.921745492061746 neb: 12 -75.931739627908996 neb: 13 -75.948442380203574 neb: 14 -75.963711750757085 neb: 15 -75.971900842413490 neb: 16 -75.973953112281819 neb: 17 -75.973963811598367 neb: 18 -75.973960945857471 neb: 19 -75.973787852322857 neb: 20 -75.970000163960066 XYZ FILE for bead_list:bead_list ------------------------------------------ 3 energy= -75.970000166349976 O 0.000000 -0.022939 0.000000 H 0.000000 0.550469 0.754065 H 0.000000 0.550469 -0.754065 3 energy= -75.973777216392577 O 0.000000 -0.110593 0.000000 H -0.000000 0.498631 0.775169 H -0.000000 0.498631 -0.775169 3 energy= -75.973959278665305 O 0.000000 -0.183354 0.000000 H -0.000000 0.432433 0.782275 H -0.000000 0.432433 -0.782275 3 energy= -75.973965159728962 O 0.000000 -0.248959 0.000000 H -0.000000 0.364090 0.785708 H -0.000000 0.364090 -0.785708 3 energy= -75.973951249541329 O 0.000000 -0.315115 0.000000 H -0.000000 0.294065 0.788792 H -0.000000 0.294065 -0.788792 3 energy= -75.971997695739276 O 0.000000 -0.328283 0.000000 H -0.000000 0.221792 0.824694 H -0.000000 0.221792 -0.824694 3 energy= -75.963946485154153 O 0.000000 -0.308302 0.000000 H -0.000000 0.149971 0.869631 H -0.000000 0.149971 -0.869631 3 energy= -75.948666959821182 O 0.000000 -0.230989 0.000000 H -0.000000 0.104410 0.903952 H -0.000000 0.104410 -0.903952 3 energy= -75.931856919878470 O 0.000000 -0.137760 0.000000 H -0.000000 0.063137 0.927066 H -0.000000 0.063137 -0.927066 3 energy= -75.921781502319035 O 0.000000 -0.046858 0.000000 H -0.000000 0.021688 0.937984 H -0.000000 0.021688 -0.937984 3 energy= -75.921745492061746 O 0.000000 0.046231 0.000000 H -0.000000 -0.021429 0.938017 H -0.000000 -0.021429 -0.938017 3 energy= -75.931739627908996 O 0.000000 0.136997 -0.000000 H -0.000000 -0.062846 0.927600 H -0.000000 -0.062846 -0.927600 3 energy= -75.948442380203574 O -0.000000 0.229862 0.000000 H 0.000000 -0.103917 0.904489 H 0.000000 -0.103917 -0.904489 3 energy= -75.963711750757085 O -0.000000 0.307247 0.000000 H 0.000000 -0.148909 0.870479 H 0.000000 -0.148909 -0.870479 3 energy= -75.971900842413490 O 0.000000 0.328788 0.000000 H -0.000000 -0.219631 0.825604 H -0.000000 -0.219631 -0.825604 3 energy= -75.973953112281819 O 0.000000 0.317972 0.000000 H -0.000000 -0.291765 0.788647 H -0.000000 -0.291765 -0.788647 3 energy= -75.973963811598367 O 0.000000 0.250648 0.000000 H -0.000000 -0.361563 0.786319 H -0.000000 -0.361563 -0.786319 3 energy= -75.973960945857471 O 0.000000 0.184160 0.000000 H -0.000000 -0.430678 0.782784 H -0.000000 -0.430678 -0.782784 3 energy= -75.973787852322857 O 0.000000 0.111770 0.000000 H -0.000000 -0.497311 0.775604 H -0.000000 -0.497311 -0.775604 3 energy= -75.970000163960066 O 0.000000 0.022939 0.000000 H 0.000000 -0.550469 0.754065 H 0.000000 -0.550469 -0.754065 neb: imax,Gmax= 56 2.4793622595054091E-002 NEB Method algorithm = 0 maxiter = 30 nbeads = 20 nhist = 5 natoms = 3 stepsize = 0.100E+01 trust = 0.100E+00 kbeads = 0.100E+01 Gmax tolerance = 0.450E-02 Grms tolerance = 0.300E-02 Xmax tolerance = 0.540E-02 Xrms tolerance = 0.360E-02 Step Intrinsic E Mid-Point E Minimum E Maximum E Gmax Grms Xrms Xmax Walltime ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- -------- @neb 2 -75.960339 -75.921782 -75.973965 -75.921745 0.24794 0.00328 0.00199 0.12148 5023.2 ok ok neb: iteration # 3 1 neb: using fixed point neb: ||,= 2.9542211800493243E-003 3.4909691122608092E-003 neb: running internal beads neb: running bead 2 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.587D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 178751 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1191482 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9738918811 2.27D-02 1.09D-02 189.0 2 -75.9739305181 8.00D-05 5.39D-05 189.2 Total DFT energy = -75.973930518084 One electron energy = -122.146288705225 Coulomb energy = 44.849978290560 Exchange-Corr. energy = -7.543165250645 Nuclear repulsion energy = 8.865545147227 Numeric. integr. density = 10.000001391150 Total iterative time = 0.6s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.779357D-01 MO Center= -2.2D-08, 1.1D-01, 3.4D-10, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.684138 1 O s 1 -0.226115 1 O s 2 0.216536 1 O s Vector 3 Occ=2.000000D+00 E=-4.928538D-01 MO Center= 8.8D-09, 1.3D-01, 1.5D-11, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.407888 1 O pz 9 0.345956 1 O pz 10 0.231697 2 H s 12 -0.231697 3 H s 11 0.211358 2 H s 13 -0.211358 3 H s Vector 4 Occ=2.000000D+00 E=-3.281682D-01 MO Center= 1.4D-07, -2.1D-01, 4.3D-10, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 -0.478700 1 O s 8 0.471172 1 O py 4 0.436241 1 O py Vector 5 Occ=2.000000D+00 E=-2.572958D-01 MO Center= -6.7D-08, -1.1D-01, 4.1D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623439 1 O px 3 0.530485 1 O px Vector 6 Occ=0.000000D+00 E= 8.846326D-02 MO Center= -2.8D-08, 5.5D-01, -9.6D-10, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.950872 1 O s 11 -0.801836 2 H s 13 -0.801836 3 H s 8 0.474665 1 O py 4 0.268745 1 O py Vector 7 Occ=0.000000D+00 E= 1.778783D-01 MO Center= -9.5D-09, 4.7D-01, 8.5D-10, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.047267 2 H s 13 -1.047267 3 H s 9 -0.729901 1 O pz 5 -0.372087 1 O pz Vector 8 Occ=0.000000D+00 E= 9.120122D-01 MO Center= -3.9D-09, 3.7D-01, -2.4D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.938535 2 H s 12 -0.938535 3 H s 11 -0.829609 2 H s 13 0.829609 3 H s 9 -0.248681 1 O pz 5 -0.207620 1 O pz Vector 9 Occ=0.000000D+00 E= 9.812230D-01 MO Center= 2.0D-08, 5.2D-01, 1.9D-09, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.938832 2 H s 12 0.938832 3 H s 11 -0.572308 2 H s 13 -0.572308 3 H s 4 -0.324482 1 O py Vector 10 Occ=0.000000D+00 E= 1.438303D+00 MO Center= 3.1D-09, -1.1D-01, 4.1D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024565 1 O px 7 -0.970809 1 O px Vector 11 Occ=0.000000D+00 E= 1.528435D+00 MO Center= 6.5D-08, -2.8D-01, 4.0D-10, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.173937 1 O py 4 -0.982870 1 O py 10 -0.324842 2 H s 12 -0.324842 3 H s 6 0.160233 1 O s Vector 12 Occ=0.000000D+00 E= 1.642609D+00 MO Center= 2.5D-08, -1.8D-01, 5.3D-10, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.422009 1 O pz 5 -1.035102 1 O pz 11 -0.462659 2 H s 13 0.462659 3 H s 10 -0.195953 2 H s 12 0.195953 3 H s Vector 13 Occ=0.000000D+00 E= 2.733597D+00 MO Center= -1.4D-08, 7.4D-02, 2.9D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.935310 1 O s 2 -1.627863 1 O s 8 0.489884 1 O py 11 -0.340791 2 H s 13 -0.340791 3 H s 10 -0.283496 2 H s 12 -0.283496 3 H s 4 -0.156744 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.215226 0.000000 0.000000 0.002033 -0.000000 2 H -0.000000 0.948443 1.472279 -0.000000 -0.001017 -0.003461 3 H -0.000000 0.948443 -1.472279 -0.000000 -0.001017 0.003461 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.03 | ---------------------------------------- | WALL | 0.00 | 0.03 | ---------------------------------------- neb: finished bead 2 neb: final energy -75.973930518083932 neb: running bead 3 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.573D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 178713 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1191279 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9739616096 1.54D-03 6.52D-04 190.5 2 -75.9739617534 4.53D-05 2.11D-05 190.7 Total DFT energy = -75.973961753419 One electron energy = -122.098134592628 Coulomb energy = 44.827108874417 Exchange-Corr. energy = -7.541047385311 Nuclear repulsion energy = 8.838111350103 Numeric. integr. density = 10.000001478619 Total iterative time = 1.3s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.764201D-01 MO Center= -2.1D-08, 4.5D-02, 6.3D-10, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.685105 1 O s 1 -0.226277 1 O s 2 0.216690 1 O s Vector 3 Occ=2.000000D+00 E=-4.921877D-01 MO Center= 8.1D-09, 6.4D-02, -7.8D-12, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.407406 1 O pz 9 0.346290 1 O pz 10 0.231178 2 H s 12 -0.231178 3 H s 11 0.211746 2 H s 13 -0.211746 3 H s Vector 4 Occ=2.000000D+00 E=-3.276361D-01 MO Center= 1.3D-07, -2.7D-01, 9.0D-10, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 -0.477467 1 O s 8 0.471501 1 O py 4 0.436258 1 O py Vector 5 Occ=2.000000D+00 E=-2.570456D-01 MO Center= -5.8D-08, -1.8D-01, 7.9D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623369 1 O px 3 0.530559 1 O px Vector 6 Occ=0.000000D+00 E= 8.742930D-02 MO Center= -2.5D-08, 4.8D-01, 3.6D-10, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.946987 1 O s 11 -0.799796 2 H s 13 -0.799796 3 H s 8 0.474737 1 O py 4 0.269445 1 O py Vector 7 Occ=0.000000D+00 E= 1.767246D-01 MO Center= -8.7D-09, 4.0D-01, -5.1D-10, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.041714 2 H s 13 -1.041714 3 H s 9 -0.729413 1 O pz 5 -0.372708 1 O pz Vector 8 Occ=0.000000D+00 E= 9.119929D-01 MO Center= -3.7D-09, 3.0D-01, -5.6D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.937736 2 H s 12 -0.937736 3 H s 11 -0.832050 2 H s 13 0.832050 3 H s 9 -0.241224 1 O pz 5 -0.209330 1 O pz Vector 9 Occ=0.000000D+00 E= 9.769926D-01 MO Center= 1.7D-08, 4.5D-01, 4.6D-09, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.937048 2 H s 12 0.937048 3 H s 11 -0.575701 2 H s 13 -0.575701 3 H s 4 -0.321643 1 O py Vector 10 Occ=0.000000D+00 E= 1.438400D+00 MO Center= 2.7D-09, -1.8D-01, 7.9D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024526 1 O px 7 -0.970854 1 O px Vector 11 Occ=0.000000D+00 E= 1.528413D+00 MO Center= 6.0D-08, -3.4D-01, 7.9D-10, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.171077 1 O py 4 -0.983666 1 O py 10 -0.322331 2 H s 12 -0.322331 3 H s 6 0.156370 1 O s Vector 12 Occ=0.000000D+00 E= 1.643451D+00 MO Center= 2.3D-08, -2.5D-01, 1.0D-09, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.421626 1 O pz 5 -1.034773 1 O pz 11 -0.456790 2 H s 13 0.456790 3 H s 10 -0.199672 2 H s 12 0.199672 3 H s Vector 13 Occ=0.000000D+00 E= 2.731184D+00 MO Center= -1.2D-08, 5.4D-03, 4.9D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.928954 1 O s 2 -1.626838 1 O s 8 0.485649 1 O py 11 -0.339351 2 H s 13 -0.339351 3 H s 10 -0.280812 2 H s 12 -0.280812 3 H s 4 -0.156535 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.344264 0.000000 0.000000 -0.000121 0.000000 2 H -0.000000 0.819602 1.479378 -0.000000 0.000061 -0.000920 3 H -0.000000 0.819602 -1.479378 -0.000000 0.000061 0.000920 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 3 neb: final energy -75.973961753418720 neb: running bead 4 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.800D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223496 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1191877 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9739652604 3.37D-04 1.83D-04 191.0 Total DFT energy = -75.973965260425 One electron energy = -122.090087569194 Coulomb energy = 44.824762714445 Exchange-Corr. energy = -7.540742410074 Nuclear repulsion energy = 8.832102004398 Numeric. integr. density = 10.000001576699 Total iterative time = 0.1s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.756654D-01 MO Center= 1.9D-08, -2.4D-02, 5.1D-10, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.685449 1 O s 1 -0.226366 1 O s 2 0.216775 1 O s Vector 3 Occ=2.000000D+00 E=-4.926296D-01 MO Center= 2.0D-08, -5.2D-03, 1.1D-10, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.407136 1 O pz 9 0.346025 1 O pz 10 0.231218 2 H s 12 -0.231218 3 H s 11 0.211302 2 H s 13 -0.211302 3 H s Vector 4 Occ=2.000000D+00 E=-3.266464D-01 MO Center= 7.0D-08, -3.4D-01, 7.6D-10, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 -0.476053 1 O s 8 0.472615 1 O py 4 0.436754 1 O py Vector 5 Occ=2.000000D+00 E=-2.567703D-01 MO Center= 4.8D-08, -2.5D-01, 7.0D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623413 1 O px 3 0.530512 1 O px Vector 6 Occ=0.000000D+00 E= 8.726258D-02 MO Center= -2.9D-08, 4.1D-01, -1.2D-09, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.947390 1 O s 11 -0.799740 2 H s 13 -0.799740 3 H s 8 0.473480 1 O py 4 0.268908 1 O py Vector 7 Occ=0.000000D+00 E= 1.767512D-01 MO Center= -2.2D-08, 3.3D-01, 8.7D-10, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.040259 2 H s 13 -1.040259 3 H s 9 -0.729984 1 O pz 5 -0.372772 1 O pz Vector 8 Occ=0.000000D+00 E= 9.135935D-01 MO Center= -9.4D-09, 2.3D-01, -3.2D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.938047 2 H s 12 -0.938047 3 H s 11 -0.830515 2 H s 13 0.830515 3 H s 9 -0.240413 1 O pz 5 -0.211672 1 O pz Vector 9 Occ=0.000000D+00 E= 9.744928D-01 MO Center= -3.3D-08, 3.8D-01, 2.4D-09, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.936806 2 H s 12 0.936806 3 H s 11 -0.576806 2 H s 13 -0.576806 3 H s 4 -0.318105 1 O py Vector 10 Occ=0.000000D+00 E= 1.438629D+00 MO Center= 6.0D-08, -2.5D-01, 7.0D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024551 1 O px 7 -0.970826 1 O px Vector 11 Occ=0.000000D+00 E= 1.527463D+00 MO Center= 6.3D-08, -4.1D-01, 7.8D-10, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.168587 1 O py 4 -0.984779 1 O py 10 -0.318636 2 H s 12 -0.318636 3 H s 6 0.156189 1 O s Vector 12 Occ=0.000000D+00 E= 1.644749D+00 MO Center= 5.9D-08, -3.2D-01, 8.7D-10, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.424070 1 O pz 5 -1.034590 1 O pz 11 -0.454613 2 H s 13 0.454613 3 H s 10 -0.202922 2 H s 12 0.202922 3 H s Vector 13 Occ=0.000000D+00 E= 2.730184D+00 MO Center= 3.1D-08, -6.4D-02, 4.6D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.927245 1 O s 2 -1.626734 1 O s 8 0.481194 1 O py 11 -0.339802 2 H s 13 -0.339802 3 H s 10 -0.278169 2 H s 12 -0.278169 3 H s 4 -0.155288 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.473145 0.000000 -0.000000 0.000139 -0.000000 2 H -0.000000 0.685661 1.484694 0.000000 -0.000069 0.000228 3 H -0.000000 0.685661 -1.484694 0.000000 -0.000069 -0.000228 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 4 neb: final energy -75.973965260424720 neb: running bead 5 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.537D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223500 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1191897 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9739564931 1.79D-03 1.05D-03 192.4 2 -75.9739567879 4.71D-06 2.96D-06 192.7 Total DFT energy = -75.973956787947 One electron energy = -122.088727963402 Coulomb energy = 44.825409216536 Exchange-Corr. energy = -7.540713757267 Nuclear repulsion energy = 8.830075716187 Numeric. integr. density = 10.000001655141 Total iterative time = 1.6s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.751483D-01 MO Center= -2.0D-08, -8.8D-02, 4.9D-10, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.685686 1 O s 1 -0.226438 1 O s 2 0.216840 1 O s Vector 3 Occ=2.000000D+00 E=-4.932272D-01 MO Center= 6.7D-09, -6.9D-02, 8.3D-11, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.406907 1 O pz 9 0.345728 1 O pz 10 0.231282 2 H s 12 -0.231282 3 H s 11 0.210839 2 H s 13 -0.210839 3 H s Vector 4 Occ=2.000000D+00 E=-3.257267D-01 MO Center= 1.0D-07, -4.1D-01, 7.2D-10, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 -0.474858 1 O s 8 0.473644 1 O py 4 0.437245 1 O py Vector 5 Occ=2.000000D+00 E=-2.565622D-01 MO Center= -4.0D-08, -3.1D-01, 6.5D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623463 1 O px 3 0.530459 1 O px Vector 6 Occ=0.000000D+00 E= 8.723015D-02 MO Center= -2.1D-08, 3.4D-01, -1.2D-09, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.948341 1 O s 11 -0.799966 2 H s 13 -0.799966 3 H s 8 0.472187 1 O py 4 0.268290 1 O py Vector 7 Occ=0.000000D+00 E= 1.769460D-01 MO Center= -7.3D-09, 2.7D-01, 9.3D-10, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.039591 2 H s 13 -1.039591 3 H s 9 -0.730663 1 O pz 5 -0.372762 1 O pz Vector 8 Occ=0.000000D+00 E= 9.152929D-01 MO Center= -3.1D-09, 1.7D-01, -3.5D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.938510 2 H s 12 -0.938510 3 H s 11 -0.828529 2 H s 13 0.828529 3 H s 9 -0.240662 1 O pz 5 -0.213877 1 O pz Vector 9 Occ=0.000000D+00 E= 9.724834D-01 MO Center= 8.5D-09, 3.1D-01, 2.7D-09, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.936802 2 H s 12 0.936802 3 H s 11 -0.577473 2 H s 13 -0.577473 3 H s 4 -0.314852 1 O py Vector 10 Occ=0.000000D+00 E= 1.438815D+00 MO Center= 1.3D-09, -3.1D-01, 6.5D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024578 1 O px 7 -0.970794 1 O px Vector 11 Occ=0.000000D+00 E= 1.526425D+00 MO Center= 5.0D-08, -4.7D-01, 7.2D-10, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.166414 1 O py 4 -0.985802 1 O py 10 -0.315139 2 H s 12 -0.315139 3 H s 6 0.156564 1 O s Vector 12 Occ=0.000000D+00 E= 1.645968D+00 MO Center= 2.0D-08, -3.8D-01, 8.2D-10, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.426746 1 O pz 5 -1.034447 1 O pz 11 -0.453245 2 H s 13 0.453245 3 H s 10 -0.205817 2 H s 12 0.205817 3 H s Vector 13 Occ=0.000000D+00 E= 2.729464D+00 MO Center= -9.2D-09, -1.3D-01, 4.4D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.926432 1 O s 2 -1.626780 1 O s 8 0.477158 1 O py 11 -0.340502 2 H s 13 -0.340502 3 H s 10 -0.275807 2 H s 12 -0.275807 3 H s 4 -0.154004 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.592345 0.000000 -0.000000 0.000887 -0.000000 2 H -0.000000 0.561052 1.489183 0.000000 -0.000444 0.001015 3 H -0.000000 0.561052 -1.489183 0.000000 -0.000444 -0.001015 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.03 | ---------------------------------------- | WALL | 0.00 | 0.03 | ---------------------------------------- neb: finished bead 5 neb: final energy -75.973956787947003 neb: running bead 6 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.589D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223705 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1193002 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9720492405 9.90D-03 5.10D-03 193.8 2 -75.9720572216 2.96D-05 1.71D-05 194.3 Total DFT energy = -75.972057221622 One electron energy = -122.144473815230 Coulomb energy = 44.881056123948 Exchange-Corr. energy = -7.543767529892 Nuclear repulsion energy = 8.835127999553 Numeric. integr. density = 9.999998991479 Total iterative time = 1.4s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.670458D-01 MO Center= -2.3D-08, -1.3D-01, 3.4D-10, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.687903 1 O s 1 -0.227433 1 O s 2 0.217783 1 O s Vector 3 Occ=2.000000D+00 E=-5.047044D-01 MO Center= 8.6D-09, -1.1D-01, 7.7D-12, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.403768 1 O pz 9 0.339935 1 O pz 10 0.233318 2 H s 12 -0.233318 3 H s 11 0.201658 2 H s 13 -0.201658 3 H s Vector 4 Occ=2.000000D+00 E=-3.083846D-01 MO Center= 1.5D-07, -4.4D-01, 4.4D-10, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.494171 1 O py 6 -0.451360 1 O s 4 0.447054 1 O py Vector 5 Occ=2.000000D+00 E=-2.522805D-01 MO Center= -7.9D-08, -3.4D-01, 3.9D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.624724 1 O px 3 0.529128 1 O px Vector 6 Occ=0.000000D+00 E= 8.736777D-02 MO Center= -2.9D-08, 2.6D-01, -9.9D-10, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.973056 1 O s 11 -0.805762 2 H s 13 -0.805762 3 H s 8 0.444523 1 O py 4 0.253800 1 O py Vector 7 Occ=0.000000D+00 E= 1.827456D-01 MO Center= -1.1D-08, 2.1D-01, 8.6D-10, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.038327 2 H s 13 -1.038327 3 H s 9 -0.744014 1 O pz 5 -0.370740 1 O pz Vector 8 Occ=0.000000D+00 E= 9.380461D-01 MO Center= 1.7D-08, 2.6D-01, -1.2D-08, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.936960 2 H s 12 0.936960 3 H s 11 -0.587006 2 H s 13 -0.587006 3 H s 4 -0.257134 1 O py 8 -0.161737 1 O py Vector 9 Occ=0.000000D+00 E= 9.507571D-01 MO Center= -3.2D-09, 8.5D-02, 1.2D-08, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.947536 2 H s 12 -0.947536 3 H s 11 -0.788947 2 H s 13 0.788947 3 H s 5 -0.257511 1 O pz 9 -0.252121 1 O pz Vector 10 Occ=0.000000D+00 E= 1.442873D+00 MO Center= 2.0D-09, -3.4D-01, 3.9D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.025266 1 O px 7 -0.969983 1 O px Vector 11 Occ=0.000000D+00 E= 1.509000D+00 MO Center= 6.7D-08, -4.7D-01, 4.3D-10, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.128726 1 O py 4 -1.002090 1 O py 10 -0.253247 2 H s 12 -0.253247 3 H s 6 0.166174 1 O s Vector 12 Occ=0.000000D+00 E= 1.671960D+00 MO Center= 2.7D-08, -4.2D-01, 4.8D-10, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.483970 1 O pz 5 -1.030856 1 O pz 11 -0.436237 2 H s 13 0.436237 3 H s 10 -0.261167 2 H s 12 0.261167 3 H s Vector 13 Occ=0.000000D+00 E= 2.719956D+00 MO Center= -1.1D-08, -1.7D-01, 3.0D-10, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.918948 1 O s 2 -1.628345 1 O s 8 0.406920 1 O py 11 -0.354763 2 H s 13 -0.354763 3 H s 10 -0.235854 2 H s 12 -0.235854 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.636781 0.000000 0.000000 0.017473 -0.000000 2 H -0.000000 0.408918 1.561219 -0.000000 -0.008737 0.011280 3 H -0.000000 0.408918 -1.561219 -0.000000 -0.008737 -0.011280 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.03 | ---------------------------------------- | WALL | 0.00 | 0.04 | ---------------------------------------- neb: finished bead 6 neb: final energy -75.972057221621597 neb: running bead 7 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.676D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223705 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1193002 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9651732273 2.55D-02 1.14D-02 195.0 2 -75.9652463496 1.45D-04 7.15D-05 195.3 Total DFT energy = -75.965246349619 One electron energy = -122.269522189290 Coulomb energy = 44.983615237966 Exchange-Corr. energy = -7.549516247918 Nuclear repulsion energy = 8.870176849623 Numeric. integr. density = 9.999998353333 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.570897D-01 MO Center= -3.2D-08, -1.3D-01, 2.3D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.688873 1 O s 1 -0.228423 1 O s 2 0.218734 1 O s Vector 3 Occ=2.000000D+00 E=-5.183244D-01 MO Center= 1.2D-08, -1.3D-01, -5.2D-11, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.400710 1 O pz 9 0.333937 1 O pz 10 0.235236 2 H s 12 -0.235236 3 H s 11 0.191266 2 H s 13 -0.191266 3 H s Vector 4 Occ=2.000000D+00 E=-2.860203D-01 MO Center= 2.7D-07, -4.4D-01, 2.0D-10, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.522391 1 O py 4 0.460562 1 O py 6 -0.414986 1 O s Vector 5 Occ=2.000000D+00 E=-2.462177D-01 MO Center= -1.5D-07, -3.2D-01, 1.9D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.626676 1 O px 3 0.527062 1 O px Vector 6 Occ=0.000000D+00 E= 8.621076D-02 MO Center= -5.2D-08, 1.9D-01, -7.6D-10, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.008441 1 O s 11 -0.810134 2 H s 13 -0.810134 3 H s 8 0.400589 1 O py 4 0.230433 1 O py Vector 7 Occ=0.000000D+00 E= 1.913420D-01 MO Center= -1.8D-08, 1.7D-01, 8.0D-10, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.046980 2 H s 13 -1.046980 3 H s 9 -0.760697 1 O pz 5 -0.365895 1 O pz Vector 8 Occ=0.000000D+00 E= 8.932323D-01 MO Center= 1.8D-08, 2.1D-01, -1.4D-09, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.932109 2 H s 12 0.932109 3 H s 11 -0.602314 2 H s 13 -0.602314 3 H s 4 -0.189364 1 O py 8 -0.169298 1 O py Vector 9 Occ=0.000000D+00 E= 1.003755D+00 MO Center= -3.1D-09, 2.4D-02, 1.1D-09, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.955566 2 H s 12 -0.955566 3 H s 11 -0.741405 2 H s 13 0.741405 3 H s 5 -0.323804 1 O pz 9 -0.256755 1 O pz Vector 10 Occ=0.000000D+00 E= 1.448767D+00 MO Center= 3.1D-09, -3.2D-01, 1.9D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.026330 1 O px 7 -0.968723 1 O px Vector 11 Occ=0.000000D+00 E= 1.492177D+00 MO Center= 1.0D-07, -4.2D-01, 2.0D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.082702 1 O py 4 1.016401 1 O py 10 0.181867 2 H s 12 0.181867 3 H s 6 -0.170460 1 O s Vector 12 Occ=0.000000D+00 E= 1.716657D+00 MO Center= 4.3D-08, -4.3D-01, 2.1D-10, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.575606 1 O pz 5 -1.021710 1 O pz 11 -0.420147 2 H s 13 0.420147 3 H s 10 -0.347074 2 H s 12 0.347074 3 H s Vector 13 Occ=0.000000D+00 E= 2.711523D+00 MO Center= -1.4D-08, -1.9D-01, 1.9D-10, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.911566 1 O s 2 -1.629145 1 O s 11 -0.371286 2 H s 13 -0.371286 3 H s 8 0.321910 1 O py 10 -0.190694 2 H s 12 -0.190694 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.607400 0.000000 0.000000 0.039238 -0.000000 2 H -0.000000 0.286672 1.640137 -0.000000 -0.019619 0.019200 3 H -0.000000 0.286672 -1.640137 -0.000000 -0.019619 -0.019200 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 7 neb: final energy -75.965246349619321 neb: running bead 8 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.812D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223705 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1193002 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9482568135 7.89D-03 4.42D-03 195.8 2 -75.9482603310 1.43D-05 9.48D-06 196.1 Total DFT energy = -75.948260331007 One electron energy = -122.696956563516 Coulomb energy = 45.262372155749 Exchange-Corr. energy = -7.567177602759 Nuclear repulsion energy = 9.053501679519 Numeric. integr. density = 9.999999733653 Total iterative time = 0.7s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.446962D-01 MO Center= -7.0D-08, -8.2D-02, 1.4D-10, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.685892 1 O s 1 -0.229540 1 O s 2 0.219796 1 O s Vector 3 Occ=2.000000D+00 E=-5.400167D-01 MO Center= 2.4D-08, -8.9D-02, -5.4D-11, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.399362 1 O pz 9 0.326521 1 O pz 10 0.238255 2 H s 12 -0.238255 3 H s 11 0.174824 2 H s 13 -0.174824 3 H s Vector 4 Occ=2.000000D+00 E=-2.545573D-01 MO Center= 7.3D-07, -3.5D-01, 1.0D-10, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.571149 1 O py 4 0.484505 1 O py 6 -0.329761 1 O s Vector 5 Occ=2.000000D+00 E=-2.368383D-01 MO Center= -4.7D-07, -2.3D-01, 9.1D-11, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.630413 1 O px 3 0.523094 1 O px Vector 6 Occ=0.000000D+00 E= 8.803324D-02 MO Center= -1.1D-07, 1.4D-01, -4.9D-10, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.085699 1 O s 11 -0.819982 2 H s 13 -0.819982 3 H s 8 0.305498 1 O py 4 0.176155 1 O py Vector 7 Occ=0.000000D+00 E= 2.079035D-01 MO Center= -4.2D-08, 1.4D-01, 5.4D-10, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.085688 2 H s 13 -1.085688 3 H s 9 -0.785266 1 O pz 5 -0.351966 1 O pz Vector 8 Occ=0.000000D+00 E= 8.367934D-01 MO Center= -3.1D-09, 1.8D-01, -5.2D-10, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.921540 2 H s 12 0.921540 3 H s 11 -0.619063 2 H s 13 -0.619063 3 H s 8 -0.158180 1 O py Vector 9 Occ=0.000000D+00 E= 1.106553D+00 MO Center= -1.1D-09, -2.2D-03, 3.3D-10, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.959353 2 H s 12 -0.959353 3 H s 11 -0.669552 2 H s 13 0.669552 3 H s 5 -0.446843 1 O pz 9 -0.251775 1 O pz Vector 10 Occ=0.000000D+00 E= 1.458648D+00 MO Center= 1.0D-08, -2.3D-01, 9.1D-11, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.028358 1 O px 7 -0.966295 1 O px Vector 11 Occ=0.000000D+00 E= 1.477239D+00 MO Center= 2.1D-07, -2.9D-01, 9.9D-11, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.027370 1 O py 8 -1.022779 1 O py 6 -0.158372 1 O s Vector 12 Occ=0.000000D+00 E= 1.811278D+00 MO Center= 9.9D-08, -3.6D-01, 7.9D-11, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.771798 1 O pz 5 -0.992440 1 O pz 10 -0.511496 2 H s 12 0.511496 3 H s 11 -0.423026 2 H s 13 0.423026 3 H s Vector 13 Occ=0.000000D+00 E= 2.713609D+00 MO Center= -1.9D-08, -1.4D-01, 1.1D-10, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.921274 1 O s 2 -1.631462 1 O s 11 -0.399518 2 H s 13 -0.399518 3 H s 8 0.206853 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.431157 0.000000 0.000000 0.064347 -0.000000 2 H -0.000000 0.198694 1.714050 -0.000000 -0.032173 0.013860 3 H -0.000000 0.198694 -1.714050 -0.000000 -0.032173 -0.013860 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 8 neb: final energy -75.948260331007376 neb: running bead 9 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.901D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223705 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1193002 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9325737168 1.45D-02 7.14D-03 196.6 2 -75.9326005351 7.35D-05 3.80D-05 196.8 Total DFT energy = -75.932600535076 One electron energy = -122.997179764867 Coulomb energy = 45.460670078965 Exchange-Corr. energy = -7.578168386083 Nuclear repulsion energy = 9.182077536909 Numeric. integr. density = 10.000001945246 Total iterative time = 0.6s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.328733D-01 MO Center= -7.2D-08, -4.3D-02, 8.3D-11, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.684237 1 O s 1 -0.230688 1 O s 2 0.220889 1 O s Vector 3 Occ=2.000000D+00 E=-5.526591D-01 MO Center= 3.9D-08, -5.5D-02, -4.0D-11, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.399114 1 O pz 9 0.325138 1 O pz 10 0.238101 2 H s 12 -0.238101 3 H s 11 0.164065 2 H s 13 -0.164065 3 H s Vector 4 Occ=2.000000D+00 E=-2.357558D-01 MO Center= 1.1D-06, -2.4D-01, 5.3D-11, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.608463 1 O py 4 0.503670 1 O py 6 -0.220708 1 O s Vector 5 Occ=2.000000D+00 E=-2.299743D-01 MO Center= -7.1D-07, -1.4D-01, 4.5D-11, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.633172 1 O px 3 0.520153 1 O px Vector 6 Occ=0.000000D+00 E= 8.939849D-02 MO Center= -1.3D-07, 9.6D-02, -3.1D-10, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.141754 1 O s 11 -0.822578 2 H s 13 -0.822578 3 H s 8 0.199676 1 O py 10 -0.167424 2 H s 12 -0.167424 3 H s Vector 7 Occ=0.000000D+00 E= 2.181184D-01 MO Center= -7.9D-08, 1.0D-01, 3.5D-10, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.111984 2 H s 13 -1.111984 3 H s 9 -0.800922 1 O pz 5 -0.340661 1 O pz Vector 8 Occ=0.000000D+00 E= 8.007132D-01 MO Center= -4.2D-07, 1.3D-01, -2.7D-10, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.909165 2 H s 12 0.909165 3 H s 11 -0.636890 2 H s 13 -0.636890 3 H s Vector 9 Occ=0.000000D+00 E= 1.187443D+00 MO Center= 8.0D-10, -4.2D-03, 1.6D-10, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.939073 2 H s 12 -0.939073 3 H s 11 -0.635379 2 H s 13 0.635379 3 H s 5 -0.554276 1 O pz 9 -0.187794 1 O pz Vector 10 Occ=0.000000D+00 E= 1.465934D+00 MO Center= 4.9D-07, -1.4D-01, 4.5D-11, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.029849 1 O px 7 -0.964489 1 O px Vector 11 Occ=0.000000D+00 E= 1.472664D+00 MO Center= 1.6D-07, -1.8D-01, 5.0D-11, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.030246 1 O py 8 -0.986167 1 O py Vector 12 Occ=0.000000D+00 E= 1.916053D+00 MO Center= 1.9D-07, -2.6D-01, 2.6D-11, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.953561 1 O pz 5 -0.952224 1 O pz 10 -0.669890 2 H s 12 0.669890 3 H s 11 -0.427965 2 H s 13 0.427965 3 H s Vector 13 Occ=0.000000D+00 E= 2.719019D+00 MO Center= 3.6D-08, -9.3D-02, 6.5D-11, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.926722 1 O s 2 -1.631757 1 O s 11 -0.416972 2 H s 13 -0.416972 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.268038 0.000000 0.000000 0.056322 -0.000000 2 H -0.000000 0.125292 1.754789 -0.000000 -0.028161 0.005846 3 H -0.000000 0.125292 -1.754789 -0.000000 -0.028161 -0.005846 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 9 neb: final energy -75.932600535075849 neb: running bead 10 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.899D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223705 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1193002 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9216961917 6.98D-03 4.04D-03 197.5 2 -75.9217000055 1.19D-05 5.18D-06 197.7 Total DFT energy = -75.921700005475 One electron energy = -123.191894543914 Coulomb energy = 45.586639571708 Exchange-Corr. energy = -7.584650747248 Nuclear repulsion energy = 9.268205713979 Numeric. integr. density = 10.000000861553 Total iterative time = 0.8s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.241996D-01 MO Center= -7.6D-08, -1.2D-02, -1.1D-10, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.683667 1 O s 1 -0.231696 1 O s 2 0.221916 1 O s Vector 3 Occ=2.000000D+00 E=-5.600975D-01 MO Center= 4.6D-08, -1.8D-02, 7.1D-11, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.399442 1 O pz 9 0.326423 1 O pz 10 0.236815 2 H s 12 -0.236815 3 H s 11 0.156834 2 H s 13 -0.156834 3 H s Vector 4 Occ=2.000000D+00 E=-2.265025D-01 MO Center= 1.4D-06, -8.0D-02, -3.1D-11, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.632317 1 O py 4 0.516608 1 O py Vector 5 Occ=2.000000D+00 E=-2.260158D-01 MO Center= -9.3D-07, -4.5D-02, -3.5D-11, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.634866 1 O px 3 0.518343 1 O px Vector 6 Occ=0.000000D+00 E= 9.118137D-02 MO Center= -1.4D-07, 3.2D-02, 5.7D-10, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.178041 1 O s 11 -0.823179 2 H s 13 -0.823179 3 H s 10 -0.178759 2 H s 12 -0.178759 3 H s Vector 7 Occ=0.000000D+00 E= 2.242155D-01 MO Center= -1.0D-07, 3.6D-02, -6.6D-10, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.128652 2 H s 13 -1.128652 3 H s 9 -0.810623 1 O pz 5 -0.332946 1 O pz Vector 8 Occ=0.000000D+00 E= 7.806774D-01 MO Center= -5.9D-07, 4.5D-02, 3.2D-10, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.900355 2 H s 12 0.900355 3 H s 11 -0.649577 2 H s 13 -0.649577 3 H s Vector 9 Occ=0.000000D+00 E= 1.240958D+00 MO Center= 1.5D-09, -1.4D-03, -2.1D-10, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.910725 2 H s 12 -0.910725 3 H s 5 -0.630047 1 O pz 11 -0.621483 2 H s 13 0.621483 3 H s Vector 10 Occ=0.000000D+00 E= 1.470252D+00 MO Center= 6.6D-07, -4.5D-02, -3.5D-11, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.030761 1 O px 7 -0.963376 1 O px Vector 11 Occ=0.000000D+00 E= 1.470909D+00 MO Center= 1.5D-07, -5.7D-02, -3.4D-11, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.030840 1 O py 8 -0.965532 1 O py Vector 12 Occ=0.000000D+00 E= 2.011049D+00 MO Center= 2.5D-07, -9.0D-02, 2.4D-11, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 2.093610 1 O pz 5 -0.915431 1 O pz 10 -0.791931 2 H s 12 0.791931 3 H s 11 -0.435960 2 H s 13 0.435960 3 H s Vector 13 Occ=0.000000D+00 E= 2.723861D+00 MO Center= 5.9D-08, -3.0D-02, -7.7D-11, r^2= 8.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.931171 1 O s 2 -1.631863 1 O s 11 -0.427922 2 H s 13 -0.427922 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.084831 -0.000000 -0.000000 0.020881 -0.000000 2 H -0.000000 0.040070 1.776027 0.000000 -0.010440 -0.001561 3 H -0.000000 0.040070 -1.776027 0.000000 -0.010440 0.001561 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 10 neb: final energy -75.921700005475046 neb: running bead 11 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.897D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223705 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1590611 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9216499174 7.17D-03 4.02D-03 198.4 2 -75.9216542150 1.30D-05 5.75D-06 198.6 Total DFT energy = -75.921654214989 One electron energy = -123.192768716962 Coulomb energy = 45.587182106746 Exchange-Corr. energy = -7.584679404587 Nuclear repulsion energy = 9.268611799813 Numeric. integr. density = 10.000000884799 Total iterative time = 0.7s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.241647D-01 MO Center= -7.5D-08, 1.1D-02, -1.0D-09, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.683665 1 O s 1 -0.231701 1 O s 2 0.221921 1 O s Vector 3 Occ=2.000000D+00 E=-5.601302D-01 MO Center= 4.5D-08, 1.7D-02, 6.2D-10, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.399445 1 O pz 9 0.326431 1 O pz 10 0.236808 2 H s 12 -0.236808 3 H s 11 0.156801 2 H s 13 -0.156801 3 H s Vector 4 Occ=2.000000D+00 E=-2.264709D-01 MO Center= 1.4D-06, 7.9D-02, -3.9D-10, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.632414 1 O py 4 0.516662 1 O py Vector 5 Occ=2.000000D+00 E=-2.260019D-01 MO Center= -9.2D-07, 4.4D-02, -3.9D-10, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.634872 1 O px 3 0.518336 1 O px Vector 6 Occ=0.000000D+00 E= 9.119311D-02 MO Center= -1.4D-07, -3.1D-02, 4.1D-09, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.178197 1 O s 11 -0.823184 2 H s 13 -0.823184 3 H s 10 -0.178802 2 H s 12 -0.178802 3 H s Vector 7 Occ=0.000000D+00 E= 2.242409D-01 MO Center= -9.8D-08, -3.5D-02, -4.9D-09, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.128726 2 H s 13 -1.128726 3 H s 9 -0.810663 1 O pz 5 -0.332913 1 O pz Vector 8 Occ=0.000000D+00 E= 7.806008D-01 MO Center= -5.9D-07, -4.4D-02, 3.2D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.900319 2 H s 12 0.900319 3 H s 11 -0.649625 2 H s 13 -0.649625 3 H s Vector 9 Occ=0.000000D+00 E= 1.241187D+00 MO Center= 1.5D-09, 1.3D-03, -2.0D-09, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.910579 2 H s 12 -0.910579 3 H s 5 -0.630372 1 O pz 11 -0.621436 2 H s 13 0.621436 3 H s Vector 10 Occ=0.000000D+00 E= 1.470268D+00 MO Center= 6.5D-07, 4.4D-02, -3.9D-10, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.030764 1 O px 7 -0.963371 1 O px Vector 11 Occ=0.000000D+00 E= 1.470902D+00 MO Center= 1.6D-07, 5.6D-02, -3.9D-10, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.030841 1 O py 8 -0.965451 1 O py Vector 12 Occ=0.000000D+00 E= 2.011502D+00 MO Center= 2.4D-07, 8.9D-02, 1.2D-10, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 2.094246 1 O pz 5 -0.915257 1 O pz 10 -0.792477 2 H s 12 0.792477 3 H s 11 -0.436012 2 H s 13 0.436012 3 H s Vector 13 Occ=0.000000D+00 E= 2.723885D+00 MO Center= 5.5D-08, 2.9D-02, -7.4D-10, r^2= 8.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.931198 1 O s 2 -1.631865 1 O s 11 -0.427971 2 H s 13 -0.427971 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 0.083278 -0.000000 -0.000000 -0.020521 -0.000000 2 H -0.000000 -0.039399 1.776099 0.000000 0.010261 -0.001601 3 H -0.000000 -0.039399 -1.776099 0.000000 0.010261 0.001601 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 11 neb: final energy -75.921654214989331 neb: running bead 12 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.858D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223705 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1193002 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9324490846 1.72D-02 8.70D-03 199.1 2 -75.9324829477 8.28D-05 4.47D-05 199.3 Total DFT energy = -75.932482947693 One electron energy = -122.976865810114 Coulomb energy = 45.451816313265 Exchange-Corr. energy = -7.577281385883 Nuclear repulsion energy = 9.169847935040 Numeric. integr. density = 10.000001967832 Total iterative time = 0.6s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.322031D-01 MO Center= -9.5D-08, 4.2D-02, -5.4D-10, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.684521 1 O s 1 -0.230703 1 O s 2 0.220883 1 O s Vector 3 Occ=2.000000D+00 E=-5.520438D-01 MO Center= 2.8D-08, 5.5D-02, 2.8D-10, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.398824 1 O pz 9 0.325437 1 O pz 10 0.237853 2 H s 12 -0.237853 3 H s 11 0.164409 2 H s 13 -0.164409 3 H s Vector 4 Occ=2.000000D+00 E=-2.354385D-01 MO Center= 1.1D-06, 2.4D-01, -2.8D-10, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.608632 1 O py 4 0.503753 1 O py 6 0.220006 1 O s Vector 5 Occ=2.000000D+00 E=-2.297179D-01 MO Center= -8.3D-07, 1.4D-01, -2.6D-10, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.633179 1 O px 3 0.520145 1 O px Vector 6 Occ=0.000000D+00 E= 8.867512D-02 MO Center= -1.3D-07, -9.5D-02, 2.1D-09, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.139845 1 O s 11 -0.821344 2 H s 13 -0.821344 3 H s 8 -0.199031 1 O py 10 -0.168094 2 H s 12 -0.168094 3 H s Vector 7 Occ=0.000000D+00 E= 2.178322D-01 MO Center= -5.8D-08, -1.0D-01, -2.4D-09, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.110290 2 H s 13 -1.110290 3 H s 9 -0.800967 1 O pz 5 -0.341005 1 O pz Vector 8 Occ=0.000000D+00 E= 8.001130D-01 MO Center= -3.6D-08, -1.3D-01, 1.8D-09, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.908631 2 H s 12 0.908631 3 H s 11 -0.638734 2 H s 13 -0.638734 3 H s Vector 9 Occ=0.000000D+00 E= 1.185626D+00 MO Center= 4.0D-10, 3.7D-03, -1.1D-09, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.938080 2 H s 12 -0.938080 3 H s 11 -0.636476 2 H s 13 0.636476 3 H s 5 -0.553755 1 O pz 9 -0.184901 1 O pz Vector 10 Occ=0.000000D+00 E= 1.466102D+00 MO Center= 1.9D-08, 1.4D-01, -2.6D-10, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.029852 1 O px 7 -0.964485 1 O px Vector 11 Occ=0.000000D+00 E= 1.472789D+00 MO Center= 2.6D-07, 1.8D-01, -2.8D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.030246 1 O py 8 -0.985941 1 O py Vector 12 Occ=0.000000D+00 E= 1.917403D+00 MO Center= 1.4D-07, 2.5D-01, -8.7D-11, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.951353 1 O pz 5 -0.952643 1 O pz 10 -0.669734 2 H s 12 0.669734 3 H s 11 -0.425893 2 H s 13 0.425893 3 H s Vector 13 Occ=0.000000D+00 E= 2.718391D+00 MO Center= -1.4D-08, 9.3D-02, -4.1D-10, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.924563 1 O s 2 -1.631393 1 O s 11 -0.416082 2 H s 13 -0.416082 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 0.266811 -0.000000 0.000000 -0.055673 -0.000000 2 H -0.000000 -0.125062 1.757557 -0.000000 0.027837 0.007159 3 H -0.000000 -0.125062 -1.757557 -0.000000 0.027837 -0.007159 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 12 neb: final energy -75.932482947692819 neb: running bead 13 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.423D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223705 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1193002 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9480082549 7.94D-03 4.39D-03 199.7 2 -75.9480118850 1.53D-05 1.04D-05 200.0 Total DFT energy = -75.948011884968 One electron energy = -122.699149651466 Coulomb energy = 45.264371968153 Exchange-Corr. energy = -7.567249092951 Nuclear repulsion energy = 9.054014891296 Numeric. integr. density = 9.999999700059 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.444464D-01 MO Center= -1.5D-08, 8.1D-02, 1.2D-10, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.685899 1 O s 1 -0.229558 1 O s 2 0.219812 1 O s Vector 3 Occ=2.000000D+00 E=-5.401667D-01 MO Center= 1.6D-09, 8.9D-02, -6.6D-11, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.399320 1 O pz 9 0.326505 1 O pz 10 0.238237 2 H s 12 -0.238237 3 H s 11 0.174691 2 H s 13 -0.174691 3 H s Vector 4 Occ=2.000000D+00 E=-2.541897D-01 MO Center= 2.7D-08, 3.5D-01, 3.5D-11, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.571747 1 O py 4 0.484802 1 O py 6 0.328406 1 O s Vector 5 Occ=2.000000D+00 E=-2.367015D-01 MO Center= 2.9D-09, 2.3D-01, 4.7D-11, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.630456 1 O px 3 0.523048 1 O px Vector 6 Occ=0.000000D+00 E= 8.796195D-02 MO Center= -2.7D-09, -1.4D-01, -5.2D-10, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.086338 1 O s 11 -0.819893 2 H s 13 -0.819893 3 H s 8 -0.304120 1 O py 4 -0.175395 1 O py Vector 7 Occ=0.000000D+00 E= 2.080318D-01 MO Center= -2.9D-09, -1.4D-01, 6.3D-10, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.085885 2 H s 13 -1.085885 3 H s 9 -0.785523 1 O pz 5 -0.351836 1 O pz Vector 8 Occ=0.000000D+00 E= 8.360617D-01 MO Center= -5.7D-09, -1.8D-01, -4.9D-10, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.921281 2 H s 12 0.921281 3 H s 11 -0.619554 2 H s 13 -0.619554 3 H s 8 0.157498 1 O py Vector 9 Occ=0.000000D+00 E= 1.107652D+00 MO Center= -7.2D-11, 2.2D-03, 3.4D-10, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.959072 2 H s 12 -0.959072 3 H s 11 -0.669063 2 H s 13 0.669063 3 H s 5 -0.448469 1 O pz 9 -0.250691 1 O pz Vector 10 Occ=0.000000D+00 E= 1.458780D+00 MO Center= -4.5D-09, 2.3D-01, 4.7D-11, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.028381 1 O px 7 -0.966267 1 O px Vector 11 Occ=0.000000D+00 E= 1.477149D+00 MO Center= 1.5D-08, 2.9D-01, 4.3D-11, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.027442 1 O py 8 -1.022107 1 O py 6 0.157837 1 O s Vector 12 Occ=0.000000D+00 E= 1.812811D+00 MO Center= 6.8D-09, 3.5D-01, 7.3D-12, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.774244 1 O pz 5 -0.991938 1 O pz 10 -0.513862 2 H s 12 0.513862 3 H s 11 -0.422774 2 H s 13 0.422774 3 H s Vector 13 Occ=0.000000D+00 E= 2.713579D+00 MO Center= 2.0D-09, 1.4D-01, 8.6D-11, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.921072 1 O s 2 -1.631422 1 O s 11 -0.399701 2 H s 13 -0.399701 3 H s 8 -0.205431 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 0.428777 0.000000 -0.000000 -0.064348 -0.000000 2 H -0.000000 -0.197681 1.715137 0.000000 0.032174 0.013910 3 H -0.000000 -0.197681 -1.715137 0.000000 0.032174 -0.013910 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 13 neb: final energy -75.948011884968395 neb: running bead 14 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.587D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223705 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1193002 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9649000628 2.49D-02 1.10D-02 200.3 2 -75.9649696500 1.40D-04 6.88D-05 200.5 Total DFT energy = -75.964969649957 One electron energy = -122.275256476352 Coulomb energy = 44.987792225578 Exchange-Corr. energy = -7.549765876229 Nuclear repulsion energy = 8.872260477045 Numeric. integr. density = 9.999998484267 Total iterative time = 0.4s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.568036D-01 MO Center= 2.7D-08, 1.3D-01, 1.9D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.688861 1 O s 1 -0.228449 1 O s 2 0.218758 1 O s Vector 3 Occ=2.000000D+00 E=-5.187460D-01 MO Center= -8.8D-09, 1.3D-01, -6.6D-11, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.400641 1 O pz 9 0.333768 1 O pz 10 0.235295 2 H s 12 -0.235295 3 H s 11 0.190947 2 H s 13 -0.190947 3 H s Vector 4 Occ=2.000000D+00 E=-2.853341D-01 MO Center= -1.9D-07, 4.4D-01, 1.3D-10, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.523313 1 O py 4 0.461007 1 O py 6 0.413689 1 O s Vector 5 Occ=2.000000D+00 E=-2.460224D-01 MO Center= 1.1D-07, 3.2D-01, 1.4D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.626744 1 O px 3 0.526990 1 O px Vector 6 Occ=0.000000D+00 E= 8.618559D-02 MO Center= 3.2D-08, -1.9D-01, -1.1D-09, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.009706 1 O s 11 -0.810271 2 H s 13 -0.810271 3 H s 8 -0.399034 1 O py 4 -0.229581 1 O py Vector 7 Occ=0.000000D+00 E= 1.916426D-01 MO Center= 1.3D-08, -1.6D-01, 1.2D-09, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.047481 2 H s 13 -1.047481 3 H s 9 -0.761213 1 O pz 5 -0.365691 1 O pz Vector 8 Occ=0.000000D+00 E= 8.919272D-01 MO Center= -1.5D-08, -2.1D-01, -1.3D-09, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.931917 2 H s 12 0.931917 3 H s 11 -0.602765 2 H s 13 -0.602765 3 H s 4 0.187422 1 O py 8 0.169354 1 O py Vector 9 Occ=0.000000D+00 E= 1.005550D+00 MO Center= 2.2D-09, -2.3D-02, 1.1D-09, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.955755 2 H s 12 -0.955755 3 H s 11 -0.739932 2 H s 13 0.739932 3 H s 5 -0.326027 1 O pz 9 -0.256833 1 O pz Vector 10 Occ=0.000000D+00 E= 1.448963D+00 MO Center= 2.4D-10, 3.2D-01, 1.4D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.026367 1 O px 7 -0.968679 1 O px Vector 11 Occ=0.000000D+00 E= 1.491753D+00 MO Center= -7.3D-08, 4.2D-01, 1.4D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.081358 1 O py 4 1.016738 1 O py 10 -0.179834 2 H s 12 -0.179834 3 H s 6 0.170476 1 O s Vector 12 Occ=0.000000D+00 E= 1.718252D+00 MO Center= -3.1D-08, 4.3D-01, 1.3D-10, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.578847 1 O pz 5 -1.021329 1 O pz 11 -0.419857 2 H s 13 0.419857 3 H s 10 -0.349974 2 H s 12 0.349974 3 H s Vector 13 Occ=0.000000D+00 E= 2.711383D+00 MO Center= 9.0D-09, 1.9D-01, 1.5D-10, r^2= 7.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.911493 1 O s 2 -1.629172 1 O s 11 -0.371807 2 H s 13 -0.371807 3 H s 8 -0.319411 1 O py 10 -0.189433 2 H s 12 -0.189433 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -0.000000 0.604837 0.000000 0.000000 -0.039900 -0.000000 2 H 0.000000 -0.284270 1.642221 -0.000000 0.019950 0.019311 3 H 0.000000 -0.284270 -1.642221 -0.000000 0.019950 -0.019311 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 14 neb: final energy -75.964969649957268 neb: running bead 15 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.533D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223705 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1193002 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9719980582 1.09D-02 5.57D-03 201.2 2 -75.9720082577 3.37D-05 1.92D-05 201.4 Total DFT energy = -75.972008257737 One electron energy = -122.144341698255 Coulomb energy = 44.881395997504 Exchange-Corr. energy = -7.543767272882 Nuclear repulsion energy = 8.834704715896 Numeric. integr. density = 9.999998934375 Total iterative time = 0.7s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.669117D-01 MO Center= -2.0D-08, 1.3D-01, 3.4D-10, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.687943 1 O s 1 -0.227447 1 O s 2 0.217797 1 O s Vector 3 Occ=2.000000D+00 E=-5.048292D-01 MO Center= 6.3D-09, 1.1D-01, -1.2D-11, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.403721 1 O pz 9 0.339876 1 O pz 10 0.233329 2 H s 12 -0.233329 3 H s 11 0.201559 2 H s 13 -0.201559 3 H s Vector 4 Occ=2.000000D+00 E=-3.081484D-01 MO Center= 1.1D-07, 4.4D-01, 3.9D-10, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.494448 1 O py 6 0.451014 1 O s 4 0.447184 1 O py Vector 5 Occ=2.000000D+00 E=-2.522169D-01 MO Center= -4.4D-08, 3.4D-01, 3.8D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.624740 1 O px 3 0.529111 1 O px Vector 6 Occ=0.000000D+00 E= 8.733506D-02 MO Center= -2.1D-08, -2.6D-01, -4.8D-10, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.973294 1 O s 11 -0.805769 2 H s 13 -0.805769 3 H s 8 -0.444132 1 O py 4 -0.253609 1 O py Vector 7 Occ=0.000000D+00 E= 1.828020D-01 MO Center= -7.7D-09, -2.1D-01, 4.3D-10, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.038247 2 H s 13 -1.038247 3 H s 9 -0.744175 1 O pz 5 -0.370719 1 O pz Vector 8 Occ=0.000000D+00 E= 9.375057D-01 MO Center= 5.2D-09, -2.6D-01, -1.1D-08, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.936895 2 H s 12 0.936895 3 H s 11 -0.587228 2 H s 13 -0.587228 3 H s 4 0.256363 1 O py 8 0.161791 1 O py Vector 9 Occ=0.000000D+00 E= 9.512416D-01 MO Center= -2.3D-09, -8.4D-02, 1.1D-08, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.947612 2 H s 12 -0.947612 3 H s 11 -0.788514 2 H s 13 0.788514 3 H s 5 -0.258161 1 O pz 9 -0.252039 1 O pz Vector 10 Occ=0.000000D+00 E= 1.442930D+00 MO Center= -2.8D-11, 3.4D-01, 3.8D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.025275 1 O px 7 -0.969972 1 O px Vector 11 Occ=0.000000D+00 E= 1.508800D+00 MO Center= 4.9D-08, 4.7D-01, 3.6D-10, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.128197 1 O py 4 -1.002279 1 O py 10 0.252441 2 H s 12 0.252441 3 H s 6 -0.166188 1 O s Vector 12 Occ=0.000000D+00 E= 1.672372D+00 MO Center= 2.0D-08, 4.2D-01, 5.0D-10, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.484771 1 O pz 5 -1.030783 1 O pz 11 -0.435910 2 H s 13 0.435910 3 H s 10 -0.262033 2 H s 12 0.262033 3 H s Vector 13 Occ=0.000000D+00 E= 2.719795D+00 MO Center= -6.9D-09, 1.8D-01, 2.9D-10, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.918723 1 O s 2 -1.628336 1 O s 8 -0.405953 1 O py 11 -0.354903 2 H s 13 -0.354903 3 H s 10 -0.235315 2 H s 12 -0.235315 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 0.638004 0.000000 -0.000000 -0.017655 -0.000000 2 H -0.000000 -0.406241 1.562249 0.000000 0.008828 0.011444 3 H -0.000000 -0.406241 -1.562249 0.000000 0.008828 -0.011444 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 15 neb: final energy -75.972008257736576 neb: running bead 16 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.581D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223705 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1193002 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9739613287 4.18D-03 2.51D-03 201.8 2 -75.9739629462 1.12D-05 6.56D-06 202.1 Total DFT energy = -75.973962946193 One electron energy = -122.082993012086 Coulomb energy = 44.821622706034 Exchange-Corr. energy = -7.540431905410 Nuclear repulsion energy = 8.827839265269 Numeric. integr. density = 10.000001607115 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.753413D-01 MO Center= -2.2D-08, 9.2D-02, 6.3D-10, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.685655 1 O s 1 -0.226408 1 O s 2 0.216813 1 O s Vector 3 Occ=2.000000D+00 E=-4.927053D-01 MO Center= 8.5D-09, 7.3D-02, -1.7D-10, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.407000 1 O pz 9 0.346002 1 O pz 10 0.231145 2 H s 12 -0.231145 3 H s 11 0.211259 2 H s 13 -0.211259 3 H s Vector 4 Occ=2.000000D+00 E=-3.263509D-01 MO Center= 1.3D-07, 4.1D-01, 5.4D-10, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.475615 1 O s 8 0.472890 1 O py 4 0.436873 1 O py Vector 5 Occ=2.000000D+00 E=-2.566998D-01 MO Center= -6.3D-08, 3.2D-01, 6.5D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623412 1 O px 3 0.530513 1 O px Vector 6 Occ=0.000000D+00 E= 8.710603D-02 MO Center= -2.7D-08, -3.4D-01, -1.2D-09, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.947071 1 O s 11 -0.799508 2 H s 13 -0.799508 3 H s 8 -0.473171 1 O py 4 -0.268865 1 O py Vector 7 Occ=0.000000D+00 E= 1.766387D-01 MO Center= -9.1D-09, -2.7D-01, 1.4D-09, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.039324 2 H s 13 -1.039324 3 H s 9 -0.730095 1 O pz 5 -0.372865 1 O pz Vector 8 Occ=0.000000D+00 E= 9.140296D-01 MO Center= -3.9D-09, -1.7D-01, -4.1D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.938060 2 H s 12 -0.938060 3 H s 11 -0.830328 2 H s 13 0.830328 3 H s 9 -0.239443 1 O pz 5 -0.212474 1 O pz Vector 9 Occ=0.000000D+00 E= 9.733949D-01 MO Center= 1.8D-08, -3.1D-01, 3.2D-09, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.936559 2 H s 12 0.936559 3 H s 11 -0.577452 2 H s 13 -0.577452 3 H s 4 0.316889 1 O py Vector 10 Occ=0.000000D+00 E= 1.438674D+00 MO Center= 3.3D-09, 3.2D-01, 6.5D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024550 1 O px 7 -0.970826 1 O px Vector 11 Occ=0.000000D+00 E= 1.527168D+00 MO Center= 6.3D-08, 4.8D-01, 6.5D-10, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.167641 1 O py 4 -0.985145 1 O py 10 0.317391 2 H s 12 0.317391 3 H s 6 -0.155763 1 O s Vector 12 Occ=0.000000D+00 E= 1.645172D+00 MO Center= 2.5D-08, 3.8D-01, 8.4D-10, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.424711 1 O pz 5 -1.034510 1 O pz 11 -0.453461 2 H s 13 0.453461 3 H s 10 -0.204189 2 H s 12 0.204189 3 H s Vector 13 Occ=0.000000D+00 E= 2.729648D+00 MO Center= -1.3D-08, 1.3D-01, 4.8D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.926175 1 O s 2 -1.626606 1 O s 8 -0.479567 1 O py 11 -0.339791 2 H s 13 -0.339791 3 H s 10 -0.277190 2 H s 12 -0.277190 3 H s 4 0.154922 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 0.601184 0.000000 -0.000000 -0.000100 -0.000000 2 H -0.000000 -0.556229 1.486842 0.000000 0.000050 0.000768 3 H -0.000000 -0.556229 -1.486842 0.000000 0.000050 -0.000768 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 16 neb: final energy -75.973962946192586 neb: running bead 17 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.698D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223705 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1193002 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9739644375 3.83D-04 1.81D-04 202.4 Total DFT energy = -75.973964437492 One electron energy = -122.089345349085 Coulomb energy = 44.824744430040 Exchange-Corr. energy = -7.540727972176 Nuclear repulsion energy = 8.831364453729 Numeric. integr. density = 10.000001594123 Total iterative time = 0.2s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.755357D-01 MO Center= 7.8D-09, 2.6D-02, 5.2D-10, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.685506 1 O s 1 -0.226381 1 O s 2 0.216791 1 O s Vector 3 Occ=2.000000D+00 E=-4.927201D-01 MO Center= 1.4D-08, 6.7D-03, 6.0D-11, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.407095 1 O pz 9 0.345964 1 O pz 10 0.231235 2 H s 12 -0.231235 3 H s 11 0.211211 2 H s 13 -0.211211 3 H s Vector 4 Occ=2.000000D+00 E=-3.264574D-01 MO Center= 4.8D-08, 3.4D-01, 7.1D-10, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.475804 1 O s 8 0.472814 1 O py 4 0.436853 1 O py Vector 5 Occ=2.000000D+00 E=-2.567152D-01 MO Center= 2.9D-08, 2.5D-01, 6.7D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623423 1 O px 3 0.530502 1 O px Vector 6 Occ=0.000000D+00 E= 8.724927D-02 MO Center= -5.0D-09, -4.1D-01, -2.9D-09, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.947525 1 O s 11 -0.799761 2 H s 13 -0.799761 3 H s 8 -0.473234 1 O py 4 -0.268790 1 O py Vector 7 Occ=0.000000D+00 E= 1.767787D-01 MO Center= -1.5D-08, -3.3D-01, 2.6D-09, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.040068 2 H s 13 -1.040068 3 H s 9 -0.730104 1 O pz 5 -0.372773 1 O pz Vector 8 Occ=0.000000D+00 E= 9.139125D-01 MO Center= -6.4D-09, -2.3D-01, -5.4D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.938121 2 H s 12 -0.938121 3 H s 11 -0.830175 2 H s 13 0.830175 3 H s 9 -0.240373 1 O pz 5 -0.212105 1 O pz Vector 9 Occ=0.000000D+00 E= 9.740748D-01 MO Center= -7.0D-09, -3.8D-01, 4.6D-09, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.936783 2 H s 12 0.936783 3 H s 11 -0.576970 2 H s 13 -0.576970 3 H s 4 0.317466 1 O py Vector 10 Occ=0.000000D+00 E= 1.438678D+00 MO Center= 1.7D-08, 2.5D-01, 6.7D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024556 1 O px 7 -0.970820 1 O px Vector 11 Occ=0.000000D+00 E= 1.527283D+00 MO Center= 4.0D-08, 4.1D-01, 7.6D-10, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.168148 1 O py 4 -0.984979 1 O py 10 0.317952 2 H s 12 0.317952 3 H s 6 -0.156209 1 O s Vector 12 Occ=0.000000D+00 E= 1.644997D+00 MO Center= 4.0D-08, 3.2D-01, 8.1D-10, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.424557 1 O pz 5 -1.034558 1 O pz 11 -0.454280 2 H s 13 0.454280 3 H s 10 -0.203499 2 H s 12 0.203499 3 H s Vector 13 Occ=0.000000D+00 E= 2.730032D+00 MO Center= 2.6D-08, 6.6D-02, 4.8D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.927010 1 O s 2 -1.626729 1 O s 8 -0.480393 1 O py 11 -0.339912 2 H s 13 -0.339912 3 H s 10 -0.277695 2 H s 12 -0.277695 3 H s 4 0.155046 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 0.475591 0.000000 -0.000000 -0.000223 -0.000000 2 H -0.000000 -0.682219 1.485619 0.000000 0.000111 0.000420 3 H -0.000000 -0.682219 -1.485619 0.000000 0.000111 -0.000420 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 17 neb: final energy -75.973964437491759 neb: running bead 18 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.573D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223705 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1193002 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9739631131 2.29D-03 1.07D-03 202.8 2 -75.9739634793 6.93D-06 3.89D-06 203.1 Total DFT energy = -75.973963479328 One electron energy = -122.097373025850 Coulomb energy = 44.827035146945 Exchange-Corr. energy = -7.541023835733 Nuclear repulsion energy = 8.837398235309 Numeric. integr. density = 10.000001501987 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.762931D-01 MO Center= -2.0D-08, -4.3D-02, 8.5D-10, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.685166 1 O s 1 -0.226294 1 O s 2 0.216706 1 O s Vector 3 Occ=2.000000D+00 E=-4.923024D-01 MO Center= 7.8D-09, -6.2D-02, 2.4D-11, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.407354 1 O pz 9 0.346228 1 O pz 10 0.231195 2 H s 12 -0.231195 3 H s 11 0.211644 2 H s 13 -0.211644 3 H s Vector 4 Occ=2.000000D+00 E=-3.274378D-01 MO Center= 1.2D-07, 2.8D-01, 7.6D-10, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.477202 1 O s 8 0.471723 1 O py 4 0.436359 1 O py Vector 5 Occ=2.000000D+00 E=-2.569972D-01 MO Center= -5.7D-08, 1.8D-01, 8.0D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623377 1 O px 3 0.530551 1 O px Vector 6 Occ=0.000000D+00 E= 8.741566D-02 MO Center= -2.4D-08, -4.8D-01, -1.7D-09, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.947146 1 O s 11 -0.799826 2 H s 13 -0.799826 3 H s 8 -0.474472 1 O py 4 -0.269323 1 O py Vector 7 Occ=0.000000D+00 E= 1.767540D-01 MO Center= -8.4D-09, -4.0D-01, 1.4D-09, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.041512 2 H s 13 -1.041512 3 H s 9 -0.729548 1 O pz 5 -0.372712 1 O pz Vector 8 Occ=0.000000D+00 E= 9.123420D-01 MO Center= -3.6D-09, -3.0D-01, -1.4D-08, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.937823 2 H s 12 -0.937823 3 H s 11 -0.831661 2 H s 13 0.831661 3 H s 9 -0.241211 1 O pz 5 -0.209801 1 O pz Vector 9 Occ=0.000000D+00 E= 9.765395D-01 MO Center= 1.7D-08, -4.5D-01, 1.3D-08, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.937033 2 H s 12 0.937033 3 H s 11 -0.575869 2 H s 13 -0.575869 3 H s 4 0.320937 1 O py Vector 10 Occ=0.000000D+00 E= 1.438442D+00 MO Center= 2.6D-09, 1.8D-01, 8.0D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024531 1 O px 7 -0.970849 1 O px Vector 11 Occ=0.000000D+00 E= 1.528199D+00 MO Center= 5.8D-08, 3.4D-01, 5.2D-10, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.170595 1 O py 4 -0.983891 1 O py 10 0.321579 2 H s 12 0.321579 3 H s 6 -0.156410 1 O s Vector 12 Occ=0.000000D+00 E= 1.643708D+00 MO Center= 2.3D-08, 2.5D-01, 1.2D-09, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.422167 1 O pz 5 -1.034742 1 O pz 11 -0.456445 2 H s 13 0.456445 3 H s 10 -0.200299 2 H s 12 0.200299 3 H s Vector 13 Occ=0.000000D+00 E= 2.731014D+00 MO Center= -1.2D-08, -3.5D-03, 6.3D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.928721 1 O s 2 -1.626838 1 O s 8 -0.484769 1 O py 11 -0.339482 2 H s 13 -0.339482 3 H s 10 -0.280293 2 H s 12 -0.280293 3 H s 4 0.156270 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 0.347472 0.000000 0.000000 0.000001 0.000000 2 H -0.000000 -0.815287 1.480384 -0.000000 -0.000001 -0.000727 3 H -0.000000 -0.815287 -1.480384 -0.000000 -0.000001 0.000727 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 18 neb: final energy -75.973963479328361 neb: running bead 19 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.722D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223705 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1193002 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9738956466 2.36D-02 1.13D-02 203.9 2 -75.9739375996 8.42D-05 5.69D-05 204.1 Total DFT energy = -75.973937599639 One electron energy = -122.137703222978 Coulomb energy = 44.845799057779 Exchange-Corr. energy = -7.542784523606 Nuclear repulsion energy = 8.860751089166 Numeric. integr. density = 10.000001404519 Total iterative time = 0.9s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.776996D-01 MO Center= -3.3D-08, -1.1D-01, 3.1D-10, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.684299 1 O s 1 -0.226140 1 O s 2 0.216559 1 O s Vector 3 Occ=2.000000D+00 E=-4.926970D-01 MO Center= 1.5D-08, -1.3D-01, -2.2D-11, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.407814 1 O pz 9 0.346034 1 O pz 10 0.231599 2 H s 12 -0.231599 3 H s 11 0.211463 2 H s 13 -0.211463 3 H s Vector 4 Occ=2.000000D+00 E=-3.281355D-01 MO Center= 2.5D-07, 2.1D-01, 3.9D-10, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.478561 1 O s 8 0.471160 1 O py 4 0.436212 1 O py Vector 5 Occ=2.000000D+00 E=-2.572675D-01 MO Center= -1.2D-07, 1.2D-01, 3.9D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623422 1 O px 3 0.530503 1 O px Vector 6 Occ=0.000000D+00 E= 8.827909D-02 MO Center= -6.2D-08, -5.5D-01, -6.2D-10, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.950110 1 O s 11 -0.801454 2 H s 13 -0.801454 3 H s 8 -0.474764 1 O py 4 -0.268913 1 O py Vector 7 Occ=0.000000D+00 E= 1.776585D-01 MO Center= -1.7D-08, -4.7D-01, 5.6D-10, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.046313 2 H s 13 -1.046313 3 H s 9 -0.729771 1 O pz 5 -0.372202 1 O pz Vector 8 Occ=0.000000D+00 E= 9.118993D-01 MO Center= -6.9D-09, -3.7D-01, -1.8D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.938361 2 H s 12 -0.938361 3 H s 11 -0.830181 2 H s 13 0.830181 3 H s 9 -0.247320 1 O pz 5 -0.207787 1 O pz Vector 9 Occ=0.000000D+00 E= 9.805893D-01 MO Center= 3.4D-08, -5.1D-01, 1.3D-09, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.938508 2 H s 12 0.938508 3 H s 11 -0.572877 2 H s 13 -0.572877 3 H s 4 0.324185 1 O py Vector 10 Occ=0.000000D+00 E= 1.438305D+00 MO Center= 1.1D-08, 1.2D-01, 3.9D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024556 1 O px 7 -0.970820 1 O px Vector 11 Occ=0.000000D+00 E= 1.528496D+00 MO Center= 1.1D-07, 2.8D-01, 4.2D-10, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.173564 1 O py 4 -0.982944 1 O py 10 0.324619 2 H s 12 0.324619 3 H s 6 -0.159508 1 O s Vector 12 Occ=0.000000D+00 E= 1.642680D+00 MO Center= 4.4D-08, 1.8D-01, 4.9D-10, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.421773 1 O pz 5 -1.035051 1 O pz 11 -0.461694 2 H s 13 0.461694 3 H s 10 -0.196439 2 H s 12 0.196439 3 H s Vector 13 Occ=0.000000D+00 E= 2.733210D+00 MO Center= -2.6D-08, -7.3D-02, 2.7D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.934220 1 O s 2 -1.627676 1 O s 8 -0.489387 1 O py 11 -0.340486 2 H s 13 -0.340486 3 H s 10 -0.283169 2 H s 12 -0.283169 3 H s 4 0.156791 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 0.217910 0.000000 0.000000 -0.001601 -0.000000 2 H -0.000000 -0.946140 1.473259 -0.000000 0.000801 -0.003055 3 H -0.000000 -0.946140 -1.473259 -0.000000 0.000801 0.003055 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 19 neb: final energy -75.973937599638916 neb: reducing timestep= 0.50000000000000000 neb: sum0,sum0_old= 1.1214320402133049E-002 3.4909691122608092E-003 1 F 0.50000000000000000 neb: s=g and itm reset to 0 neb: ||,= 2.9542211800493243E-003 3.4909691122608092E-003 neb: running internal beads neb: running bead 2 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.751D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223705 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1193002 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9738635614 1.13D-02 5.43D-03 204.7 2 -75.9738732030 3.47D-05 1.82D-05 204.9 Total DFT energy = -75.973873203017 One electron energy = -122.204620312230 Coulomb energy = 44.879327804948 Exchange-Corr. energy = -7.545780097824 Nuclear repulsion energy = 8.897199402089 Numeric. integr. density = 10.000001373604 Total iterative time = 0.6s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.791981D-01 MO Center= -3.6D-08, 1.2D-01, 3.3D-10, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.683187 1 O s 1 -0.225997 1 O s 2 0.216425 1 O s Vector 3 Occ=2.000000D+00 E=-4.943369D-01 MO Center= 1.7D-08, 1.3D-01, 1.9D-11, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.408261 1 O pz 9 0.345212 1 O pz 10 0.232428 2 H s 12 -0.232428 3 H s 11 0.210284 2 H s 13 -0.210284 3 H s Vector 4 Occ=2.000000D+00 E=-3.277606D-01 MO Center= 2.8D-07, -2.1D-01, 4.3D-10, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 -0.478814 1 O s 8 0.471985 1 O py 4 0.436770 1 O py Vector 5 Occ=2.000000D+00 E=-2.573374D-01 MO Center= -1.3D-07, -1.1D-01, 4.0D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623589 1 O px 3 0.530327 1 O px Vector 6 Occ=0.000000D+00 E= 8.972141D-02 MO Center= -6.9D-08, 5.5D-01, -9.5D-10, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.956775 1 O s 11 -0.804640 2 H s 13 -0.804640 3 H s 8 0.473108 1 O py 4 0.267161 1 O py Vector 7 Occ=0.000000D+00 E= 1.795142D-01 MO Center= -1.8D-08, 4.8D-01, 8.3D-10, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.053358 2 H s 13 -1.053358 3 H s 9 -0.731229 1 O pz 5 -0.371272 1 O pz Vector 8 Occ=0.000000D+00 E= 9.139460D-01 MO Center= -6.9D-09, 3.6D-01, -2.3D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.940074 2 H s 12 -0.940074 3 H s 11 -0.824255 2 H s 13 0.824255 3 H s 9 -0.258339 1 O pz 5 -0.207916 1 O pz Vector 9 Occ=0.000000D+00 E= 9.842600D-01 MO Center= 3.8D-08, 5.1D-01, 1.8D-09, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.941103 2 H s 12 0.941103 3 H s 11 -0.568789 2 H s 13 -0.568789 3 H s 4 -0.324280 1 O py 8 -0.154687 1 O py Vector 10 Occ=0.000000D+00 E= 1.438424D+00 MO Center= 1.1D-08, -1.1D-01, 4.0D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024646 1 O px 7 -0.970713 1 O px Vector 11 Occ=0.000000D+00 E= 1.527316D+00 MO Center= 1.2D-07, -2.7D-01, 4.0D-10, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.174994 1 O py 4 -0.983091 1 O py 10 -0.323962 2 H s 12 -0.323962 3 H s 6 0.165494 1 O s Vector 12 Occ=0.000000D+00 E= 1.642914D+00 MO Center= 4.7D-08, -1.7D-01, 5.2D-10, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.425387 1 O pz 5 -1.035366 1 O pz 11 -0.468391 2 H s 13 0.468391 3 H s 10 -0.194484 2 H s 12 0.194484 3 H s Vector 13 Occ=0.000000D+00 E= 2.735770D+00 MO Center= -2.8D-08, 7.5D-02, 2.9D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.942262 1 O s 2 -1.629183 1 O s 8 0.490536 1 O py 11 -0.343377 2 H s 13 -0.343377 3 H s 10 -0.284114 2 H s 12 -0.284114 3 H s 4 -0.155552 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.212108 0.000000 0.000000 0.005479 -0.000000 2 H -0.000000 0.945360 1.468568 -0.000000 -0.002740 -0.005735 3 H -0.000000 0.945360 -1.468568 -0.000000 -0.002740 0.005735 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 2 neb: final energy -75.973873203017462 neb: running bead 3 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.573D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223705 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1193002 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9739606028 7.68D-04 3.21D-04 205.7 2 -75.9739606381 2.27D-05 1.07D-05 205.9 Total DFT energy = -75.973960638120 One electron energy = -122.102268172888 Coulomb energy = 44.829091036789 Exchange-Corr. energy = -7.541231802327 Nuclear repulsion energy = 8.840448300306 Numeric. integr. density = 10.000001473590 Total iterative time = 0.8s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.765425D-01 MO Center= -2.1D-08, 4.5D-02, 5.9D-10, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.685030 1 O s 1 -0.226265 1 O s 2 0.216678 1 O s Vector 3 Occ=2.000000D+00 E=-4.922539D-01 MO Center= 7.9D-09, 6.3D-02, 5.8D-11, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.407443 1 O pz 9 0.346260 1 O pz 10 0.231227 2 H s 12 -0.231227 3 H s 11 0.211698 2 H s 13 -0.211698 3 H s Vector 4 Occ=2.000000D+00 E=-3.276694D-01 MO Center= 1.2D-07, -2.7D-01, 8.0D-10, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 -0.477565 1 O s 8 0.471483 1 O py 4 0.436257 1 O py Vector 5 Occ=2.000000D+00 E=-2.570651D-01 MO Center= -5.7D-08, -1.8D-01, 7.4D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623372 1 O px 3 0.530556 1 O px Vector 6 Occ=0.000000D+00 E= 8.752013D-02 MO Center= -2.5D-08, 4.8D-01, -1.5D-09, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.947328 1 O s 11 -0.799975 2 H s 13 -0.799975 3 H s 8 0.474719 1 O py 4 0.269381 1 O py Vector 7 Occ=0.000000D+00 E= 1.768280D-01 MO Center= -8.5D-09, 4.0D-01, 1.3D-09, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.042182 2 H s 13 -1.042182 3 H s 9 -0.729465 1 O pz 5 -0.372653 1 O pz Vector 8 Occ=0.000000D+00 E= 9.120217D-01 MO Center= -3.7D-09, 3.0D-01, -3.9D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.937811 2 H s 12 -0.937811 3 H s 11 -0.831811 2 H s 13 0.831811 3 H s 9 -0.241875 1 O pz 5 -0.209217 1 O pz Vector 9 Occ=0.000000D+00 E= 9.773281D-01 MO Center= 1.7D-08, 4.5D-01, 3.1D-09, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.937201 2 H s 12 0.937201 3 H s 11 -0.575418 2 H s 13 -0.575418 3 H s 4 -0.321839 1 O py Vector 10 Occ=0.000000D+00 E= 1.438394D+00 MO Center= 2.6D-09, -1.8D-01, 7.4D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024528 1 O px 7 -0.970853 1 O px Vector 11 Occ=0.000000D+00 E= 1.528398D+00 MO Center= 5.9D-08, -3.4D-01, 7.8D-10, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.171288 1 O py 4 -0.983614 1 O py 10 -0.322494 2 H s 12 -0.322494 3 H s 6 0.156704 1 O s Vector 12 Occ=0.000000D+00 E= 1.643394D+00 MO Center= 2.3D-08, -2.5D-01, 9.5D-10, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.421700 1 O pz 5 -1.034800 1 O pz 11 -0.457277 2 H s 13 0.457277 3 H s 10 -0.199394 2 H s 12 0.199394 3 H s Vector 13 Occ=0.000000D+00 E= 2.731383D+00 MO Center= -1.2D-08, 4.8D-03, 5.1D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.929491 1 O s 2 -1.626927 1 O s 8 0.485954 1 O py 11 -0.339486 2 H s 13 -0.339486 3 H s 10 -0.281008 2 H s 12 -0.281008 3 H s 4 -0.156537 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.345377 0.000000 0.000000 0.000078 0.000000 2 H -0.000000 0.818391 1.478832 -0.000000 -0.000039 -0.001127 3 H -0.000000 0.818391 -1.478832 -0.000000 -0.000039 0.001127 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 3 neb: final energy -75.973960638120303 neb: running bead 4 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.800D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223705 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1193002 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9739652154 2.01D-04 1.25D-04 206.1 Total DFT energy = -75.973965215410 One electron energy = -122.090521246521 Coulomb energy = 44.824928158900 Exchange-Corr. energy = -7.540755536645 Nuclear repulsion energy = 8.832383408855 Numeric. integr. density = 10.000001578345 Total iterative time = 0.1s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.756811D-01 MO Center= 1.8D-08, -2.3D-02, 5.0D-10, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.685448 1 O s 1 -0.226366 1 O s 2 0.216774 1 O s Vector 3 Occ=2.000000D+00 E=-4.926634D-01 MO Center= 2.0D-08, -4.5D-03, 1.0D-10, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.407129 1 O pz 9 0.346019 1 O pz 10 0.231215 2 H s 12 -0.231215 3 H s 11 0.211299 2 H s 13 -0.211299 3 H s Vector 4 Occ=2.000000D+00 E=-3.266382D-01 MO Center= 6.9D-08, -3.4D-01, 7.5D-10, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 -0.476055 1 O s 8 0.472622 1 O py 4 0.436761 1 O py Vector 5 Occ=2.000000D+00 E=-2.567795D-01 MO Center= 4.8D-08, -2.5D-01, 6.8D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623413 1 O px 3 0.530512 1 O px Vector 6 Occ=0.000000D+00 E= 8.727060D-02 MO Center= -2.9D-08, 4.1D-01, -1.2D-09, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.947449 1 O s 11 -0.799766 2 H s 13 -0.799766 3 H s 8 0.473455 1 O py 4 0.268896 1 O py Vector 7 Occ=0.000000D+00 E= 1.767661D-01 MO Center= -2.2D-08, 3.4D-01, 9.0D-10, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.040302 2 H s 13 -1.040302 3 H s 9 -0.730009 1 O pz 5 -0.372771 1 O pz Vector 8 Occ=0.000000D+00 E= 9.136383D-01 MO Center= -9.3D-09, 2.3D-01, -3.2D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.938073 2 H s 12 -0.938073 3 H s 11 -0.830431 2 H s 13 0.830431 3 H s 9 -0.240504 1 O pz 5 -0.211708 1 O pz Vector 9 Occ=0.000000D+00 E= 9.744835D-01 MO Center= -3.3D-08, 3.8D-01, 2.5D-09, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.936826 2 H s 12 0.936826 3 H s 11 -0.576787 2 H s 13 -0.576787 3 H s 4 -0.318054 1 O py Vector 10 Occ=0.000000D+00 E= 1.438622D+00 MO Center= 5.9D-08, -2.5D-01, 6.8D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024551 1 O px 7 -0.970826 1 O px Vector 11 Occ=0.000000D+00 E= 1.527422D+00 MO Center= 6.2D-08, -4.1D-01, 7.6D-10, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.168562 1 O py 4 -0.984796 1 O py 10 -0.318571 2 H s 12 -0.318571 3 H s 6 0.156242 1 O s Vector 12 Occ=0.000000D+00 E= 1.644762D+00 MO Center= 5.9D-08, -3.1D-01, 8.6D-10, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.424151 1 O pz 5 -1.034591 1 O pz 11 -0.454649 2 H s 13 0.454649 3 H s 10 -0.202961 2 H s 12 0.202961 3 H s Vector 13 Occ=0.000000D+00 E= 2.730182D+00 MO Center= 3.0D-08, -6.3D-02, 4.6D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.927301 1 O s 2 -1.626748 1 O s 8 0.481132 1 O py 11 -0.339841 2 H s 13 -0.339841 3 H s 10 -0.278136 2 H s 12 -0.278136 3 H s 4 -0.155255 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.471805 0.000000 -0.000000 0.000216 -0.000000 2 H -0.000000 0.686845 1.484734 0.000000 -0.000108 0.000211 3 H -0.000000 0.686845 -1.484734 0.000000 -0.000108 -0.000211 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 4 neb: final energy -75.973965215410246 neb: running bead 5 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.605D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223705 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1193002 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9739541185 8.95D-04 5.24D-04 206.5 2 -75.9739541925 2.66D-05 1.13D-05 206.6 Total DFT energy = -75.973954192464 One electron energy = -122.089870229106 Coulomb energy = 44.826244914046 Exchange-Corr. energy = -7.540771640129 Nuclear repulsion energy = 8.830442762724 Numeric. integr. density = 10.000001668084 Total iterative time = 0.4s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.750813D-01 MO Center= -2.4D-08, -8.9D-02, 4.8D-10, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.685705 1 O s 1 -0.226448 1 O s 2 0.216849 1 O s Vector 3 Occ=2.000000D+00 E=-4.933647D-01 MO Center= 9.9D-09, -7.0D-02, 7.6D-11, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.406878 1 O pz 9 0.345659 1 O pz 10 0.231313 2 H s 12 -0.231313 3 H s 11 0.210725 2 H s 13 -0.210725 3 H s Vector 4 Occ=2.000000D+00 E=-3.255497D-01 MO Center= 1.6D-07, -4.1D-01, 7.0D-10, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 -0.474642 1 O s 8 0.473854 1 O py 4 0.437343 1 O py Vector 5 Occ=2.000000D+00 E=-2.565217D-01 MO Center= -8.1D-08, -3.1D-01, 6.3D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623477 1 O px 3 0.530445 1 O px Vector 6 Occ=0.000000D+00 E= 8.725429D-02 MO Center= -3.3D-08, 3.4D-01, -1.2D-09, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.948651 1 O s 11 -0.800071 2 H s 13 -0.800071 3 H s 8 0.471918 1 O py 4 0.268140 1 O py Vector 7 Occ=0.000000D+00 E= 1.770201D-01 MO Center= -1.1D-08, 2.7D-01, 9.5D-10, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.039616 2 H s 13 -1.039616 3 H s 9 -0.730813 1 O pz 5 -0.372737 1 O pz Vector 8 Occ=0.000000D+00 E= 9.156424D-01 MO Center= -4.5D-09, 1.7D-01, -3.5D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.938627 2 H s 12 -0.938627 3 H s 11 -0.828057 2 H s 13 0.828057 3 H s 9 -0.240927 1 O pz 5 -0.214281 1 O pz Vector 9 Occ=0.000000D+00 E= 9.721921D-01 MO Center= 2.4D-08, 3.1D-01, 2.8D-09, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.936851 2 H s 12 0.936851 3 H s 11 -0.577511 2 H s 13 -0.577511 3 H s 4 -0.314265 1 O py Vector 10 Occ=0.000000D+00 E= 1.438855D+00 MO Center= 4.9D-09, -3.1D-01, 6.3D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024585 1 O px 7 -0.970785 1 O px Vector 11 Occ=0.000000D+00 E= 1.526221D+00 MO Center= 7.4D-08, -4.7D-01, 6.9D-10, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.166048 1 O py 4 -0.985990 1 O py 10 -0.314495 2 H s 12 -0.314495 3 H s 6 0.156749 1 O s Vector 12 Occ=0.000000D+00 E= 1.646198D+00 MO Center= 2.9D-08, -3.8D-01, 8.0D-10, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.427306 1 O pz 5 -1.034427 1 O pz 11 -0.453133 2 H s 13 0.453133 3 H s 10 -0.206303 2 H s 12 0.206303 3 H s Vector 13 Occ=0.000000D+00 E= 2.729390D+00 MO Center= -1.5D-08, -1.3D-01, 4.3D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.926444 1 O s 2 -1.626817 1 O s 8 0.476455 1 O py 11 -0.340684 2 H s 13 -0.340684 3 H s 10 -0.275402 2 H s 12 -0.275402 3 H s 4 -0.153750 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.593913 0.000000 0.000000 0.001088 -0.000000 2 H -0.000000 0.558377 1.489892 -0.000000 -0.000544 0.001104 3 H -0.000000 0.558377 -1.489892 -0.000000 -0.000544 -0.001104 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 5 neb: final energy -75.973954192464092 neb: running bead 6 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.669D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223705 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1193002 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9720288656 4.95D-03 2.54D-03 206.9 2 -75.9720308710 1.42D-05 7.09D-06 207.2 Total DFT energy = -75.972030870978 One electron energy = -122.169330997313 Coulomb energy = 44.893701470266 Exchange-Corr. energy = -7.544872980633 Nuclear repulsion energy = 8.848471636702 Numeric. integr. density = 9.999999013250 Total iterative time = 0.4s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.675024D-01 MO Center= -2.9D-08, -1.2D-01, 3.9D-10, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.687534 1 O s 1 -0.227394 1 O s 2 0.217747 1 O s Vector 3 Occ=2.000000D+00 E=-5.054067D-01 MO Center= 1.2D-08, -1.1D-01, 6.6D-11, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.403931 1 O pz 9 0.339598 1 O pz 10 0.233626 2 H s 12 -0.233626 3 H s 11 0.201154 2 H s 13 -0.201154 3 H s Vector 4 Occ=2.000000D+00 E=-3.081308D-01 MO Center= 2.3D-07, -4.4D-01, 5.2D-10, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.494670 1 O py 6 -0.451121 1 O s 4 0.447334 1 O py Vector 5 Occ=2.000000D+00 E=-2.522796D-01 MO Center= -1.2D-07, -3.3D-01, 4.3D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.624795 1 O px 3 0.529053 1 O px Vector 6 Occ=0.000000D+00 E= 8.792526D-02 MO Center= -4.9D-08, 2.6D-01, -2.5D-09, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.975758 1 O s 11 -0.806981 2 H s 13 -0.806981 3 H s 8 0.443674 1 O py 4 0.253037 1 O py Vector 7 Occ=0.000000D+00 E= 1.834337D-01 MO Center= -1.5D-08, 2.1D-01, 2.2D-09, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.040807 2 H s 13 -1.040807 3 H s 9 -0.744580 1 O pz 5 -0.370341 1 O pz Vector 8 Occ=0.000000D+00 E= 9.388330D-01 MO Center= 2.4D-08, 2.6D-01, -2.0D-08, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.937795 2 H s 12 0.937795 3 H s 11 -0.585547 2 H s 13 -0.585547 3 H s 4 -0.256523 1 O py 8 -0.164166 1 O py Vector 9 Occ=0.000000D+00 E= 9.520387D-01 MO Center= -4.4D-09, 8.7D-02, 2.0D-08, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.948360 2 H s 12 -0.948360 3 H s 11 -0.786511 2 H s 13 0.786511 3 H s 5 -0.257983 1 O pz 9 -0.256380 1 O pz Vector 10 Occ=0.000000D+00 E= 1.442942D+00 MO Center= 5.9D-09, -3.3D-01, 4.3D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.025305 1 O px 7 -0.969937 1 O px Vector 11 Occ=0.000000D+00 E= 1.508534D+00 MO Center= 9.5D-08, -4.6D-01, 4.5D-10, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.128691 1 O py 4 -1.002292 1 O py 10 -0.252304 2 H s 12 -0.252304 3 H s 6 0.167992 1 O s Vector 12 Occ=0.000000D+00 E= 1.672164D+00 MO Center= 3.8D-08, -4.2D-01, 5.1D-10, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.486075 1 O pz 5 -1.030914 1 O pz 11 -0.438572 2 H s 13 0.438572 3 H s 10 -0.261053 2 H s 12 0.261053 3 H s Vector 13 Occ=0.000000D+00 E= 2.720789D+00 MO Center= -1.7D-08, -1.7D-01, 3.7D-10, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.921590 1 O s 2 -1.628852 1 O s 8 0.406651 1 O py 11 -0.355894 2 H s 13 -0.355894 3 H s 10 -0.235783 2 H s 12 -0.235783 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.628574 0.000000 0.000000 0.018846 0.000000 2 H -0.000000 0.414023 1.559833 -0.000000 -0.009423 0.010362 3 H -0.000000 0.414023 -1.559833 -0.000000 -0.009423 -0.010362 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 6 neb: final energy -75.972030870977818 neb: running bead 7 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.746D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223705 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1193002 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9645966791 1.28D-02 5.64D-03 207.5 2 -75.9646149309 4.98D-05 3.62D-05 207.7 Total DFT energy = -75.964614930938 One electron energy = -122.317398239360 Coulomb energy = 45.010369304111 Exchange-Corr. energy = -7.551613145606 Nuclear repulsion energy = 8.894027149916 Numeric. integr. density = 9.999998737354 Total iterative time = 0.4s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.571618D-01 MO Center= -4.2D-08, -1.3D-01, 2.2D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.688320 1 O s 1 -0.228429 1 O s 2 0.218747 1 O s Vector 3 Occ=2.000000D+00 E=-5.201914D-01 MO Center= 1.7D-08, -1.2D-01, -4.9D-11, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.400868 1 O pz 9 0.333135 1 O pz 10 0.235771 2 H s 12 -0.235771 3 H s 11 0.189907 2 H s 13 -0.189907 3 H s Vector 4 Occ=2.000000D+00 E=-2.843641D-01 MO Center= 3.8D-07, -4.3D-01, 2.0D-10, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.524980 1 O py 4 0.461847 1 O py 6 -0.411684 1 O s Vector 5 Occ=2.000000D+00 E=-2.458540D-01 MO Center= -2.2D-07, -3.1D-01, 1.8D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.626908 1 O px 3 0.526817 1 O px Vector 6 Occ=0.000000D+00 E= 8.703526D-02 MO Center= -7.5D-08, 1.9D-01, -7.4D-10, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.014993 1 O s 11 -0.812186 2 H s 13 -0.812186 3 H s 8 0.396139 1 O py 4 0.227580 1 O py Vector 7 Occ=0.000000D+00 E= 1.928492D-01 MO Center= -2.4D-08, 1.7D-01, 7.7D-10, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.051470 2 H s 13 -1.051470 3 H s 9 -0.762370 1 O pz 5 -0.364821 1 O pz Vector 8 Occ=0.000000D+00 E= 8.914097D-01 MO Center= 2.3D-08, 2.1D-01, -1.3D-09, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.932686 2 H s 12 0.932686 3 H s 11 -0.601020 2 H s 13 -0.601020 3 H s 4 -0.184572 1 O py 8 -0.172351 1 O py Vector 9 Occ=0.000000D+00 E= 1.009815D+00 MO Center= -3.8D-09, 2.3D-02, 9.9D-10, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.957332 2 H s 12 -0.957332 3 H s 11 -0.735082 2 H s 13 0.735082 3 H s 5 -0.329232 1 O pz 9 -0.263017 1 O pz Vector 10 Occ=0.000000D+00 E= 1.449238D+00 MO Center= 4.5D-09, -3.1D-01, 1.8D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.026456 1 O px 7 -0.968573 1 O px Vector 11 Occ=0.000000D+00 E= 1.490878D+00 MO Center= 1.4D-07, -4.1D-01, 1.9D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.079728 1 O py 4 1.017277 1 O py 10 0.176424 2 H s 12 0.176424 3 H s 6 -0.172337 1 O s Vector 12 Occ=0.000000D+00 E= 1.720038D+00 MO Center= 5.9D-08, -4.2D-01, 2.0D-10, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.585942 1 O pz 5 -1.020876 1 O pz 11 -0.423030 2 H s 13 0.423030 3 H s 10 -0.353231 2 H s 12 0.353231 3 H s Vector 13 Occ=0.000000D+00 E= 2.712441D+00 MO Center= -2.0D-08, -1.9D-01, 1.8D-10, r^2= 7.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.914997 1 O s 2 -1.629847 1 O s 11 -0.373924 2 H s 13 -0.373924 3 H s 8 0.316477 1 O py 10 -0.188004 2 H s 12 -0.188004 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.595003 0.000000 0.000000 0.042218 -0.000000 2 H -0.000000 0.285038 1.641751 -0.000000 -0.021109 0.017929 3 H -0.000000 0.285038 -1.641751 -0.000000 -0.021109 -0.017929 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 7 neb: final energy -75.964614930938296 neb: running bead 8 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.848D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223705 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1193002 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9484652529 3.95D-03 2.21D-03 208.0 2 -75.9484661299 6.99D-06 4.32D-06 208.3 Total DFT energy = -75.948466129858 One electron energy = -122.714068266513 Coulomb energy = 45.269698470379 Exchange-Corr. energy = -7.567935991061 Nuclear repulsion energy = 9.063839657337 Numeric. integr. density = 9.999999769124 Total iterative time = 0.4s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.453447D-01 MO Center= -7.4D-08, -8.3D-02, 1.3D-10, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.685621 1 O s 1 -0.229508 1 O s 2 0.219777 1 O s Vector 3 Occ=2.000000D+00 E=-5.404228D-01 MO Center= 2.6D-08, -9.0D-02, -4.9D-11, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.399607 1 O pz 9 0.326294 1 O pz 10 0.238482 2 H s 12 -0.238482 3 H s 11 0.174597 2 H s 13 -0.174597 3 H s Vector 4 Occ=2.000000D+00 E=-2.549444D-01 MO Center= 7.7D-07, -3.5D-01, 9.6D-11, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.570826 1 O py 4 0.484360 1 O py 6 -0.330575 1 O s Vector 5 Occ=2.000000D+00 E=-2.370656D-01 MO Center= -5.0D-07, -2.3D-01, 8.5D-11, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.630403 1 O px 3 0.523105 1 O px Vector 6 Occ=0.000000D+00 E= 8.865470D-02 MO Center= -1.2D-07, 1.4D-01, -4.8D-10, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.087154 1 O s 11 -0.821069 2 H s 13 -0.821069 3 H s 8 0.306240 1 O py 4 0.176366 1 O py Vector 7 Occ=0.000000D+00 E= 2.081542D-01 MO Center= -4.6D-08, 1.4D-01, 5.2D-10, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.087203 2 H s 13 -1.087203 3 H s 9 -0.785181 1 O pz 5 -0.351725 1 O pz Vector 8 Occ=0.000000D+00 E= 8.378831D-01 MO Center= -1.8D-08, 1.8D-01, -4.9D-10, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.922214 2 H s 12 0.922214 3 H s 11 -0.617244 2 H s 13 -0.617244 3 H s 8 -0.159989 1 O py Vector 9 Occ=0.000000D+00 E= 1.107184D+00 MO Center= -9.7D-10, -3.5D-03, 3.1D-10, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.960445 2 H s 12 -0.960445 3 H s 11 -0.668536 2 H s 13 0.668536 3 H s 5 -0.445958 1 O pz 9 -0.255717 1 O pz Vector 10 Occ=0.000000D+00 E= 1.458493D+00 MO Center= 3.0D-08, -2.3D-01, 8.5D-11, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.028352 1 O px 7 -0.966302 1 O px Vector 11 Occ=0.000000D+00 E= 1.477193D+00 MO Center= 2.2D-07, -2.9D-01, 9.3D-11, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.027335 1 O py 8 -1.023345 1 O py 6 -0.159412 1 O s Vector 12 Occ=0.000000D+00 E= 1.809578D+00 MO Center= 1.1D-07, -3.6D-01, 7.4D-11, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.771907 1 O pz 5 -0.992682 1 O pz 10 -0.509707 2 H s 12 0.509707 3 H s 11 -0.425176 2 H s 13 0.425176 3 H s Vector 13 Occ=0.000000D+00 E= 2.714254D+00 MO Center= -1.7D-08, -1.4D-01, 1.0D-10, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.923335 1 O s 2 -1.631815 1 O s 11 -0.400179 2 H s 13 -0.400179 3 H s 8 0.208234 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.433832 0.000000 0.000000 0.064932 -0.000000 2 H -0.000000 0.198000 1.711136 -0.000000 -0.032466 0.012810 3 H -0.000000 0.198000 -1.711136 -0.000000 -0.032466 -0.012810 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 8 neb: final energy -75.948466129857991 neb: running bead 9 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.901D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223705 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1193002 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9322235860 7.26D-03 3.57D-03 208.6 2 -75.9322302482 2.33D-05 1.43D-05 208.9 Total DFT energy = -75.932230248200 One electron energy = -123.023759882974 Coulomb energy = 45.474129460281 Exchange-Corr. energy = -7.579254697694 Nuclear repulsion energy = 9.196654872187 Numeric. integr. density = 10.000001912582 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.331038D-01 MO Center= -7.3D-08, -4.2D-02, 6.0D-11, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.683955 1 O s 1 -0.230715 1 O s 2 0.220937 1 O s Vector 3 Occ=2.000000D+00 E=-5.535402D-01 MO Center= 3.9D-08, -5.5D-02, -3.1D-11, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.399379 1 O pz 9 0.324888 1 O pz 10 0.238287 2 H s 12 -0.238287 3 H s 11 0.163450 2 H s 13 -0.163450 3 H s Vector 4 Occ=2.000000D+00 E=-2.355757D-01 MO Center= 1.1D-06, -2.4D-01, 4.1D-11, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.609366 1 O py 4 0.504150 1 O py 6 -0.217161 1 O s Vector 5 Occ=2.000000D+00 E=-2.300162D-01 MO Center= -7.1D-07, -1.4D-01, 3.5D-11, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.633241 1 O px 3 0.520080 1 O px Vector 6 Occ=0.000000D+00 E= 9.009906D-02 MO Center= -1.3D-07, 9.4D-02, 1.8D-10, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.145026 1 O s 11 -0.823712 2 H s 13 -0.823712 3 H s 8 0.196351 1 O py 10 -0.167342 2 H s 12 -0.167342 3 H s Vector 7 Occ=0.000000D+00 E= 2.186451D-01 MO Center= -7.9D-08, 1.0D-01, -1.2D-10, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.114219 2 H s 13 -1.114219 3 H s 9 -0.801308 1 O pz 5 -0.340023 1 O pz Vector 8 Occ=0.000000D+00 E= 8.003125D-01 MO Center= -4.2D-07, 1.3D-01, -1.7D-10, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.909264 2 H s 12 0.909264 3 H s 11 -0.635789 2 H s 13 -0.635789 3 H s Vector 9 Occ=0.000000D+00 E= 1.191407D+00 MO Center= 1.1D-09, -4.9D-03, 6.7D-11, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.938989 2 H s 12 -0.938989 3 H s 11 -0.633664 2 H s 13 0.633664 3 H s 5 -0.557989 1 O pz 9 -0.187662 1 O pz Vector 10 Occ=0.000000D+00 E= 1.465985D+00 MO Center= 4.9D-07, -1.4D-01, 3.5D-11, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.029886 1 O px 7 -0.964444 1 O px Vector 11 Occ=0.000000D+00 E= 1.472466D+00 MO Center= 1.6D-07, -1.8D-01, 3.8D-11, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.030290 1 O py 8 -0.985413 1 O py Vector 12 Occ=0.000000D+00 E= 1.918471D+00 MO Center= 1.9D-07, -2.5D-01, 2.6D-11, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.961266 1 O pz 5 -0.950411 1 O pz 10 -0.675060 2 H s 12 0.675060 3 H s 11 -0.430048 2 H s 13 0.430048 3 H s Vector 13 Occ=0.000000D+00 E= 2.719769D+00 MO Center= 3.6D-08, -9.2D-02, 3.8D-11, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.928812 1 O s 2 -1.632082 1 O s 11 -0.418246 2 H s 13 -0.418246 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.264183 0.000000 0.000000 0.056174 -0.000000 2 H -0.000000 0.122301 1.753345 -0.000000 -0.028087 0.004382 3 H -0.000000 0.122301 -1.753345 -0.000000 -0.028087 -0.004382 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 9 neb: final energy -75.932230248199915 neb: running bead 10 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.897D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223705 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1193002 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9217408854 3.49D-03 2.01D-03 209.2 2 -75.9217418388 6.25D-06 2.31D-06 209.5 Total DFT energy = -75.921741838786 One electron energy = -123.205444192321 Coulomb energy = 45.592487466201 Exchange-Corr. energy = -7.585239021685 Nuclear repulsion energy = 9.276453909019 Numeric. integr. density = 10.000000829737 Total iterative time = 0.4s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.246440D-01 MO Center= -7.4D-08, -1.2D-02, -4.9D-11, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.683485 1 O s 1 -0.231693 1 O s 2 0.221929 1 O s Vector 3 Occ=2.000000D+00 E=-5.605470D-01 MO Center= 4.5D-08, -1.8D-02, 2.9D-11, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.399642 1 O pz 9 0.326216 1 O pz 10 0.236973 2 H s 12 -0.236973 3 H s 11 0.156591 2 H s 13 -0.156591 3 H s Vector 4 Occ=2.000000D+00 E=-2.267068D-01 MO Center= 1.3D-06, -8.2D-02, -1.1D-11, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.632215 1 O py 4 0.516555 1 O py Vector 5 Occ=2.000000D+00 E=-2.262006D-01 MO Center= -9.0D-07, -4.6D-02, -1.5D-11, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.634857 1 O px 3 0.518352 1 O px Vector 6 Occ=0.000000D+00 E= 9.166716D-02 MO Center= -1.3D-07, 3.2D-02, 2.2D-11, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.179321 1 O s 11 -0.823989 2 H s 13 -0.823989 3 H s 10 -0.178344 2 H s 12 -0.178344 3 H s Vector 7 Occ=0.000000D+00 E= 2.243885D-01 MO Center= -9.7D-08, 3.6D-02, -8.1D-11, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.129742 2 H s 13 -1.129742 3 H s 9 -0.810589 1 O pz 5 -0.332708 1 O pz Vector 8 Occ=0.000000D+00 E= 7.809239D-01 MO Center= -5.8D-07, 4.5D-02, 1.5D-10, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.900644 2 H s 12 0.900644 3 H s 11 -0.648413 2 H s 13 -0.648413 3 H s Vector 9 Occ=0.000000D+00 E= 1.242473D+00 MO Center= 1.6D-09, -1.6D-03, -7.8D-11, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.911060 2 H s 12 -0.911060 3 H s 5 -0.630947 1 O pz 11 -0.620953 2 H s 13 0.620953 3 H s Vector 10 Occ=0.000000D+00 E= 1.470129D+00 MO Center= 6.4D-07, -4.6D-02, -1.5D-11, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.030756 1 O px 7 -0.963381 1 O px Vector 11 Occ=0.000000D+00 E= 1.470810D+00 MO Center= 1.6D-07, -5.9D-02, -1.4D-11, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.030838 1 O py 8 -0.965621 1 O py Vector 12 Occ=0.000000D+00 E= 2.010469D+00 MO Center= 2.4D-07, -9.2D-02, 1.2D-11, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 2.095830 1 O pz 5 -0.914733 1 O pz 10 -0.792917 2 H s 12 0.792917 3 H s 11 -0.437204 2 H s 13 0.437204 3 H s Vector 13 Occ=0.000000D+00 E= 2.724248D+00 MO Center= 5.4D-08, -3.1D-02, -2.8D-11, r^2= 8.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.932553 1 O s 2 -1.632093 1 O s 11 -0.428542 2 H s 13 -0.428542 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.086690 -0.000000 -0.000000 0.021382 -0.000000 2 H -0.000000 0.040527 1.774280 0.000000 -0.010691 -0.002515 3 H -0.000000 0.040527 -1.774280 0.000000 -0.010691 0.002515 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 10 neb: final energy -75.921741838786375 neb: running bead 11 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.897D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223705 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1193002 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9216997348 3.59D-03 2.00D-03 209.8 2 -75.9217008093 6.71D-06 2.59D-06 210.0 Total DFT energy = -75.921700809339 One electron energy = -123.206209214985 Coulomb energy = 45.592965488217 Exchange-Corr. energy = -7.585263968824 Nuclear repulsion energy = 9.276806886253 Numeric. integr. density = 10.000000849575 Total iterative time = 0.4s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.246123D-01 MO Center= -7.3D-08, 1.2D-02, -5.0D-10, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.683483 1 O s 1 -0.231697 1 O s 2 0.221934 1 O s Vector 3 Occ=2.000000D+00 E=-5.605757D-01 MO Center= 4.4D-08, 1.8D-02, 3.5D-10, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.399645 1 O pz 9 0.326224 1 O pz 10 0.236967 2 H s 12 -0.236967 3 H s 11 0.156563 2 H s 13 -0.156563 3 H s Vector 4 Occ=2.000000D+00 E=-2.266784D-01 MO Center= 1.3D-06, 8.0D-02, -1.9D-10, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.632301 1 O py 4 0.516603 1 O py Vector 5 Occ=2.000000D+00 E=-2.261879D-01 MO Center= -8.9D-07, 4.5D-02, -1.9D-10, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.634863 1 O px 3 0.518346 1 O px Vector 6 Occ=0.000000D+00 E= 9.167709D-02 MO Center= -1.3D-07, -3.2D-02, 1.8D-09, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.179459 1 O s 11 -0.823993 2 H s 13 -0.823993 3 H s 10 -0.178382 2 H s 12 -0.178382 3 H s Vector 7 Occ=0.000000D+00 E= 2.244109D-01 MO Center= -9.6D-08, -3.6D-02, -2.3D-09, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.129807 2 H s 13 -1.129807 3 H s 9 -0.810625 1 O pz 5 -0.332678 1 O pz Vector 8 Occ=0.000000D+00 E= 7.808548D-01 MO Center= -5.7D-07, -4.5D-02, 1.5D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.900612 2 H s 12 0.900612 3 H s 11 -0.648458 2 H s 13 -0.648458 3 H s Vector 9 Occ=0.000000D+00 E= 1.242677D+00 MO Center= 1.5D-09, 1.6D-03, -9.1D-10, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.910929 2 H s 12 -0.910929 3 H s 5 -0.631238 1 O pz 11 -0.620912 2 H s 13 0.620912 3 H s Vector 10 Occ=0.000000D+00 E= 1.470143D+00 MO Center= 6.3D-07, 4.5D-02, -1.9D-10, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.030759 1 O px 7 -0.963377 1 O px Vector 11 Occ=0.000000D+00 E= 1.470804D+00 MO Center= 1.5D-07, 5.8D-02, -1.9D-10, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.030839 1 O py 8 -0.965549 1 O py Vector 12 Occ=0.000000D+00 E= 2.010876D+00 MO Center= 2.3D-07, 9.1D-02, 5.2D-11, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 2.096398 1 O pz 5 -0.914576 1 O pz 10 -0.793406 2 H s 12 0.793406 3 H s 11 -0.437249 2 H s 13 0.437249 3 H s Vector 13 Occ=0.000000D+00 E= 2.724269D+00 MO Center= 5.3D-08, 3.0D-02, -3.6D-10, r^2= 8.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.932576 1 O s 2 -1.632094 1 O s 11 -0.428585 2 H s 13 -0.428585 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 0.085321 -0.000000 -0.000000 -0.021066 -0.000000 2 H -0.000000 -0.039947 1.774347 0.000000 0.010533 -0.002550 3 H -0.000000 -0.039947 -1.774347 0.000000 0.010533 0.002550 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 11 neb: final energy -75.921700809339299 neb: running bead 12 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.854D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223705 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1193002 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9321073077 8.61D-03 4.35D-03 210.6 2 -75.9321157375 2.54D-05 1.52D-05 210.8 Total DFT energy = -75.932115737452 One electron energy = -123.011342858598 Coulomb energy = 45.468895790863 Exchange-Corr. energy = -7.578704976901 Nuclear repulsion energy = 9.189036307184 Numeric. integr. density = 10.000001925252 Total iterative time = 0.6s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.326330D-01 MO Center= -9.4D-08, 4.2D-02, -2.7D-10, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.684138 1 O s 1 -0.230728 1 O s 2 0.220937 1 O s Vector 3 Occ=2.000000D+00 E=-5.531695D-01 MO Center= 2.8D-08, 5.5D-02, 1.3D-10, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.399191 1 O pz 9 0.325086 1 O pz 10 0.238121 2 H s 12 -0.238121 3 H s 11 0.163644 2 H s 13 -0.163644 3 H s Vector 4 Occ=2.000000D+00 E=-2.353264D-01 MO Center= 1.1D-06, 2.3D-01, -1.6D-10, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.609576 1 O py 4 0.504256 1 O py 6 0.216299 1 O s Vector 5 Occ=2.000000D+00 E=-2.298313D-01 MO Center= -8.1D-07, 1.4D-01, -1.4D-10, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.633253 1 O px 3 0.520067 1 O px Vector 6 Occ=0.000000D+00 E= 8.963554D-02 MO Center= -1.3D-07, -9.4D-02, 1.0D-09, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.143936 1 O s 11 -0.822914 2 H s 13 -0.822914 3 H s 8 -0.195555 1 O py 10 -0.167827 2 H s 12 -0.167827 3 H s Vector 7 Occ=0.000000D+00 E= 2.184861D-01 MO Center= -5.7D-08, -1.0D-01, -1.2D-09, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.113188 2 H s 13 -1.113188 3 H s 9 -0.801379 1 O pz 5 -0.340215 1 O pz Vector 8 Occ=0.000000D+00 E= 7.998356D-01 MO Center= -3.5D-08, -1.3D-01, 8.9D-10, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.908881 2 H s 12 0.908881 3 H s 11 -0.637042 2 H s 13 -0.637042 3 H s Vector 9 Occ=0.000000D+00 E= 1.190432D+00 MO Center= 6.4D-10, 4.5D-03, -5.3D-10, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.938254 2 H s 12 -0.938254 3 H s 11 -0.634306 2 H s 13 0.634306 3 H s 5 -0.557939 1 O pz 9 -0.185549 1 O pz Vector 10 Occ=0.000000D+00 E= 1.466113D+00 MO Center= 1.6D-08, 1.4D-01, -1.4D-10, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.029892 1 O px 7 -0.964437 1 O px Vector 11 Occ=0.000000D+00 E= 1.472540D+00 MO Center= 2.6D-07, 1.8D-01, -1.5D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.030294 1 O py 8 -0.985179 1 O py Vector 12 Occ=0.000000D+00 E= 1.919691D+00 MO Center= 1.4D-07, 2.5D-01, -6.2D-11, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.960352 1 O pz 5 -0.950560 1 O pz 10 -0.675411 2 H s 12 0.675411 3 H s 11 -0.428724 2 H s 13 0.428724 3 H s Vector 13 Occ=0.000000D+00 E= 2.719382D+00 MO Center= -1.4D-08, 9.1D-02, -2.1D-10, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.927426 1 O s 2 -1.631847 1 O s 11 -0.417710 2 H s 13 -0.417710 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 0.262849 -0.000000 0.000000 -0.055676 -0.000000 2 H -0.000000 -0.121912 1.755234 -0.000000 0.027838 0.005219 3 H -0.000000 -0.121912 -1.755234 -0.000000 0.027838 -0.005219 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 12 neb: final energy -75.932115737452150 neb: running bead 13 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.423D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223705 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1193002 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9482286986 3.98D-03 2.20D-03 211.2 2 -75.9482296026 7.21D-06 4.85D-06 211.5 Total DFT energy = -75.948229602573 One electron energy = -122.716071393671 Coulomb energy = 45.271561868666 Exchange-Corr. energy = -7.568000284336 Nuclear repulsion energy = 9.064280206768 Numeric. integr. density = 9.999999734758 Total iterative time = 0.4s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.451044D-01 MO Center= 1.2D-09, 8.2D-02, 1.1D-10, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.685630 1 O s 1 -0.229526 1 O s 2 0.219792 1 O s Vector 3 Occ=2.000000D+00 E=-5.405650D-01 MO Center= -1.3D-10, 9.0D-02, -1.3D-10, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.399565 1 O pz 9 0.326279 1 O pz 10 0.238463 2 H s 12 -0.238463 3 H s 11 0.174471 2 H s 13 -0.174471 3 H s Vector 4 Occ=2.000000D+00 E=-2.545929D-01 MO Center= -2.3D-09, 3.5D-01, 1.6D-11, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.571397 1 O py 4 0.484643 1 O py 6 0.329286 1 O s Vector 5 Occ=2.000000D+00 E=-2.369351D-01 MO Center= -2.0D-10, 2.3D-01, 4.1D-11, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.630444 1 O px 3 0.523061 1 O px Vector 6 Occ=0.000000D+00 E= 8.858493D-02 MO Center= 2.4D-10, -1.4D-01, -5.5D-10, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.087756 1 O s 11 -0.820980 2 H s 13 -0.820980 3 H s 8 -0.304930 1 O py 4 -0.175646 1 O py Vector 7 Occ=0.000000D+00 E= 2.082745D-01 MO Center= 2.4D-10, -1.4D-01, 7.5D-10, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.087381 2 H s 13 -1.087381 3 H s 9 -0.785425 1 O pz 5 -0.351601 1 O pz Vector 8 Occ=0.000000D+00 E= 8.371752D-01 MO Center= 5.0D-10, -1.8D-01, -4.2D-10, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.921963 2 H s 12 0.921963 3 H s 11 -0.617721 2 H s 13 -0.617721 3 H s 8 0.159329 1 O py Vector 9 Occ=0.000000D+00 E= 1.108236D+00 MO Center= 4.9D-12, 3.5D-03, 2.6D-10, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.960176 2 H s 12 -0.960176 3 H s 11 -0.668077 2 H s 13 0.668077 3 H s 5 -0.447520 1 O pz 9 -0.254660 1 O pz Vector 10 Occ=0.000000D+00 E= 1.458619D+00 MO Center= 3.5D-10, 2.3D-01, 4.1D-11, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.028374 1 O px 7 -0.966275 1 O px Vector 11 Occ=0.000000D+00 E= 1.477106D+00 MO Center= -1.2D-09, 2.9D-01, 7.9D-11, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.027404 1 O py 8 -1.022700 1 O py 6 0.158898 1 O s Vector 12 Occ=0.000000D+00 E= 1.811039D+00 MO Center= -5.6D-10, 3.6D-01, -5.9D-11, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.774245 1 O pz 5 -0.992201 1 O pz 10 -0.511979 2 H s 12 0.511979 3 H s 11 -0.424920 2 H s 13 0.424920 3 H s Vector 13 Occ=0.000000D+00 E= 2.714221D+00 MO Center= -1.5D-10, 1.4D-01, 1.0D-10, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.923130 1 O s 2 -1.631776 1 O s 11 -0.400351 2 H s 13 -0.400351 3 H s 8 -0.206871 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -0.000000 0.431577 0.000000 0.000000 -0.064931 -0.000000 2 H 0.000000 -0.197028 1.712187 -0.000000 0.032466 0.012862 3 H 0.000000 -0.197028 -1.712187 -0.000000 0.032466 -0.012862 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 13 neb: final energy -75.948229602573420 neb: running bead 14 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.613D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223705 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1193002 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9643408477 1.25D-02 5.54D-03 212.0 2 -75.9643582135 4.82D-05 3.49D-05 212.3 Total DFT energy = -75.964358213499 One electron energy = -122.322602296995 Coulomb energy = 45.014150933762 Exchange-Corr. energy = -7.551837504532 Nuclear repulsion energy = 8.895930654266 Numeric. integr. density = 9.999998861952 Total iterative time = 0.6s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.569025D-01 MO Center= 2.9D-08, 1.3D-01, 2.3D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.688309 1 O s 1 -0.228452 1 O s 2 0.218769 1 O s Vector 3 Occ=2.000000D+00 E=-5.205683D-01 MO Center= -9.8D-09, 1.2D-01, -8.7D-11, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.400807 1 O pz 9 0.332986 1 O pz 10 0.235822 2 H s 12 -0.235822 3 H s 11 0.189623 2 H s 13 -0.189623 3 H s Vector 4 Occ=2.000000D+00 E=-2.837504D-01 MO Center= -2.1D-07, 4.3D-01, 1.4D-10, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.525815 1 O py 4 0.462250 1 O py 6 0.410481 1 O s Vector 5 Occ=2.000000D+00 E=-2.456785D-01 MO Center= 1.2D-07, 3.1D-01, 1.5D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.626969 1 O px 3 0.526752 1 O px Vector 6 Occ=0.000000D+00 E= 8.701262D-02 MO Center= 3.8D-08, -1.9D-01, -8.5D-10, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.016138 1 O s 11 -0.812304 2 H s 13 -0.812304 3 H s 8 -0.394714 1 O py 4 -0.226799 1 O py Vector 7 Occ=0.000000D+00 E= 1.931165D-01 MO Center= 1.4D-08, -1.7D-01, 9.7D-10, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.051924 2 H s 13 -1.051924 3 H s 9 -0.762828 1 O pz 5 -0.364633 1 O pz Vector 8 Occ=0.000000D+00 E= 8.902290D-01 MO Center= -1.5D-08, -2.1D-01, -1.5D-09, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.932498 2 H s 12 0.932498 3 H s 11 -0.601432 2 H s 13 -0.601432 3 H s 4 0.182841 1 O py 8 0.172349 1 O py Vector 9 Occ=0.000000D+00 E= 1.011460D+00 MO Center= 2.2D-09, -2.2D-02, 1.2D-09, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.957493 2 H s 12 -0.957493 3 H s 11 -0.733773 2 H s 13 0.733773 3 H s 5 -0.331264 1 O pz 9 -0.263041 1 O pz Vector 10 Occ=0.000000D+00 E= 1.449414D+00 MO Center= 2.6D-10, 3.1D-01, 1.5D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.026489 1 O px 7 -0.968534 1 O px Vector 11 Occ=0.000000D+00 E= 1.490512D+00 MO Center= -8.2D-08, 4.1D-01, 1.4D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.078520 1 O py 4 1.017568 1 O py 10 -0.174614 2 H s 12 -0.174614 3 H s 6 0.172308 1 O s Vector 12 Occ=0.000000D+00 E= 1.721498D+00 MO Center= -3.5D-08, 4.2D-01, 1.5D-10, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.588920 1 O pz 5 -1.020514 1 O pz 11 -0.422775 2 H s 13 0.422775 3 H s 10 -0.355895 2 H s 12 0.355895 3 H s Vector 13 Occ=0.000000D+00 E= 2.712321D+00 MO Center= 1.1D-08, 1.9D-01, 1.8D-10, r^2= 7.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.914926 1 O s 2 -1.629867 1 O s 11 -0.374388 2 H s 13 -0.374388 3 H s 8 -0.314234 1 O py 10 -0.186878 2 H s 12 -0.186878 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -0.000000 0.592725 0.000000 -0.000000 -0.042793 -0.000000 2 H 0.000000 -0.282834 1.643594 0.000000 0.021397 0.018017 3 H 0.000000 -0.282834 -1.643594 0.000000 0.021397 -0.018017 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 14 neb: final energy -75.964358213498926 neb: running bead 15 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.547D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223705 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1193002 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9719559848 5.46D-03 2.78D-03 212.7 2 -75.9719585448 1.57D-05 7.78D-06 213.0 Total DFT energy = -75.971958544768 One electron energy = -122.170844136677 Coulomb energy = 44.895054523322 Exchange-Corr. energy = -7.544948126113 Nuclear repulsion energy = 8.848779194700 Numeric. integr. density = 9.999998934669 Total iterative time = 0.6s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.673412D-01 MO Center= -2.1D-08, 1.2D-01, 3.6D-10, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.687564 1 O s 1 -0.227412 1 O s 2 0.217764 1 O s Vector 3 Occ=2.000000D+00 E=-5.056334D-01 MO Center= 7.1D-09, 1.1D-01, -2.7D-11, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.403875 1 O pz 9 0.339490 1 O pz 10 0.233662 2 H s 12 -0.233662 3 H s 11 0.200978 2 H s 13 -0.200978 3 H s Vector 4 Occ=2.000000D+00 E=-3.077755D-01 MO Center= 1.2D-07, 4.4D-01, 4.1D-10, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.495100 1 O py 6 0.450606 1 O s 4 0.447539 1 O py Vector 5 Occ=2.000000D+00 E=-2.521885D-01 MO Center= -5.8D-08, 3.3D-01, 3.8D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.624823 1 O px 3 0.529023 1 O px Vector 6 Occ=0.000000D+00 E= 8.791692D-02 MO Center= -2.3D-08, -2.6D-01, -1.9D-09, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.976286 1 O s 11 -0.807075 2 H s 13 -0.807075 3 H s 8 -0.443055 1 O py 4 -0.252712 1 O py Vector 7 Occ=0.000000D+00 E= 1.835607D-01 MO Center= -8.7D-09, -2.1D-01, 1.8D-09, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.040862 2 H s 13 -1.040862 3 H s 9 -0.744848 1 O pz 5 -0.370282 1 O pz Vector 8 Occ=0.000000D+00 E= 9.381081D-01 MO Center= 1.0D-08, -2.6D-01, -1.4D-08, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.937756 2 H s 12 0.937756 3 H s 11 -0.585765 2 H s 13 -0.585765 3 H s 4 0.255376 1 O py 8 0.164404 1 O py Vector 9 Occ=0.000000D+00 E= 9.528260D-01 MO Center= -2.5D-09, -8.5D-02, 1.3D-08, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.948527 2 H s 12 -0.948527 3 H s 11 -0.785725 2 H s 13 0.785725 3 H s 5 -0.258950 1 O pz 9 -0.256553 1 O pz Vector 10 Occ=0.000000D+00 E= 1.443029D+00 MO Center= 5.1D-10, 3.3D-01, 3.8D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.025320 1 O px 7 -0.969919 1 O px Vector 11 Occ=0.000000D+00 E= 1.508218D+00 MO Center= 5.5D-08, 4.6D-01, 4.3D-10, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.127928 1 O py 4 -1.002576 1 O py 10 0.251085 2 H s 12 0.251085 3 H s 6 -0.168128 1 O s Vector 12 Occ=0.000000D+00 E= 1.672769D+00 MO Center= 2.2D-08, 4.2D-01, 4.5D-10, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.487374 1 O pz 5 -1.030812 1 O pz 11 -0.438264 2 H s 13 0.438264 3 H s 10 -0.262291 2 H s 12 0.262291 3 H s Vector 13 Occ=0.000000D+00 E= 2.720616D+00 MO Center= -8.5D-09, 1.7D-01, 3.2D-10, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.921444 1 O s 2 -1.628873 1 O s 8 -0.405247 1 O py 11 -0.356170 2 H s 13 -0.356170 3 H s 10 -0.235005 2 H s 12 -0.235005 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 0.629662 0.000000 -0.000000 -0.019197 -0.000000 2 H -0.000000 -0.410642 1.561207 0.000000 0.009598 0.010533 3 H -0.000000 -0.410642 -1.561207 0.000000 0.009598 -0.010533 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 15 neb: final energy -75.971958544767929 neb: running bead 16 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.668D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223703 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1192991 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9739586197 2.09D-03 1.25D-03 213.3 2 -75.9739590193 5.73D-06 3.90D-06 213.6 Total DFT energy = -75.973959019297 One electron energy = -122.085142557368 Coulomb energy = 44.823326474917 Exchange-Corr. energy = -7.540545931987 Nuclear repulsion energy = 8.828402995142 Numeric. integr. density = 10.000001641190 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.751688D-01 MO Center= -2.8D-08, 9.3D-02, 5.1D-10, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.685706 1 O s 1 -0.226433 1 O s 2 0.216836 1 O s Vector 3 Occ=2.000000D+00 E=-4.930211D-01 MO Center= 1.3D-08, 7.4D-02, 4.5D-11, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.406925 1 O pz 9 0.345835 1 O pz 10 0.231217 2 H s 12 -0.231217 3 H s 11 0.211000 2 H s 13 -0.211000 3 H s Vector 4 Occ=2.000000D+00 E=-3.259314D-01 MO Center= 2.1D-07, 4.1D-01, 6.7D-10, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.475091 1 O s 8 0.473385 1 O py 4 0.437112 1 O py Vector 5 Occ=2.000000D+00 E=-2.566037D-01 MO Center= -1.0D-07, 3.2D-01, 6.3D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623443 1 O px 3 0.530481 1 O px Vector 6 Occ=0.000000D+00 E= 8.715247D-02 MO Center= -4.8D-08, -3.4D-01, -1.4D-09, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.947762 1 O s 11 -0.799737 2 H s 13 -0.799737 3 H s 8 -0.472540 1 O py 4 -0.268518 1 O py Vector 7 Occ=0.000000D+00 E= 1.768001D-01 MO Center= -1.4D-08, -2.7D-01, 1.2D-09, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.039319 2 H s 13 -1.039319 3 H s 9 -0.730446 1 O pz 5 -0.372818 1 O pz Vector 8 Occ=0.000000D+00 E= 9.148438D-01 MO Center= -5.9D-09, -1.6D-01, -4.0D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.938324 2 H s 12 -0.938324 3 H s 11 -0.829244 2 H s 13 0.829244 3 H s 9 -0.239989 1 O pz 5 -0.213435 1 O pz Vector 9 Occ=0.000000D+00 E= 9.726732D-01 MO Center= 2.9D-08, -3.1D-01, 3.3D-09, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.936659 2 H s 12 0.936659 3 H s 11 -0.577576 2 H s 13 -0.577576 3 H s 4 0.315485 1 O py Vector 10 Occ=0.000000D+00 E= 1.438768D+00 MO Center= 8.8D-09, 3.2D-01, 6.3D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024567 1 O px 7 -0.970807 1 O px Vector 11 Occ=0.000000D+00 E= 1.526686D+00 MO Center= 9.5D-08, 4.8D-01, 6.5D-10, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.166759 1 O py 4 -0.985594 1 O py 10 0.315859 2 H s 12 0.315859 3 H s 6 -0.156160 1 O s Vector 12 Occ=0.000000D+00 E= 1.645714D+00 MO Center= 3.7D-08, 3.8D-01, 8.1D-10, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.426011 1 O pz 5 -1.034458 1 O pz 11 -0.453133 2 H s 13 0.453133 3 H s 10 -0.205359 2 H s 12 0.205359 3 H s Vector 13 Occ=0.000000D+00 E= 2.729450D+00 MO Center= -2.0D-08, 1.3D-01, 4.5D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.926139 1 O s 2 -1.626685 1 O s 8 -0.477876 1 O py 11 -0.340204 2 H s 13 -0.340204 3 H s 10 -0.276212 2 H s 12 -0.276212 3 H s 4 0.154322 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 0.601032 0.000000 0.000000 -0.000543 -0.000000 2 H -0.000000 -0.553792 1.488584 -0.000000 0.000272 0.001008 3 H -0.000000 -0.553792 -1.488584 -0.000000 0.000272 -0.001008 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 16 neb: final energy -75.973959019297268 neb: running bead 17 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.645D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223703 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1192991 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9739641659 8.99D-05 4.65D-05 214.1 Total DFT energy = -75.973964165866 One electron energy = -122.090369057800 Coulomb energy = 44.825140461912 Exchange-Corr. energy = -7.540759335128 Nuclear repulsion energy = 8.832023765150 Numeric. integr. density = 10.000001599133 Total iterative time = 0.3s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.755684D-01 MO Center= 4.2D-09, 2.5D-02, 5.5D-10, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.685511 1 O s 1 -0.226384 1 O s 2 0.216791 1 O s Vector 3 Occ=2.000000D+00 E=-4.928110D-01 MO Center= 1.2D-08, 6.3D-03, 4.2D-11, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.407074 1 O pz 9 0.345946 1 O pz 10 0.231224 2 H s 12 -0.231224 3 H s 11 0.211200 2 H s 13 -0.211200 3 H s Vector 4 Occ=2.000000D+00 E=-3.264275D-01 MO Center= 4.5D-08, 3.4D-01, 7.1D-10, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.475802 1 O s 8 0.472837 1 O py 4 0.436874 1 O py Vector 5 Occ=2.000000D+00 E=-2.567368D-01 MO Center= 2.0D-08, 2.5D-01, 6.8D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623423 1 O px 3 0.530502 1 O px Vector 6 Occ=0.000000D+00 E= 8.726816D-02 MO Center= 1.7D-09, -4.1D-01, 5.3D-10, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.947674 1 O s 11 -0.799826 2 H s 13 -0.799826 3 H s 8 -0.473158 1 O py 4 -0.268757 1 O py Vector 7 Occ=0.000000D+00 E= 1.768171D-01 MO Center= -1.3D-08, -3.3D-01, -6.4D-10, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.040163 2 H s 13 -1.040163 3 H s 9 -0.730175 1 O pz 5 -0.372770 1 O pz Vector 8 Occ=0.000000D+00 E= 9.140439D-01 MO Center= -5.3D-09, -2.3D-01, -5.3D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.938190 2 H s 12 -0.938190 3 H s 11 -0.829944 2 H s 13 0.829944 3 H s 9 -0.240597 1 O pz 5 -0.212220 1 O pz Vector 9 Occ=0.000000D+00 E= 9.740261D-01 MO Center= -2.7D-09, -3.8D-01, 4.5D-09, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.936830 2 H s 12 0.936830 3 H s 11 -0.576934 2 H s 13 -0.576934 3 H s 4 0.317304 1 O py Vector 10 Occ=0.000000D+00 E= 1.438661D+00 MO Center= 6.5D-09, 2.5D-01, 6.8D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024556 1 O px 7 -0.970820 1 O px Vector 11 Occ=0.000000D+00 E= 1.527167D+00 MO Center= 3.1D-08, 4.1D-01, 7.0D-10, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.168061 1 O py 4 -0.985031 1 O py 10 0.317747 2 H s 12 0.317747 3 H s 6 -0.156342 1 O s Vector 12 Occ=0.000000D+00 E= 1.645043D+00 MO Center= 3.4D-08, 3.2D-01, 8.9D-10, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.424790 1 O pz 5 -1.034560 1 O pz 11 -0.454351 2 H s 13 0.454351 3 H s 10 -0.203632 2 H s 12 0.203632 3 H s Vector 13 Occ=0.000000D+00 E= 2.730016D+00 MO Center= 2.4D-08, 6.5D-02, 4.1D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.927137 1 O s 2 -1.626763 1 O s 8 -0.480191 1 O py 11 -0.340015 2 H s 13 -0.340015 3 H s 10 -0.277584 2 H s 12 -0.277584 3 H s 4 0.154951 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 0.474623 0.000000 -0.000000 -0.000427 -0.000000 2 H -0.000000 -0.682738 1.485774 0.000000 0.000214 0.000390 3 H -0.000000 -0.682738 -1.485774 0.000000 0.000214 -0.000390 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 17 neb: final energy -75.973964165866050 neb: running bead 18 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.573D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223703 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1192991 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9739623424 1.15D-03 5.36D-04 214.6 2 -75.9739624336 3.46D-05 1.58D-05 214.7 Total DFT energy = -75.973962433617 One electron energy = -122.103501356362 Coulomb energy = 44.830060391033 Exchange-Corr. energy = -7.541297492790 Nuclear repulsion energy = 8.840776024502 Numeric. integr. density = 10.000001500342 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.764453D-01 MO Center= -2.1D-08, -4.3D-02, 6.2D-10, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.685062 1 O s 1 -0.226279 1 O s 2 0.216691 1 O s Vector 3 Occ=2.000000D+00 E=-4.924339D-01 MO Center= 8.0D-09, -6.2D-02, 2.6D-10, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.407400 1 O pz 9 0.346166 1 O pz 10 0.231269 2 H s 12 -0.231269 3 H s 11 0.211548 2 H s 13 -0.211548 3 H s Vector 4 Occ=2.000000D+00 E=-3.274329D-01 MO Center= 1.3D-07, 2.8D-01, 6.7D-10, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.477271 1 O s 8 0.471762 1 O py 4 0.436391 1 O py Vector 5 Occ=2.000000D+00 E=-2.570111D-01 MO Center= -5.8D-08, 1.8D-01, 7.3D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623389 1 O px 3 0.530538 1 O px Vector 6 Occ=0.000000D+00 E= 8.754961D-02 MO Center= -2.5D-08, -4.8D-01, 4.6D-09, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.947721 1 O s 11 -0.800110 2 H s 13 -0.800110 3 H s 8 -0.474367 1 O py 4 -0.269186 1 O py Vector 7 Occ=0.000000D+00 E= 1.769190D-01 MO Center= -8.6D-09, -4.0D-01, -4.8D-09, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.042174 2 H s 13 -1.042174 3 H s 9 -0.729663 1 O pz 5 -0.372628 1 O pz Vector 8 Occ=0.000000D+00 E= 9.124765D-01 MO Center= -3.7D-09, -3.0D-01, -1.3D-08, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.937963 2 H s 12 -0.937963 3 H s 11 -0.831192 2 H s 13 0.831192 3 H s 9 -0.242201 1 O pz 5 -0.209750 1 O pz Vector 9 Occ=0.000000D+00 E= 9.769285D-01 MO Center= 1.7D-08, -4.5D-01, 1.2D-08, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.937264 2 H s 12 0.937264 3 H s 11 -0.575480 2 H s 13 -0.575480 3 H s 4 0.321047 1 O py Vector 10 Occ=0.000000D+00 E= 1.438446D+00 MO Center= 2.6D-09, 1.8D-01, 7.3D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024537 1 O px 7 -0.970842 1 O px Vector 11 Occ=0.000000D+00 E= 1.528123D+00 MO Center= 6.0D-08, 3.4D-01, -1.4D-10, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.170790 1 O py 4 -0.983873 1 O py 10 0.321626 2 H s 12 0.321626 3 H s 6 -0.156935 1 O s Vector 12 Occ=0.000000D+00 E= 1.643692D+00 MO Center= 2.3D-08, 2.5D-01, 1.8D-09, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.422424 1 O pz 5 -1.034774 1 O pz 11 -0.457095 2 H s 13 0.457095 3 H s 10 -0.200041 2 H s 12 0.200041 3 H s Vector 13 Occ=0.000000D+00 E= 2.731273D+00 MO Center= -1.2D-08, -3.3D-03, 3.0D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.929476 1 O s 2 -1.626974 1 O s 8 -0.485000 1 O py 11 -0.339723 2 H s 13 -0.339723 3 H s 10 -0.280454 2 H s 12 -0.280454 3 H s 4 0.156200 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 0.347742 0.000000 0.000000 -0.000327 0.000000 2 H -0.000000 -0.814575 1.479817 -0.000000 0.000164 -0.000990 3 H -0.000000 -0.814575 -1.479817 -0.000000 0.000164 0.000990 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 18 neb: final energy -75.973962433617032 neb: running bead 19 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.824D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223703 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1192991 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9738730612 1.18D-02 5.65D-03 215.0 2 -75.9738835311 3.62D-05 1.90D-05 215.3 Total DFT energy = -75.973883531088 One electron energy = -122.198283193037 Coulomb energy = 44.876305311480 Exchange-Corr. energy = -7.545500547526 Nuclear repulsion energy = 8.893594897995 Numeric. integr. density = 10.000001389582 Total iterative time = 0.4s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.790015D-01 MO Center= -5.0D-08, -1.2D-01, 2.9D-10, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.683315 1 O s 1 -0.226017 1 O s 2 0.216444 1 O s Vector 3 Occ=2.000000D+00 E=-4.942463D-01 MO Center= 2.5D-08, -1.3D-01, 8.3D-12, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.408198 1 O pz 9 0.345258 1 O pz 10 0.232360 2 H s 12 -0.232360 3 H s 11 0.210338 2 H s 13 -0.210338 3 H s Vector 4 Occ=2.000000D+00 E=-3.276971D-01 MO Center= 4.1D-07, 2.1D-01, 4.1D-10, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.478661 1 O s 8 0.472022 1 O py 4 0.436769 1 O py Vector 5 Occ=2.000000D+00 E=-2.573066D-01 MO Center= -1.9D-07, 1.1D-01, 3.7D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623579 1 O px 3 0.530337 1 O px Vector 6 Occ=0.000000D+00 E= 8.958738D-02 MO Center= -1.1D-07, -5.5D-01, -1.2D-09, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.956263 1 O s 11 -0.804372 2 H s 13 -0.804372 3 H s 8 -0.473129 1 O py 4 -0.267258 1 O py Vector 7 Occ=0.000000D+00 E= 1.793627D-01 MO Center= -2.7D-08, -4.7D-01, 1.1D-09, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.052629 2 H s 13 -1.052629 3 H s 9 -0.731164 1 O pz 5 -0.371356 1 O pz Vector 8 Occ=0.000000D+00 E= 9.139319D-01 MO Center= -1.0D-08, -3.6D-01, 5.9D-10, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.939966 2 H s 12 -0.939966 3 H s 11 -0.824599 2 H s 13 0.824599 3 H s 9 -0.257351 1 O pz 5 -0.208131 1 O pz Vector 9 Occ=0.000000D+00 E= 9.837066D-01 MO Center= 3.4D-08, -5.1D-01, -1.1D-09, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.940862 2 H s 12 0.940862 3 H s 11 -0.569234 2 H s 13 -0.569234 3 H s 4 0.323926 1 O py 8 0.154152 1 O py Vector 10 Occ=0.000000D+00 E= 1.438435D+00 MO Center= 4.2D-08, 1.1D-01, 3.7D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024641 1 O px 7 -0.970719 1 O px Vector 11 Occ=0.000000D+00 E= 1.527321D+00 MO Center= 1.8D-07, 2.8D-01, 3.9D-10, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.174628 1 O py 4 -0.983189 1 O py 10 0.323652 2 H s 12 0.323652 3 H s 6 -0.164972 1 O s Vector 12 Occ=0.000000D+00 E= 1.643015D+00 MO Center= 7.1D-08, 1.8D-01, 4.9D-10, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.425331 1 O pz 5 -1.035322 1 O pz 11 -0.467625 2 H s 13 0.467625 3 H s 10 -0.194963 2 H s 12 0.194963 3 H s Vector 13 Occ=0.000000D+00 E= 2.735461D+00 MO Center= -3.7D-08, -7.4D-02, 2.6D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.941426 1 O s 2 -1.629048 1 O s 8 -0.490006 1 O py 11 -0.343181 2 H s 13 -0.343181 3 H s 10 -0.283778 2 H s 12 -0.283778 3 H s 4 0.155537 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 0.214563 0.000000 0.000000 -0.005182 -0.000000 2 H -0.000000 -0.942961 1.469469 -0.000000 0.002591 -0.005399 3 H -0.000000 -0.942961 -1.469469 -0.000000 0.002591 0.005399 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 19 neb: final energy -75.973883531088006 neb: sum0,sum0_old= 2.6515119840146203E-003 3.4909691122608092E-003 2 T 0.50000000000000000 neb: Path Energy # 3 ---------------------------- neb: 1 -75.970000166349976 neb: 2 -75.973873203017462 neb: 3 -75.973960638120303 neb: 4 -75.973965215410246 neb: 5 -75.973954192464092 neb: 6 -75.972030870977818 neb: 7 -75.964614930938296 neb: 8 -75.948466129857991 neb: 9 -75.932230248199915 neb: 10 -75.921741838786375 neb: 11 -75.921700809339299 neb: 12 -75.932115737452150 neb: 13 -75.948229602573420 neb: 14 -75.964358213498926 neb: 15 -75.971958544767929 neb: 16 -75.973959019297268 neb: 17 -75.973964165866050 neb: 18 -75.973962433617032 neb: 19 -75.973883531088006 neb: 20 -75.970000163960066 XYZ FILE for bead_list:bead_list ------------------------------------------ 3 energy= -75.970000166349976 O 0.000000 -0.022939 0.000000 H 0.000000 0.550469 0.754065 H 0.000000 0.550469 -0.754065 3 energy= -75.973873203017462 O 0.000000 -0.112243 0.000000 H -0.000000 0.500263 0.777133 H -0.000000 0.500263 -0.777133 3 energy= -75.973960638120303 O 0.000000 -0.182766 0.000000 H -0.000000 0.433074 0.782564 H -0.000000 0.433074 -0.782564 3 energy= -75.973965215410246 O 0.000000 -0.249668 0.000000 H -0.000000 0.363463 0.785687 H -0.000000 0.363463 -0.785687 3 energy= -75.973954192464092 O 0.000000 -0.314285 0.000000 H -0.000000 0.295481 0.788417 H -0.000000 0.295481 -0.788417 3 energy= -75.972030870977818 O 0.000000 -0.332627 0.000000 H -0.000000 0.219091 0.825428 H -0.000000 0.219091 -0.825428 3 energy= -75.964614930938296 O 0.000000 -0.314862 0.000000 H -0.000000 0.150835 0.868777 H -0.000000 0.150835 -0.868777 3 energy= -75.948466129857991 O 0.000000 -0.229574 0.000000 H -0.000000 0.104777 0.905494 H -0.000000 0.104777 -0.905494 3 energy= -75.932230248199915 O 0.000000 -0.139799 0.000000 H -0.000000 0.064719 0.927830 H -0.000000 0.064719 -0.927830 3 energy= -75.921741838786375 O 0.000000 -0.045874 -0.000000 H -0.000000 0.021446 0.938908 H -0.000000 0.021446 -0.938908 3 energy= -75.921700809339299 O 0.000000 0.045150 -0.000000 H -0.000000 -0.021139 0.938944 H -0.000000 -0.021139 -0.938944 3 energy= -75.932115737452150 O 0.000000 0.139094 -0.000000 H -0.000000 -0.064513 0.928829 H -0.000000 -0.064513 -0.928829 3 energy= -75.948229602573420 O -0.000000 0.228381 0.000000 H 0.000000 -0.104263 0.906050 H 0.000000 -0.104263 -0.906050 3 energy= -75.964358213498926 O -0.000000 0.313657 0.000000 H 0.000000 -0.149669 0.869752 H 0.000000 -0.149669 -0.869752 3 energy= -75.971958544767929 O 0.000000 0.333203 0.000000 H -0.000000 -0.217302 0.826155 H -0.000000 -0.217302 -0.826155 3 energy= -75.973959019297268 O 0.000000 0.318052 0.000000 H -0.000000 -0.293054 0.787725 H -0.000000 -0.293054 -0.787725 3 energy= -75.973964165866050 O 0.000000 0.251160 0.000000 H -0.000000 -0.361289 0.786237 H -0.000000 -0.361289 -0.786237 3 energy= -75.973962433617032 O 0.000000 0.184017 0.000000 H -0.000000 -0.431054 0.783085 H -0.000000 -0.431054 -0.783085 3 energy= -75.973883531088006 O 0.000000 0.113542 0.000000 H -0.000000 -0.498993 0.777609 H -0.000000 -0.498993 -0.777609 3 energy= -75.970000163960066 O 0.000000 0.022939 0.000000 H 0.000000 -0.550469 0.754065 H 0.000000 -0.550469 -0.754065 neb: imax,Gmax= 47 1.9389791623531164E-002 NEB Method algorithm = 0 maxiter = 30 nbeads = 20 nhist = 5 natoms = 3 stepsize = 0.500E+00 trust = 0.100E+00 kbeads = 0.100E+01 Gmax tolerance = 0.450E-02 Grms tolerance = 0.300E-02 Xmax tolerance = 0.540E-02 Xrms tolerance = 0.360E-02 Step Intrinsic E Mid-Point E Minimum E Maximum E Gmax Grms Xrms Xmax Walltime ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- -------- @neb 3 -75.960424 -75.921742 -75.973965 -75.921701 0.19390 0.00286 0.00164 0.08342 5741.4 ok ok neb: iteration # 4 1 neb: using fixed point neb: ||,= 2.5746417148870540E-003 2.6515119840146203E-003 neb: running internal beads neb: running bead 2 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.643D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223703 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1192991 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9739100224 6.75D-03 3.23D-03 216.1 2 -75.9739133747 2.08D-05 1.23D-05 216.3 Total DFT energy = -75.973913374717 One electron energy = -122.169472036286 Coulomb energy = 44.861743678351 Exchange-Corr. energy = -7.544208280911 Nuclear repulsion energy = 8.878023264128 Numeric. integr. density = 10.000001393568 Total iterative time = 0.7s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.784053D-01 MO Center= -2.7D-08, 1.2D-01, 3.5D-10, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.683772 1 O s 1 -0.226071 1 O s 2 0.216495 1 O s Vector 3 Occ=2.000000D+00 E=-4.934732D-01 MO Center= 1.1D-08, 1.3D-01, 1.7D-11, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.408026 1 O pz 9 0.345646 1 O pz 10 0.231993 2 H s 12 -0.231993 3 H s 11 0.210899 2 H s 13 -0.210899 3 H s Vector 4 Occ=2.000000D+00 E=-3.279518D-01 MO Center= 1.9D-07, -2.1D-01, 4.4D-10, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 -0.478676 1 O s 8 0.471557 1 O py 4 0.436479 1 O py Vector 5 Occ=2.000000D+00 E=-2.572961D-01 MO Center= -9.2D-08, -1.1D-01, 4.2D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623502 1 O px 3 0.530419 1 O px Vector 6 Occ=0.000000D+00 E= 8.896543D-02 MO Center= -4.2D-08, 5.5D-01, -1.0D-09, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.953282 1 O s 11 -0.802969 2 H s 13 -0.802969 3 H s 8 0.473976 1 O py 4 0.268077 1 O py Vector 7 Occ=0.000000D+00 E= 1.785429D-01 MO Center= -1.2D-08, 4.8D-01, 9.0D-10, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.049654 2 H s 13 -1.049654 3 H s 9 -0.730469 1 O pz 5 -0.371760 1 O pz Vector 8 Occ=0.000000D+00 E= 9.128688D-01 MO Center= -5.0D-09, 3.7D-01, -2.5D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.939171 2 H s 12 -0.939171 3 H s 11 -0.827378 2 H s 13 0.827378 3 H s 9 -0.252536 1 O pz 5 -0.207856 1 O pz Vector 9 Occ=0.000000D+00 E= 9.823217D-01 MO Center= 2.8D-08, 5.1D-01, 2.0D-09, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.939734 2 H s 12 0.939734 3 H s 11 -0.570944 2 H s 13 -0.570944 3 H s 4 -0.324227 1 O py 8 -0.151177 1 O py Vector 10 Occ=0.000000D+00 E= 1.438366D+00 MO Center= 5.9D-09, -1.1D-01, 4.2D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024599 1 O px 7 -0.970769 1 O px Vector 11 Occ=0.000000D+00 E= 1.527939D+00 MO Center= 8.5D-08, -2.8D-01, 4.1D-10, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.174241 1 O py 4 -0.983015 1 O py 10 -0.324304 2 H s 12 -0.324304 3 H s 6 0.162345 1 O s Vector 12 Occ=0.000000D+00 E= 1.642798D+00 MO Center= 3.3D-08, -1.8D-01, 5.5D-10, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.423499 1 O pz 5 -1.035200 1 O pz 11 -0.464862 2 H s 13 0.464862 3 H s 10 -0.195524 2 H s 12 0.195524 3 H s Vector 13 Occ=0.000000D+00 E= 2.734433D+00 MO Center= -1.9D-08, 7.5D-02, 3.0D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.938031 1 O s 2 -1.628392 1 O s 8 0.489929 1 O py 11 -0.341856 2 H s 13 -0.341856 3 H s 10 -0.283618 2 H s 12 -0.283618 3 H s 4 -0.156204 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.213302 0.000000 0.000000 0.003429 -0.000000 2 H -0.000000 0.947609 1.471042 -0.000000 -0.001715 -0.004315 3 H -0.000000 0.947609 -1.471042 -0.000000 -0.001715 0.004315 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 2 neb: final energy -75.973913374717355 neb: running bead 3 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.573D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223703 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1192991 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9739617882 7.89D-04 3.30D-04 216.7 2 -75.9739618254 2.32D-05 1.11D-05 216.9 Total DFT energy = -75.973961825403 One electron energy = -122.098030656707 Coulomb energy = 44.827065102754 Exchange-Corr. energy = -7.541043700285 Nuclear repulsion energy = 8.838047428835 Numeric. integr. density = 10.000001479241 Total iterative time = 0.4s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.764144D-01 MO Center= -2.1D-08, 4.4D-02, 5.5D-10, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.685110 1 O s 1 -0.226278 1 O s 2 0.216691 1 O s Vector 3 Occ=2.000000D+00 E=-4.921894D-01 MO Center= 7.9D-09, 6.3D-02, 8.8D-11, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.407403 1 O pz 9 0.346290 1 O pz 10 0.231178 2 H s 12 -0.231178 3 H s 11 0.211742 2 H s 13 -0.211742 3 H s Vector 4 Occ=2.000000D+00 E=-3.276309D-01 MO Center= 1.2D-07, -2.7D-01, 8.0D-10, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 -0.477462 1 O s 8 0.471505 1 O py 4 0.436258 1 O py Vector 5 Occ=2.000000D+00 E=-2.570445D-01 MO Center= -5.7D-08, -1.8D-01, 7.4D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623368 1 O px 3 0.530560 1 O px Vector 6 Occ=0.000000D+00 E= 8.742756D-02 MO Center= -2.5D-08, 4.8D-01, -1.7D-09, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.946981 1 O s 11 -0.799793 2 H s 13 -0.799793 3 H s 8 0.474733 1 O py 4 0.269445 1 O py Vector 7 Occ=0.000000D+00 E= 1.767235D-01 MO Center= -8.5D-09, 4.0D-01, 1.3D-09, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.041699 2 H s 13 -1.041699 3 H s 9 -0.729415 1 O pz 5 -0.372709 1 O pz Vector 8 Occ=0.000000D+00 E= 9.120022D-01 MO Center= -3.7D-09, 3.0D-01, -3.7D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.937736 2 H s 12 -0.937736 3 H s 11 -0.832044 2 H s 13 0.832044 3 H s 9 -0.241211 1 O pz 5 -0.209345 1 O pz Vector 9 Occ=0.000000D+00 E= 9.769748D-01 MO Center= 1.7D-08, 4.5D-01, 2.9D-09, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.937044 2 H s 12 0.937044 3 H s 11 -0.575711 2 H s 13 -0.575711 3 H s 4 -0.321621 1 O py Vector 10 Occ=0.000000D+00 E= 1.438401D+00 MO Center= 2.7D-09, -1.8D-01, 7.4D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024526 1 O px 7 -0.970855 1 O px Vector 11 Occ=0.000000D+00 E= 1.528406D+00 MO Center= 5.9D-08, -3.4D-01, 8.0D-10, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.171060 1 O py 4 -0.983673 1 O py 10 -0.322308 2 H s 12 -0.322308 3 H s 6 0.156363 1 O s Vector 12 Occ=0.000000D+00 E= 1.643458D+00 MO Center= 2.3D-08, -2.5D-01, 9.3D-10, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.421639 1 O pz 5 -1.034772 1 O pz 11 -0.456772 2 H s 13 0.456772 3 H s 10 -0.199694 2 H s 12 0.199694 3 H s Vector 13 Occ=0.000000D+00 E= 2.731176D+00 MO Center= -1.2D-08, 4.6D-03, 5.0D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.928938 1 O s 2 -1.626836 1 O s 8 0.485620 1 O py 11 -0.339352 2 H s 13 -0.339352 3 H s 10 -0.280794 2 H s 12 -0.280794 3 H s 4 -0.156529 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.345682 0.000000 0.000000 -0.000120 -0.000000 2 H -0.000000 0.818156 1.479415 -0.000000 0.000060 -0.000911 3 H -0.000000 0.818156 -1.479415 -0.000000 0.000060 0.000911 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 3 neb: final energy -75.973961825402981 neb: running bead 4 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.800D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223703 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1192991 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9739653307 3.98D-04 2.47D-04 217.3 Total DFT energy = -75.973965330690 One electron energy = -122.090502298986 Coulomb energy = 44.824905969735 Exchange-Corr. energy = -7.540753941936 Nuclear repulsion energy = 8.832384940497 Numeric. integr. density = 10.000001574725 Total iterative time = 0.2s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.756923D-01 MO Center= 1.9D-08, -2.2D-02, 5.1D-10, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.685432 1 O s 1 -0.226362 1 O s 2 0.216771 1 O s Vector 3 Occ=2.000000D+00 E=-4.926300D-01 MO Center= 2.1D-08, -3.7D-03, 1.1D-10, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.407142 1 O pz 9 0.346030 1 O pz 10 0.231222 2 H s 12 -0.231222 3 H s 11 0.211305 2 H s 13 -0.211305 3 H s Vector 4 Occ=2.000000D+00 E=-3.266693D-01 MO Center= 7.0D-08, -3.4D-01, 7.6D-10, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 -0.476078 1 O s 8 0.472605 1 O py 4 0.436744 1 O py Vector 5 Occ=2.000000D+00 E=-2.567797D-01 MO Center= 4.8D-08, -2.5D-01, 7.0D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623413 1 O px 3 0.530512 1 O px Vector 6 Occ=0.000000D+00 E= 8.727015D-02 MO Center= -2.9D-08, 4.1D-01, -1.2D-09, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.947414 1 O s 11 -0.799753 2 H s 13 -0.799753 3 H s 8 0.473501 1 O py 4 0.268913 1 O py Vector 7 Occ=0.000000D+00 E= 1.767559D-01 MO Center= -2.2D-08, 3.4D-01, 8.8D-10, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.040319 2 H s 13 -1.040319 3 H s 9 -0.729976 1 O pz 5 -0.372768 1 O pz Vector 8 Occ=0.000000D+00 E= 9.135627D-01 MO Center= -9.5D-09, 2.4D-01, -3.2D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.938047 2 H s 12 -0.938047 3 H s 11 -0.830528 2 H s 13 0.830528 3 H s 9 -0.240474 1 O pz 5 -0.211621 1 O pz Vector 9 Occ=0.000000D+00 E= 9.745604D-01 MO Center= -3.3D-08, 3.8D-01, 2.4D-09, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.936824 2 H s 12 0.936824 3 H s 11 -0.576764 2 H s 13 -0.576764 3 H s 4 -0.318179 1 O py Vector 10 Occ=0.000000D+00 E= 1.438621D+00 MO Center= 6.0D-08, -2.5D-01, 7.0D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024551 1 O px 7 -0.970826 1 O px Vector 11 Occ=0.000000D+00 E= 1.527478D+00 MO Center= 6.3D-08, -4.1D-01, 7.8D-10, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.168647 1 O py 4 -0.984757 1 O py 10 -0.318719 2 H s 12 -0.318719 3 H s 6 0.156220 1 O s Vector 12 Occ=0.000000D+00 E= 1.644717D+00 MO Center= 5.9D-08, -3.1D-01, 8.8D-10, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.424030 1 O pz 5 -1.034595 1 O pz 11 -0.454689 2 H s 13 0.454689 3 H s 10 -0.202842 2 H s 12 0.202842 3 H s Vector 13 Occ=0.000000D+00 E= 2.730214D+00 MO Center= 3.1D-08, -6.2D-02, 4.6D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.927316 1 O s 2 -1.626743 1 O s 8 0.481297 1 O py 11 -0.339804 2 H s 13 -0.339804 3 H s 10 -0.278233 2 H s 12 -0.278233 3 H s 4 -0.155312 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.470225 0.000000 -0.000000 0.000146 -0.000000 2 H -0.000000 0.688669 1.484555 0.000000 -0.000073 0.000186 3 H -0.000000 0.688669 -1.484555 0.000000 -0.000073 -0.000186 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 4 neb: final energy -75.973965330690248 neb: running bead 5 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.581D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223703 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1192991 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9739557383 5.24D-04 3.05D-04 217.8 2 -75.9739557629 1.60D-05 6.26D-06 218.0 Total DFT energy = -75.973955762915 One electron energy = -122.089222379159 Coulomb energy = 44.825764244362 Exchange-Corr. energy = -7.540739273129 Nuclear repulsion energy = 8.830241645011 Numeric. integr. density = 10.000001660408 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.751216D-01 MO Center= -2.2D-08, -9.1D-02, 4.9D-10, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.685692 1 O s 1 -0.226442 1 O s 2 0.216844 1 O s Vector 3 Occ=2.000000D+00 E=-4.932846D-01 MO Center= 8.5D-09, -7.2D-02, 1.0D-10, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.406894 1 O pz 9 0.345695 1 O pz 10 0.231297 2 H s 12 -0.231297 3 H s 11 0.210794 2 H s 13 -0.210794 3 H s Vector 4 Occ=2.000000D+00 E=-3.256541D-01 MO Center= 1.3D-07, -4.1D-01, 6.9D-10, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 -0.474767 1 O s 8 0.473730 1 O py 4 0.437288 1 O py Vector 5 Occ=2.000000D+00 E=-2.565462D-01 MO Center= -6.3D-08, -3.2D-01, 6.5D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623469 1 O px 3 0.530454 1 O px Vector 6 Occ=0.000000D+00 E= 8.724076D-02 MO Center= -2.7D-08, 3.4D-01, -9.0D-10, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.948474 1 O s 11 -0.800011 2 H s 13 -0.800011 3 H s 8 0.472074 1 O py 4 0.268226 1 O py Vector 7 Occ=0.000000D+00 E= 1.769774D-01 MO Center= -9.2D-09, 2.7D-01, 5.0D-10, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.039603 2 H s 13 -1.039603 3 H s 9 -0.730726 1 O pz 5 -0.372753 1 O pz Vector 8 Occ=0.000000D+00 E= 9.154379D-01 MO Center= -3.9D-09, 1.7D-01, -6.3D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.938558 2 H s 12 -0.938558 3 H s 11 -0.828333 2 H s 13 0.828333 3 H s 9 -0.240777 1 O pz 5 -0.214044 1 O pz Vector 9 Occ=0.000000D+00 E= 9.723653D-01 MO Center= 1.8D-08, 3.1D-01, 5.7D-09, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.936823 2 H s 12 0.936823 3 H s 11 -0.577487 2 H s 13 -0.577487 3 H s 4 -0.314611 1 O py Vector 10 Occ=0.000000D+00 E= 1.438831D+00 MO Center= 3.2D-09, -3.2D-01, 6.5D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024581 1 O px 7 -0.970790 1 O px Vector 11 Occ=0.000000D+00 E= 1.526341D+00 MO Center= 6.3D-08, -4.7D-01, 7.2D-10, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.166264 1 O py 4 -0.985879 1 O py 10 -0.314874 2 H s 12 -0.314874 3 H s 6 0.156642 1 O s Vector 12 Occ=0.000000D+00 E= 1.646062D+00 MO Center= 2.5D-08, -3.8D-01, 8.1D-10, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.426978 1 O pz 5 -1.034438 1 O pz 11 -0.453202 2 H s 13 0.453202 3 H s 10 -0.206016 2 H s 12 0.206016 3 H s Vector 13 Occ=0.000000D+00 E= 2.729434D+00 MO Center= -1.3D-08, -1.3D-01, 4.3D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.926440 1 O s 2 -1.626796 1 O s 8 0.476869 1 O py 11 -0.340578 2 H s 13 -0.340578 3 H s 10 -0.275641 2 H s 12 -0.275641 3 H s 4 -0.153899 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.597387 0.000000 0.000000 0.000969 -0.000000 2 H -0.000000 0.555552 1.489473 -0.000000 -0.000485 0.001051 3 H -0.000000 0.555552 -1.489473 -0.000000 -0.000485 -0.001051 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 5 neb: final energy -75.973955762915139 neb: running bead 6 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.601D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223703 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1192991 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9723266572 1.05D-02 5.11D-03 218.4 2 -75.9723379332 3.29D-05 1.32D-05 218.7 Total DFT energy = -75.972337933152 One electron energy = -122.137519724055 Coulomb energy = 44.875144445707 Exchange-Corr. energy = -7.543422522137 Nuclear repulsion energy = 8.833459867333 Numeric. integr. density = 9.999999295444 Total iterative time = 0.6s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.676861D-01 MO Center= -2.5D-08, -1.3D-01, 3.6D-10, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.687789 1 O s 1 -0.227360 1 O s 2 0.217713 1 O s Vector 3 Occ=2.000000D+00 E=-5.037510D-01 MO Center= 9.6D-09, -1.1D-01, 6.9D-12, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.403997 1 O pz 9 0.340395 1 O pz 10 0.233156 2 H s 12 -0.233156 3 H s 11 0.202398 2 H s 13 -0.202398 3 H s Vector 4 Occ=2.000000D+00 E=-3.098449D-01 MO Center= 1.7D-07, -4.4D-01, 4.6D-10, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.492406 1 O py 6 -0.453440 1 O s 4 0.446207 1 O py Vector 5 Occ=2.000000D+00 E=-2.526513D-01 MO Center= -9.1D-08, -3.4D-01, 4.2D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.624609 1 O px 3 0.529250 1 O px Vector 6 Occ=0.000000D+00 E= 8.737796D-02 MO Center= -3.3D-08, 2.6D-01, -1.1D-09, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.970813 1 O s 11 -0.805321 2 H s 13 -0.805321 3 H s 8 0.447052 1 O py 4 0.255139 1 O py Vector 7 Occ=0.000000D+00 E= 1.822008D-01 MO Center= -1.2D-08, 2.1D-01, 9.5D-10, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.038038 2 H s 13 -1.038038 3 H s 9 -0.742890 1 O pz 5 -0.370983 1 O pz Vector 8 Occ=0.000000D+00 E= 9.409497D-01 MO Center= 2.1D-08, 2.6D-01, -2.6D-08, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.937060 2 H s 12 0.937061 3 H s 11 -0.586180 2 H s 13 -0.586180 3 H s 4 -0.261843 1 O py 8 -0.160616 1 O py Vector 9 Occ=0.000000D+00 E= 9.475448D-01 MO Center= -3.6D-09, 8.9D-02, 2.5D-08, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.946820 2 H s 12 -0.946820 3 H s 11 -0.792255 2 H s 13 0.792255 3 H s 5 -0.253589 1 O pz 9 -0.251230 1 O pz Vector 10 Occ=0.000000D+00 E= 1.442515D+00 MO Center= 2.8D-09, -3.4D-01, 4.2D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.025203 1 O px 7 -0.970057 1 O px Vector 11 Occ=0.000000D+00 E= 1.510331D+00 MO Center= 7.5D-08, -4.7D-01, 4.5D-10, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.131828 1 O py 4 -1.000903 1 O py 10 -0.258271 2 H s 12 -0.258271 3 H s 6 0.165494 1 O s Vector 12 Occ=0.000000D+00 E= 1.669515D+00 MO Center= 3.0D-08, -4.2D-01, 5.1D-10, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.478676 1 O pz 5 -1.031254 1 O pz 11 -0.437423 2 H s 13 0.437423 3 H s 10 -0.256186 2 H s 12 0.256186 3 H s Vector 13 Occ=0.000000D+00 E= 2.720638D+00 MO Center= -1.3D-08, -1.7D-01, 3.2D-10, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.919431 1 O s 2 -1.628232 1 O s 8 0.412664 1 O py 11 -0.353584 2 H s 13 -0.353584 3 H s 10 -0.239041 2 H s 12 -0.239041 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.638268 0.000000 0.000000 0.015983 -0.000000 2 H -0.000000 0.416872 1.555607 -0.000000 -0.007992 0.010596 3 H -0.000000 0.416872 -1.555607 -0.000000 -0.007992 -0.010596 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 6 neb: final energy -75.972337933151721 neb: running bead 7 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.713D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223703 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1192991 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9645118174 2.08D-03 1.02D-03 219.0 2 -75.9645120514 3.25D-06 1.48D-06 219.3 Total DFT energy = -75.964512051406 One electron energy = -122.307559349130 Coulomb energy = 45.006033225506 Exchange-Corr. energy = -7.551182930093 Nuclear repulsion energy = 8.888197002311 Numeric. integr. density = 9.999998758891 Total iterative time = 0.4s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.568003D-01 MO Center= -3.6D-08, -1.3D-01, 2.2D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.688494 1 O s 1 -0.228456 1 O s 2 0.218770 1 O s Vector 3 Occ=2.000000D+00 E=-5.200243D-01 MO Center= 1.4D-08, -1.2D-01, -5.4D-11, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.400736 1 O pz 9 0.333224 1 O pz 10 0.235651 2 H s 12 -0.235651 3 H s 11 0.190008 2 H s 13 -0.190008 3 H s Vector 4 Occ=2.000000D+00 E=-2.841417D-01 MO Center= 3.1D-07, -4.3D-01, 2.0D-10, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.525154 1 O py 4 0.461919 1 O py 6 -0.411303 1 O s Vector 5 Occ=2.000000D+00 E=-2.457472D-01 MO Center= -1.8D-07, -3.2D-01, 1.9D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.626905 1 O px 3 0.526819 1 O px Vector 6 Occ=0.000000D+00 E= 8.672308D-02 MO Center= -6.1D-08, 1.9D-01, -7.6D-10, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.014196 1 O s 11 -0.811634 2 H s 13 -0.811634 3 H s 8 0.395869 1 O py 4 0.227571 1 O py Vector 7 Occ=0.000000D+00 E= 1.926762D-01 MO Center= -2.0D-08, 1.7D-01, 7.9D-10, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.050502 2 H s 13 -1.050502 3 H s 9 -0.762384 1 O pz 5 -0.364951 1 O pz Vector 8 Occ=0.000000D+00 E= 8.905395D-01 MO Center= 1.9D-08, 2.1D-01, -1.3D-09, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.932259 2 H s 12 0.932259 3 H s 11 -0.601990 2 H s 13 -0.601990 3 H s 4 -0.184005 1 O py 8 -0.171335 1 O py Vector 9 Occ=0.000000D+00 E= 1.009796D+00 MO Center= -3.2D-09, 2.1D-02, 1.0D-09, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.956932 2 H s 12 -0.956932 3 H s 11 -0.735581 2 H s 13 0.735581 3 H s 5 -0.329926 1 O pz 9 -0.260919 1 O pz Vector 10 Occ=0.000000D+00 E= 1.449308D+00 MO Center= 3.6D-09, -3.2D-01, 1.9D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.026454 1 O px 7 -0.968575 1 O px Vector 11 Occ=0.000000D+00 E= 1.490856D+00 MO Center= 1.2D-07, -4.1D-01, 1.9D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.079214 1 O py 4 1.017355 1 O py 10 0.175980 2 H s 12 0.175980 3 H s 6 -0.171688 1 O s Vector 12 Occ=0.000000D+00 E= 1.720727D+00 MO Center= 4.9D-08, -4.2D-01, 2.0D-10, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.586125 1 O pz 5 -1.020718 1 O pz 11 -0.421703 2 H s 13 0.421703 3 H s 10 -0.354464 2 H s 12 0.354464 3 H s Vector 13 Occ=0.000000D+00 E= 2.711976D+00 MO Center= -1.7D-08, -1.9D-01, 1.8D-10, r^2= 7.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.913727 1 O s 2 -1.629634 1 O s 11 -0.373608 2 H s 13 -0.373608 3 H s 8 0.315487 1 O py 10 -0.187492 2 H s 12 -0.187492 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.598317 0.000000 0.000000 0.041931 -0.000000 2 H -0.000000 0.280853 1.643570 -0.000000 -0.020966 0.018494 3 H -0.000000 0.280853 -1.643570 -0.000000 -0.020966 -0.018494 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 7 neb: final energy -75.964512051406331 neb: running bead 8 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.814D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223703 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1192991 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9491209234 9.87D-03 4.91D-03 219.7 2 -75.9491336053 4.56D-05 2.32D-05 219.9 Total DFT energy = -75.949133605341 One electron energy = -122.678375202703 Coulomb energy = 45.250154038973 Exchange-Corr. energy = -7.566453177392 Nuclear repulsion energy = 9.045540735781 Numeric. integr. density = 9.999999869215 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.453234D-01 MO Center= -6.8D-08, -8.4D-02, 1.4D-10, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.686017 1 O s 1 -0.229482 1 O s 2 0.219740 1 O s Vector 3 Occ=2.000000D+00 E=-5.391752D-01 MO Center= 2.4D-08, -9.1D-02, -5.1D-11, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.399391 1 O pz 9 0.326722 1 O pz 10 0.238196 2 H s 12 -0.238196 3 H s 11 0.175494 2 H s 13 -0.175494 3 H s Vector 4 Occ=2.000000D+00 E=-2.558225D-01 MO Center= 7.1D-07, -3.6D-01, 1.0D-10, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.568939 1 O py 4 0.483404 1 O py 6 -0.334626 1 O s Vector 5 Occ=2.000000D+00 E=-2.372574D-01 MO Center= -4.6D-07, -2.3D-01, 9.2D-11, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.630247 1 O px 3 0.523271 1 O px Vector 6 Occ=0.000000D+00 E= 8.796512D-02 MO Center= -1.1D-07, 1.5D-01, -4.8D-10, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.082312 1 O s 11 -0.819715 2 H s 13 -0.819715 3 H s 8 0.310526 1 O py 4 0.179032 1 O py Vector 7 Occ=0.000000D+00 E= 2.072421D-01 MO Center= -4.2D-08, 1.5D-01, 5.3D-10, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.084030 2 H s 13 -1.084030 3 H s 9 -0.784282 1 O pz 5 -0.352629 1 O pz Vector 8 Occ=0.000000D+00 E= 8.391303D-01 MO Center= -2.0D-08, 1.8D-01, -5.2D-10, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.922192 2 H s 12 0.922192 3 H s 11 -0.618134 2 H s 13 -0.618134 3 H s 8 -0.159823 1 O py Vector 9 Occ=0.000000D+00 E= 1.101781D+00 MO Center= -1.2D-09, -1.8D-03, 3.3D-10, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.959810 2 H s 12 -0.959810 3 H s 11 -0.672129 2 H s 13 0.672129 3 H s 5 -0.440837 1 O pz 9 -0.253778 1 O pz Vector 10 Occ=0.000000D+00 E= 1.458205D+00 MO Center= 3.5D-08, -2.3D-01, 9.2D-11, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.028268 1 O px 7 -0.966404 1 O px Vector 11 Occ=0.000000D+00 E= 1.477641D+00 MO Center= 2.0D-07, -3.0D-01, 1.0D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.027090 1 O py 8 -1.025175 1 O py 6 -0.159863 1 O s Vector 12 Occ=0.000000D+00 E= 1.806159D+00 MO Center= 9.9D-08, -3.6D-01, 8.2D-11, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.761969 1 O pz 5 -0.994284 1 O pz 10 -0.503071 2 H s 12 0.503071 3 H s 11 -0.422829 2 H s 13 0.422829 3 H s Vector 13 Occ=0.000000D+00 E= 2.713371D+00 MO Center= -1.8D-08, -1.5D-01, 1.1D-10, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.920913 1 O s 2 -1.631418 1 O s 11 -0.398397 2 H s 13 -0.398397 3 H s 8 0.211784 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.439837 0.000000 0.000000 0.063949 -0.000000 2 H -0.000000 0.202426 1.711315 -0.000000 -0.031974 0.014252 3 H -0.000000 0.202426 -1.711315 -0.000000 -0.031974 -0.014252 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 8 neb: final energy -75.949133605341288 neb: running bead 9 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.901D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223703 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1192991 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9320797636 2.49D-03 1.41D-03 220.7 2 -75.9320803944 8.23D-06 4.46D-06 220.9 Total DFT energy = -75.932080394404 One electron energy = -123.016920501479 Coulomb energy = 45.471574960407 Exchange-Corr. energy = -7.578939639023 Nuclear repulsion energy = 9.192204785691 Numeric. integr. density = 10.000001918000 Total iterative time = 0.8s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.327323D-01 MO Center= -7.3D-08, -4.1D-02, 5.5D-11, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.684070 1 O s 1 -0.230730 1 O s 2 0.220943 1 O s Vector 3 Occ=2.000000D+00 E=-5.533467D-01 MO Center= 3.9D-08, -5.4D-02, -2.4D-11, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.399256 1 O pz 9 0.325023 1 O pz 10 0.238171 2 H s 12 -0.238171 3 H s 11 0.163529 2 H s 13 -0.163529 3 H s Vector 4 Occ=2.000000D+00 E=-2.353369D-01 MO Center= 1.1D-06, -2.3D-01, 4.3D-11, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.609673 1 O py 4 0.504311 1 O py 6 -0.215902 1 O s Vector 5 Occ=2.000000D+00 E=-2.298629D-01 MO Center= -7.2D-07, -1.4D-01, 3.5D-11, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.633261 1 O px 3 0.520059 1 O px Vector 6 Occ=0.000000D+00 E= 8.980305D-02 MO Center= -1.3D-07, 9.4D-02, -2.0D-10, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.144562 1 O s 11 -0.823192 2 H s 13 -0.823192 3 H s 8 0.195189 1 O py 10 -0.167744 2 H s 12 -0.167744 3 H s Vector 7 Occ=0.000000D+00 E= 2.185841D-01 MO Center= -8.0D-08, 1.0D-01, 2.2D-10, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.113654 2 H s 13 -1.113654 3 H s 9 -0.801423 1 O pz 5 -0.340096 1 O pz Vector 8 Occ=0.000000D+00 E= 7.998491D-01 MO Center= -4.3D-07, 1.3D-01, -1.8D-10, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.908950 2 H s 12 0.908950 3 H s 11 -0.636704 2 H s 13 -0.636704 3 H s Vector 9 Occ=0.000000D+00 E= 1.191136D+00 MO Center= 9.7D-10, -4.3D-03, 1.0D-10, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.938347 2 H s 12 -0.938347 3 H s 11 -0.633972 2 H s 13 0.633972 3 H s 5 -0.558473 1 O pz 9 -0.185832 1 O pz Vector 10 Occ=0.000000D+00 E= 1.466103D+00 MO Center= 5.0D-07, -1.4D-01, 3.5D-11, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.029896 1 O px 7 -0.964432 1 O px Vector 11 Occ=0.000000D+00 E= 1.472503D+00 MO Center= 1.6D-07, -1.8D-01, 3.9D-11, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.030299 1 O py 8 -0.985108 1 O py Vector 12 Occ=0.000000D+00 E= 1.919859D+00 MO Center= 1.9D-07, -2.5D-01, 2.6D-11, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.961577 1 O pz 5 -0.950281 1 O pz 10 -0.676095 2 H s 12 0.676095 3 H s 11 -0.429211 2 H s 13 0.429211 3 H s Vector 13 Occ=0.000000D+00 E= 2.719546D+00 MO Center= 3.6D-08, -9.1D-02, 4.5D-11, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.927922 1 O s 2 -1.631927 1 O s 11 -0.417967 2 H s 13 -0.417967 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.261754 0.000000 0.000000 0.055719 -0.000000 2 H -0.000000 0.122286 1.754753 -0.000000 -0.027860 0.004891 3 H -0.000000 0.122286 -1.754753 -0.000000 -0.027860 -0.004891 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 9 neb: final energy -75.932080394403982 neb: running bead 10 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.899D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223703 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1192991 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9218462798 4.66D-03 2.62D-03 221.3 2 -75.9218490455 1.15D-05 6.72D-06 221.5 Total DFT energy = -75.921849045510 One electron energy = -123.191160611209 Coulomb energy = 45.585804373796 Exchange-Corr. energy = -7.584647310382 Nuclear repulsion energy = 9.268154502285 Numeric. integr. density = 10.000000789896 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.243740D-01 MO Center= -7.6D-08, -1.2D-02, -1.0D-11, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.683646 1 O s 1 -0.231681 1 O s 2 0.221902 1 O s Vector 3 Occ=2.000000D+00 E=-5.600619D-01 MO Center= 4.6D-08, -1.9D-02, 8.3D-12, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.399461 1 O pz 9 0.326368 1 O pz 10 0.236858 2 H s 12 -0.236858 3 H s 11 0.156898 2 H s 13 -0.156898 3 H s Vector 4 Occ=2.000000D+00 E=-2.266317D-01 MO Center= 1.4D-06, -8.5D-02, 3.6D-12, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.632001 1 O py 4 0.516434 1 O py Vector 5 Occ=2.000000D+00 E=-2.260870D-01 MO Center= -9.2D-07, -4.7D-02, 9.0D-14, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.634843 1 O px 3 0.518367 1 O px Vector 6 Occ=0.000000D+00 E= 9.121648D-02 MO Center= -1.4D-07, 3.4D-02, 4.3D-11, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.177746 1 O s 11 -0.823283 2 H s 13 -0.823283 3 H s 10 -0.178564 2 H s 12 -0.178564 3 H s Vector 7 Occ=0.000000D+00 E= 2.241617D-01 MO Center= -1.0D-07, 3.8D-02, -6.0D-11, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.128581 2 H s 13 -1.128581 3 H s 9 -0.810494 1 O pz 5 -0.333016 1 O pz Vector 8 Occ=0.000000D+00 E= 7.809526D-01 MO Center= -5.9D-07, 4.7D-02, 3.1D-11, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.900509 2 H s 12 0.900509 3 H s 11 -0.649256 2 H s 13 -0.649256 3 H s Vector 9 Occ=0.000000D+00 E= 1.240465D+00 MO Center= 1.5D-09, -1.5D-03, -2.2D-11, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.911225 2 H s 12 -0.911225 3 H s 5 -0.629164 1 O pz 11 -0.621551 2 H s 13 0.621551 3 H s Vector 10 Occ=0.000000D+00 E= 1.470184D+00 MO Center= 6.6D-07, -4.7D-02, 8.8D-14, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.030749 1 O px 7 -0.963390 1 O px Vector 11 Occ=0.000000D+00 E= 1.470917D+00 MO Center= 1.5D-07, -6.1D-02, 1.3D-12, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.030836 1 O py 8 -0.965797 1 O py Vector 12 Occ=0.000000D+00 E= 2.009555D+00 MO Center= 2.5D-07, -9.5D-02, 1.0D-11, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 2.091956 1 O pz 5 -0.915872 1 O pz 10 -0.790378 2 H s 12 0.790378 3 H s 11 -0.435981 2 H s 13 0.435981 3 H s Vector 13 Occ=0.000000D+00 E= 2.723845D+00 MO Center= 5.9D-08, -3.2D-02, -5.4D-12, r^2= 8.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.931288 1 O s 2 -1.631892 1 O s 11 -0.427862 2 H s 13 -0.427862 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.089658 0.000000 -0.000000 0.022030 -0.000000 2 H -0.000000 0.042260 1.775545 0.000000 -0.011015 -0.001577 3 H -0.000000 0.042260 -1.775545 0.000000 -0.011015 0.001577 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 10 neb: final energy -75.921849045509688 neb: running bead 11 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.897D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223703 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1192991 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9218017358 4.60D-03 2.57D-03 221.9 2 -75.9218044017 1.12D-05 6.49D-06 222.2 Total DFT energy = -75.921804401697 One electron energy = -123.191952783350 Coulomb energy = 45.586308066245 Exchange-Corr. energy = -7.584672799491 Nuclear repulsion energy = 9.268513114898 Numeric. integr. density = 10.000000809830 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.243381D-01 MO Center= -7.5D-08, 1.2D-02, -4.6D-11, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.683645 1 O s 1 -0.231685 1 O s 2 0.221907 1 O s Vector 3 Occ=2.000000D+00 E=-5.600917D-01 MO Center= 4.6D-08, 1.8D-02, -3.5D-11, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.399463 1 O pz 9 0.326377 1 O pz 10 0.236851 2 H s 12 -0.236851 3 H s 11 0.156868 2 H s 13 -0.156868 3 H s Vector 4 Occ=2.000000D+00 E=-2.265999D-01 MO Center= 1.3D-06, 8.3D-02, -3.1D-11, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.632095 1 O py 4 0.516486 1 O py Vector 5 Occ=2.000000D+00 E=-2.260725D-01 MO Center= -9.1D-07, 4.7D-02, -2.4D-11, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.634850 1 O px 3 0.518360 1 O px Vector 6 Occ=0.000000D+00 E= 9.122576D-02 MO Center= -1.3D-07, -3.3D-02, 3.4D-10, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.177891 1 O s 11 -0.823284 2 H s 13 -0.823284 3 H s 10 -0.178608 2 H s 12 -0.178608 3 H s Vector 7 Occ=0.000000D+00 E= 2.241857D-01 MO Center= -9.9D-08, -3.7D-02, -2.9D-10, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.128649 2 H s 13 -1.128649 3 H s 9 -0.810533 1 O pz 5 -0.332985 1 O pz Vector 8 Occ=0.000000D+00 E= 7.808770D-01 MO Center= -5.8D-07, -4.6D-02, 1.6D-10, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.900473 2 H s 12 0.900473 3 H s 11 -0.649308 2 H s 13 -0.649308 3 H s Vector 9 Occ=0.000000D+00 E= 1.240681D+00 MO Center= 1.5D-09, 1.4D-03, -1.1D-10, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.911083 2 H s 12 -0.911083 3 H s 5 -0.629476 1 O pz 11 -0.621507 2 H s 13 0.621507 3 H s Vector 10 Occ=0.000000D+00 E= 1.470200D+00 MO Center= 6.5D-07, 4.7D-02, -2.4D-11, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.030752 1 O px 7 -0.963386 1 O px Vector 11 Occ=0.000000D+00 E= 1.470910D+00 MO Center= 1.5D-07, 6.0D-02, -2.6D-11, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.030837 1 O py 8 -0.965718 1 O py Vector 12 Occ=0.000000D+00 E= 2.009996D+00 MO Center= 2.4D-07, 9.4D-02, -8.9D-12, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 2.092563 1 O pz 5 -0.915706 1 O pz 10 -0.790903 2 H s 12 0.790903 3 H s 11 -0.436026 2 H s 13 0.436026 3 H s Vector 13 Occ=0.000000D+00 E= 2.723867D+00 MO Center= 5.8D-08, 3.1D-02, -3.8D-11, r^2= 8.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.931309 1 O s 2 -1.631892 1 O s 11 -0.427906 2 H s 13 -0.427906 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 0.088221 -0.000000 -0.000000 -0.021699 -0.000000 2 H -0.000000 -0.041643 1.775622 0.000000 0.010849 -0.001612 3 H -0.000000 -0.041643 -1.775622 0.000000 0.010849 0.001612 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 11 neb: final energy -75.921804401697131 neb: running bead 12 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.858D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223703 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1192991 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9319389532 2.32D-03 1.67D-03 222.7 2 -75.9319398324 1.01D-05 5.61D-06 222.9 Total DFT energy = -75.931939832405 One electron energy = -123.011782279325 Coulomb energy = 45.469745600095 Exchange-Corr. energy = -7.578698196791 Nuclear repulsion energy = 9.188795043616 Numeric. integr. density = 10.000001918794 Total iterative time = 0.6s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.324207D-01 MO Center= -9.5D-08, 4.1D-02, -1.4D-10, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.684161 1 O s 1 -0.230744 1 O s 2 0.220949 1 O s Vector 3 Occ=2.000000D+00 E=-5.532063D-01 MO Center= 2.8D-08, 5.4D-02, 2.9D-10, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.399157 1 O pz 9 0.325132 1 O pz 10 0.238078 2 H s 12 -0.238078 3 H s 11 0.163579 2 H s 13 -0.163579 3 H s Vector 4 Occ=2.000000D+00 E=-2.351277D-01 MO Center= 1.1D-06, 2.3D-01, -1.0D-10, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.609963 1 O py 4 0.504462 1 O py 6 0.214714 1 O s Vector 5 Occ=2.000000D+00 E=-2.297336D-01 MO Center= -8.3D-07, 1.4D-01, -8.9D-11, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.633280 1 O px 3 0.520038 1 O px Vector 6 Occ=0.000000D+00 E= 8.956754D-02 MO Center= -1.3D-07, -9.3D-02, -2.4D-09, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.144253 1 O s 11 -0.822776 2 H s 13 -0.822776 3 H s 8 -0.194089 1 O py 10 -0.168087 2 H s 12 -0.168087 3 H s Vector 7 Occ=0.000000D+00 E= 2.185462D-01 MO Center= -5.8D-08, -1.0D-01, 1.8D-09, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.113232 2 H s 13 -1.113232 3 H s 9 -0.801534 1 O pz 5 -0.340141 1 O pz Vector 8 Occ=0.000000D+00 E= 7.994410D-01 MO Center= -3.6D-08, -1.3D-01, 7.2D-10, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.908684 2 H s 12 0.908684 3 H s 11 -0.637459 2 H s 13 -0.637459 3 H s Vector 9 Occ=0.000000D+00 E= 1.191013D+00 MO Center= 6.4D-10, 4.1D-03, -3.0D-10, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.937793 2 H s 12 -0.937793 3 H s 11 -0.634187 2 H s 13 0.634187 3 H s 5 -0.558992 1 O pz 9 -0.184258 1 O pz Vector 10 Occ=0.000000D+00 E= 1.466205D+00 MO Center= 1.6D-08, 1.4D-01, -8.9D-11, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.029907 1 O px 7 -0.964419 1 O px Vector 11 Occ=0.000000D+00 E= 1.472528D+00 MO Center= 2.6D-07, 1.8D-01, -1.0D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.030308 1 O py 8 -0.984824 1 O py Vector 12 Occ=0.000000D+00 E= 1.921123D+00 MO Center= 1.4D-07, 2.5D-01, -2.3D-10, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.962061 1 O pz 5 -0.950118 1 O pz 10 -0.677128 2 H s 12 0.677128 3 H s 11 -0.428552 2 H s 13 0.428552 3 H s Vector 13 Occ=0.000000D+00 E= 2.719374D+00 MO Center= -1.4D-08, 9.0D-02, 8.9D-11, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.927218 1 O s 2 -1.631803 1 O s 11 -0.417765 2 H s 13 -0.417765 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 0.260041 -0.000000 0.000000 -0.055324 -0.000000 2 H -0.000000 -0.121681 1.755924 -0.000000 0.027662 0.005285 3 H -0.000000 -0.121681 -1.755924 -0.000000 0.027662 -0.005285 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 12 neb: final energy -75.931939832405249 neb: running bead 13 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.471D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223703 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1192991 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9488620442 9.80D-03 4.76D-03 223.5 2 -75.9488744203 4.47D-05 2.27D-05 223.8 Total DFT energy = -75.948874420250 One electron energy = -122.679861937401 Coulomb energy = 45.251867025626 Exchange-Corr. energy = -7.566494132672 Nuclear repulsion energy = 9.045614624198 Numeric. integr. density = 9.999999824582 Total iterative time = 0.7s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.450437D-01 MO Center= -2.7D-08, 8.4D-02, 1.1D-10, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.686036 1 O s 1 -0.229502 1 O s 2 0.219757 1 O s Vector 3 Occ=2.000000D+00 E=-5.393130D-01 MO Center= 4.0D-09, 9.1D-02, -6.6D-11, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.399336 1 O pz 9 0.326712 1 O pz 10 0.238169 2 H s 12 -0.238169 3 H s 11 0.175368 2 H s 13 -0.175368 3 H s Vector 4 Occ=2.000000D+00 E=-2.554287D-01 MO Center= 8.5D-08, 3.5D-01, 2.4D-11, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.569559 1 O py 4 0.483711 1 O py 6 0.333251 1 O s Vector 5 Occ=2.000000D+00 E=-2.371089D-01 MO Center= -3.6D-08, 2.3D-01, 3.8D-11, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.630291 1 O px 3 0.523224 1 O px Vector 6 Occ=0.000000D+00 E= 8.786567D-02 MO Center= -8.4D-09, -1.4D-01, -4.2D-10, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.082898 1 O s 11 -0.819581 2 H s 13 -0.819581 3 H s 8 -0.309124 1 O py 4 -0.178269 1 O py Vector 7 Occ=0.000000D+00 E= 2.073625D-01 MO Center= -7.1D-09, -1.5D-01, 5.3D-10, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.084164 2 H s 13 -1.084164 3 H s 9 -0.784548 1 O pz 5 -0.352507 1 O pz Vector 8 Occ=0.000000D+00 E= 8.383317D-01 MO Center= 2.9D-09, -1.8D-01, -4.4D-10, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.921902 2 H s 12 0.921902 3 H s 11 -0.618708 2 H s 13 -0.618708 3 H s 8 0.159078 1 O py Vector 9 Occ=0.000000D+00 E= 1.102871D+00 MO Center= -2.0D-10, 1.8D-03, 3.0D-10, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.959498 2 H s 12 -0.959498 3 H s 11 -0.671663 2 H s 13 0.671663 3 H s 5 -0.442518 1 O pz 9 -0.252551 1 O pz Vector 10 Occ=0.000000D+00 E= 1.458346D+00 MO Center= -8.6D-09, 2.3D-01, 3.8D-11, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.028291 1 O px 7 -0.966375 1 O px Vector 11 Occ=0.000000D+00 E= 1.477546D+00 MO Center= 3.6D-08, 3.0D-01, 3.3D-11, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.027169 1 O py 8 -1.024460 1 O py 6 0.159300 1 O s Vector 12 Occ=0.000000D+00 E= 1.807759D+00 MO Center= 1.7D-08, 3.6D-01, 2.2D-12, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.764424 1 O pz 5 -0.993778 1 O pz 10 -0.505527 2 H s 12 0.505527 3 H s 11 -0.422474 2 H s 13 0.422474 3 H s Vector 13 Occ=0.000000D+00 E= 2.713308D+00 MO Center= 1.5D-09, 1.5D-01, 7.3D-11, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.920616 1 O s 2 -1.631363 1 O s 11 -0.398557 2 H s 13 -0.398557 3 H s 8 -0.210277 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 0.437378 0.000000 -0.000000 -0.063946 -0.000000 2 H -0.000000 -0.201390 1.712559 0.000000 0.031973 0.014351 3 H -0.000000 -0.201390 -1.712559 0.000000 0.031973 -0.014351 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 13 neb: final energy -75.948874420250007 neb: running bead 14 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.597D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223703 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1192991 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9642787123 2.25D-03 1.20D-03 224.5 2 -75.9642789976 3.77D-06 1.54D-06 224.7 Total DFT energy = -75.964278997599 One electron energy = -122.311231941002 Coulomb energy = 45.008944818788 Exchange-Corr. energy = -7.551340450636 Nuclear repulsion energy = 8.889348575251 Numeric. integr. density = 9.999998870756 Total iterative time = 0.8s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.565440D-01 MO Center= 2.8D-08, 1.3D-01, -5.0D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.688498 1 O s 1 -0.228478 1 O s 2 0.218791 1 O s Vector 3 Occ=2.000000D+00 E=-5.203370D-01 MO Center= -9.2D-09, 1.2D-01, 1.1D-09, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.400672 1 O pz 9 0.333102 1 O pz 10 0.235685 2 H s 12 -0.235685 3 H s 11 0.189771 2 H s 13 -0.189771 3 H s Vector 4 Occ=2.000000D+00 E=-2.835889D-01 MO Center= -2.0D-07, 4.3D-01, 2.7D-11, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.525895 1 O py 4 0.462276 1 O py 6 0.410225 1 O s Vector 5 Occ=2.000000D+00 E=-2.455855D-01 MO Center= 1.1D-07, 3.2D-01, 1.4D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.626958 1 O px 3 0.526763 1 O px Vector 6 Occ=0.000000D+00 E= 8.667515D-02 MO Center= 3.4D-08, -1.9D-01, -3.5D-09, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.015121 1 O s 11 -0.811688 2 H s 13 -0.811688 3 H s 8 -0.394605 1 O py 4 -0.226890 1 O py Vector 7 Occ=0.000000D+00 E= 1.928942D-01 MO Center= 1.3D-08, -1.6D-01, 3.3D-09, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.050815 2 H s 13 -1.050815 3 H s 9 -0.762784 1 O pz 5 -0.364800 1 O pz Vector 8 Occ=0.000000D+00 E= 8.894415D-01 MO Center= -1.6D-08, -2.1D-01, -2.4D-11, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.932059 2 H s 12 0.932059 3 H s 11 -0.602434 2 H s 13 -0.602434 3 H s 4 0.182454 1 O py 8 0.171245 1 O py Vector 9 Occ=0.000000D+00 E= 1.011220D+00 MO Center= 2.1D-09, -2.0D-02, -2.8D-10, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.957033 2 H s 12 -0.957033 3 H s 11 -0.734488 2 H s 13 0.734488 3 H s 5 -0.331753 1 O pz 9 -0.260753 1 O pz Vector 10 Occ=0.000000D+00 E= 1.449466D+00 MO Center= 6.8D-10, 3.2D-01, 1.4D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.026483 1 O px 7 -0.968540 1 O px Vector 11 Occ=0.000000D+00 E= 1.490535D+00 MO Center= -7.6D-08, 4.1D-01, 1.4D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.078123 1 O py 4 1.017613 1 O py 10 -0.174373 2 H s 12 -0.174373 3 H s 6 0.171608 1 O s Vector 12 Occ=0.000000D+00 E= 1.722061D+00 MO Center= -3.3D-08, 4.2D-01, 1.3D-10, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.588730 1 O pz 5 -1.020389 1 O pz 11 -0.421368 2 H s 13 0.421368 3 H s 10 -0.356887 2 H s 12 0.356887 3 H s Vector 13 Occ=0.000000D+00 E= 2.711832D+00 MO Center= 9.2D-09, 1.9D-01, 1.6D-10, r^2= 7.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.913557 1 O s 2 -1.629633 1 O s 11 -0.373983 2 H s 13 -0.373983 3 H s 8 -0.313454 1 O py 10 -0.186472 2 H s 12 -0.186472 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -0.000000 0.596264 0.000000 0.000000 -0.042407 0.000000 2 H 0.000000 -0.278927 1.645328 -0.000000 0.021204 0.018620 3 H 0.000000 -0.278927 -1.645328 -0.000000 0.021204 -0.018620 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 14 neb: final energy -75.964278997599408 neb: running bead 15 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.559D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223705 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1193002 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9722115690 9.05D-03 4.28D-03 225.2 2 -75.9722199205 2.76D-05 1.15D-05 225.4 Total DFT energy = -75.972219920529 One electron energy = -122.142119968287 Coulomb energy = 44.878492502504 Exchange-Corr. energy = -7.543642615850 Nuclear repulsion energy = 8.835050161103 Numeric. integr. density = 9.999999164073 Total iterative time = 0.6s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.674445D-01 MO Center= -2.2D-08, 1.3D-01, 2.3D-10, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.687814 1 O s 1 -0.227389 1 O s 2 0.217740 1 O s Vector 3 Occ=2.000000D+00 E=-5.042033D-01 MO Center= 7.5D-09, 1.1D-01, 4.7D-10, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.403910 1 O pz 9 0.340177 1 O pz 10 0.233246 2 H s 12 -0.233246 3 H s 11 0.202049 2 H s 13 -0.202049 3 H s Vector 4 Occ=2.000000D+00 E=-3.092075D-01 MO Center= 1.3D-07, 4.4D-01, 7.2D-10, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.493188 1 O py 6 0.452545 1 O s 4 0.446585 1 O py Vector 5 Occ=2.000000D+00 E=-2.524936D-01 MO Center= -6.1D-08, 3.4D-01, 3.8D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.624662 1 O px 3 0.529193 1 O px Vector 6 Occ=0.000000D+00 E= 8.741209D-02 MO Center= -2.4D-08, -2.6D-01, -2.5D-09, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.971945 1 O s 11 -0.805592 2 H s 13 -0.805592 3 H s 8 -0.445926 1 O py 4 -0.254521 1 O py Vector 7 Occ=0.000000D+00 E= 1.824781D-01 MO Center= -9.1D-09, -2.1D-01, 1.6D-09, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.038323 2 H s 13 -1.038323 3 H s 9 -0.743406 1 O pz 5 -0.370854 1 O pz Vector 8 Occ=0.000000D+00 E= 9.397719D-01 MO Center= 1.2D-08, -2.6D-01, -3.2D-08, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.937078 2 H s 12 0.937078 3 H s 11 -0.586431 2 H s 13 -0.586431 3 H s 4 0.259800 1 O py 8 0.161264 1 O py Vector 9 Occ=0.000000D+00 E= 9.489886D-01 MO Center= -2.8D-09, -8.7D-02, 3.2D-08, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.947181 2 H s 12 -0.947181 3 H s 11 -0.790685 2 H s 13 0.790685 3 H s 5 -0.255279 1 O pz 9 -0.251900 1 O pz Vector 10 Occ=0.000000D+00 E= 1.442671D+00 MO Center= 8.7D-10, 3.4D-01, 3.8D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.025233 1 O px 7 -0.970023 1 O px Vector 11 Occ=0.000000D+00 E= 1.509732D+00 MO Center= 5.8D-08, 4.7D-01, 3.7D-10, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.130509 1 O py 4 -1.001424 1 O py 10 0.256071 2 H s 12 0.256071 3 H s 6 -0.165912 1 O s Vector 12 Occ=0.000000D+00 E= 1.670560D+00 MO Center= 2.4D-08, 4.2D-01, 4.7D-10, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.481053 1 O pz 5 -1.031092 1 O pz 11 -0.437073 2 H s 13 0.437073 3 H s 10 -0.258283 2 H s 12 0.258283 3 H s Vector 13 Occ=0.000000D+00 E= 2.720404D+00 MO Center= -9.3D-09, 1.7D-01, 3.2D-10, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.919404 1 O s 2 -1.628315 1 O s 8 -0.410205 1 O py 11 -0.354162 2 H s 13 -0.354162 3 H s 10 -0.237681 2 H s 12 -0.237681 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 0.638692 0.000000 -0.000000 -0.016708 0.000000 2 H -0.000000 -0.412239 1.557904 0.000000 0.008354 0.010828 3 H -0.000000 -0.412239 -1.557904 0.000000 0.008354 -0.010828 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 15 neb: final energy -75.972219920529284 neb: running bead 16 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.609D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223705 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1193002 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9739562507 1.31D-03 6.67D-04 226.0 2 -75.9739564155 3.81D-05 1.72D-05 226.2 Total DFT energy = -75.973956415536 One electron energy = -122.088449048840 Coulomb energy = 44.825308714977 Exchange-Corr. energy = -7.540702362579 Nuclear repulsion energy = 8.829886280907 Numeric. integr. density = 10.000001657676 Total iterative time = 0.6s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.751284D-01 MO Center= -2.5D-08, 9.3D-02, 4.8D-10, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.685699 1 O s 1 -0.226441 1 O s 2 0.216843 1 O s Vector 3 Occ=2.000000D+00 E=-4.932354D-01 MO Center= 1.0D-08, 7.4D-02, 1.9D-10, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.406901 1 O pz 9 0.345729 1 O pz 10 0.231280 2 H s 12 -0.231280 3 H s 11 0.210825 2 H s 13 -0.210825 3 H s Vector 4 Occ=2.000000D+00 E=-3.257039D-01 MO Center= 1.7D-07, 4.1D-01, 6.7D-10, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.474833 1 O s 8 0.473666 1 O py 4 0.437249 1 O py Vector 5 Occ=2.000000D+00 E=-2.565555D-01 MO Center= -8.5D-08, 3.2D-01, 6.3D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623464 1 O px 3 0.530459 1 O px Vector 6 Occ=0.000000D+00 E= 8.722421D-02 MO Center= -3.4D-08, -3.4D-01, -1.2D-10, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.948334 1 O s 11 -0.799958 2 H s 13 -0.799958 3 H s 8 -0.472164 1 O py 4 -0.268284 1 O py Vector 7 Occ=0.000000D+00 E= 1.769442D-01 MO Center= -1.1D-08, -2.6D-01, -4.6D-10, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.039549 2 H s 13 -1.039549 3 H s 9 -0.730672 1 O pz 5 -0.372762 1 O pz Vector 8 Occ=0.000000D+00 E= 9.153289D-01 MO Center= -4.8D-09, -1.6D-01, -1.0D-08, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.938515 2 H s 12 -0.938515 3 H s 11 -0.828501 2 H s 13 0.828501 3 H s 9 -0.240626 1 O pz 5 -0.213933 1 O pz Vector 9 Occ=0.000000D+00 E= 9.724191D-01 MO Center= 2.6D-08, -3.1D-01, 9.6D-09, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.936792 2 H s 12 0.936792 3 H s 11 -0.577506 2 H s 13 -0.577506 3 H s 4 0.314769 1 O py Vector 10 Occ=0.000000D+00 E= 1.438820D+00 MO Center= 5.2D-09, 3.2D-01, 6.3D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024578 1 O px 7 -0.970793 1 O px Vector 11 Occ=0.000000D+00 E= 1.526404D+00 MO Center= 7.7D-08, 4.8D-01, 5.6D-10, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.166351 1 O py 4 -0.985829 1 O py 10 0.315052 2 H s 12 0.315052 3 H s 6 -0.156553 1 O s Vector 12 Occ=0.000000D+00 E= 1.646000D+00 MO Center= 3.0D-08, 3.8D-01, 9.3D-10, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.426800 1 O pz 5 -1.034442 1 O pz 11 -0.453185 2 H s 13 0.453185 3 H s 10 -0.205898 2 H s 12 0.205898 3 H s Vector 13 Occ=0.000000D+00 E= 2.729436D+00 MO Center= -1.6D-08, 1.3D-01, 4.0D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.926381 1 O s 2 -1.626775 1 O s 8 -0.477051 1 O py 11 -0.340509 2 H s 13 -0.340509 3 H s 10 -0.275744 2 H s 12 -0.275744 3 H s 4 0.153977 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 0.601796 0.000000 0.000000 -0.000894 0.000000 2 H -0.000000 -0.551489 1.489315 -0.000000 0.000447 0.001044 3 H -0.000000 -0.551489 -1.489315 -0.000000 0.000447 -0.001044 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 16 neb: final energy -75.973956415535582 neb: running bead 17 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.698D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223705 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1193002 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9739644652 2.24D-04 1.19D-04 226.5 Total DFT energy = -75.973964465236 One electron energy = -122.090176607574 Coulomb energy = 44.825049170011 Exchange-Corr. energy = -7.540752286877 Nuclear repulsion energy = 8.831915259203 Numeric. integr. density = 10.000001594391 Total iterative time = 0.2s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.755755D-01 MO Center= 7.6D-09, 2.5D-02, 5.6D-10, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.685491 1 O s 1 -0.226379 1 O s 2 0.216787 1 O s Vector 3 Occ=2.000000D+00 E=-4.927586D-01 MO Center= 1.4D-08, 5.7D-03, 5.0D-11, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.407092 1 O pz 9 0.345961 1 O pz 10 0.231234 2 H s 12 -0.231234 3 H s 11 0.211209 2 H s 13 -0.211209 3 H s Vector 4 Occ=2.000000D+00 E=-3.264671D-01 MO Center= 4.7D-08, 3.4D-01, 7.2D-10, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.475828 1 O s 8 0.472813 1 O py 4 0.436852 1 O py Vector 5 Occ=2.000000D+00 E=-2.567334D-01 MO Center= 2.9D-08, 2.5D-01, 6.9D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623423 1 O px 3 0.530502 1 O px Vector 6 Occ=0.000000D+00 E= 8.726457D-02 MO Center= -4.8D-09, -4.1D-01, -1.7D-09, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.947611 1 O s 11 -0.799802 2 H s 13 -0.799802 3 H s 8 -0.473222 1 O py 4 -0.268781 1 O py Vector 7 Occ=0.000000D+00 E= 1.767993D-01 MO Center= -1.5D-08, -3.3D-01, 1.5D-09, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.040165 2 H s 13 -1.040165 3 H s 9 -0.730126 1 O pz 5 -0.372767 1 O pz Vector 8 Occ=0.000000D+00 E= 9.139376D-01 MO Center= -6.4D-09, -2.3D-01, -4.6D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.938149 2 H s 12 -0.938149 3 H s 11 -0.830091 2 H s 13 0.830091 3 H s 9 -0.240526 1 O pz 5 -0.212103 1 O pz Vector 9 Occ=0.000000D+00 E= 9.741200D-01 MO Center= -6.9D-09, -3.8D-01, 3.8D-09, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.936820 2 H s 12 0.936820 3 H s 11 -0.576914 2 H s 13 -0.576914 3 H s 4 0.317470 1 O py Vector 10 Occ=0.000000D+00 E= 1.438663D+00 MO Center= 1.7D-08, 2.5D-01, 6.9D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024556 1 O px 7 -0.970820 1 O px Vector 11 Occ=0.000000D+00 E= 1.527248D+00 MO Center= 4.0D-08, 4.1D-01, 7.1D-10, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.168170 1 O py 4 -0.984980 1 O py 10 0.317946 2 H s 12 0.317946 3 H s 6 -0.156295 1 O s Vector 12 Occ=0.000000D+00 E= 1.644985D+00 MO Center= 4.0D-08, 3.2D-01, 8.8D-10, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.424615 1 O pz 5 -1.034564 1 O pz 11 -0.454384 2 H s 13 0.454384 3 H s 10 -0.203477 2 H s 12 0.203477 3 H s Vector 13 Occ=0.000000D+00 E= 2.730055D+00 MO Center= 2.5D-08, 6.5D-02, 5.0D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.927133 1 O s 2 -1.626752 1 O s 8 -0.480409 1 O py 11 -0.339957 2 H s 13 -0.339957 3 H s 10 -0.277711 2 H s 12 -0.277711 3 H s 4 0.155029 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 0.473775 0.000000 -0.000000 -0.000316 -0.000000 2 H -0.000000 -0.683933 1.485549 0.000000 0.000158 0.000367 3 H -0.000000 -0.683933 -1.485549 0.000000 0.000158 -0.000367 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 17 neb: final energy -75.973964465236463 neb: running bead 18 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.573D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223705 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1193002 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9739633115 8.51D-04 3.80D-04 227.4 2 -75.9739633583 2.56D-05 1.14D-05 227.6 Total DFT energy = -75.973963358291 One electron energy = -122.098922386487 Coulomb energy = 44.827825105699 Exchange-Corr. energy = -7.541092573945 Nuclear repulsion energy = 8.838226496442 Numeric. integr. density = 10.000001503093 Total iterative time = 0.9s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.763233D-01 MO Center= -2.1D-08, -4.3D-02, 5.4D-10, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.685140 1 O s 1 -0.226290 1 O s 2 0.216702 1 O s Vector 3 Occ=2.000000D+00 E=-4.923453D-01 MO Center= 8.0D-09, -6.2D-02, -1.0D-10, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.407363 1 O pz 9 0.346206 1 O pz 10 0.231213 2 H s 12 -0.231213 3 H s 11 0.211614 2 H s 13 -0.211614 3 H s Vector 4 Occ=2.000000D+00 E=-3.274207D-01 MO Center= 1.3D-07, 2.8D-01, 7.1D-10, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.477195 1 O s 8 0.471753 1 O py 4 0.436378 1 O py Vector 5 Occ=2.000000D+00 E=-2.569962D-01 MO Center= -5.8D-08, 1.8D-01, 6.9D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623383 1 O px 3 0.530545 1 O px Vector 6 Occ=0.000000D+00 E= 8.744894D-02 MO Center= -2.5D-08, -4.8D-01, -2.2D-09, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.947314 1 O s 11 -0.799904 2 H s 13 -0.799904 3 H s 8 -0.474421 1 O py 4 -0.269275 1 O py Vector 7 Occ=0.000000D+00 E= 1.767989D-01 MO Center= -8.6D-09, -4.0D-01, 2.4D-09, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.041670 2 H s 13 -1.041670 3 H s 9 -0.729588 1 O pz 5 -0.372690 1 O pz Vector 8 Occ=0.000000D+00 E= 9.124017D-01 MO Center= -3.7D-09, -3.0D-01, 3.0D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.937866 2 H s 12 -0.937866 3 H s 11 -0.831510 2 H s 13 0.831510 3 H s 9 -0.241467 1 O pz 5 -0.209821 1 O pz Vector 9 Occ=0.000000D+00 E= 9.766063D-01 MO Center= 1.7D-08, -4.5D-01, -4.0D-09, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.937093 2 H s 12 0.937093 3 H s 11 -0.575780 2 H s 13 -0.575780 3 H s 4 0.320912 1 O py Vector 10 Occ=0.000000D+00 E= 1.438447D+00 MO Center= 2.7D-09, 1.8D-01, 6.9D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024534 1 O px 7 -0.970846 1 O px Vector 11 Occ=0.000000D+00 E= 1.528164D+00 MO Center= 5.9D-08, 3.4D-01, 8.8D-10, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.170611 1 O py 4 -0.983903 1 O py 10 0.321535 2 H s 12 0.321535 3 H s 6 -0.156552 1 O s Vector 12 Occ=0.000000D+00 E= 1.643723D+00 MO Center= 2.3D-08, 2.5D-01, 7.4D-10, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.422274 1 O pz 5 -1.034747 1 O pz 11 -0.456588 2 H s 13 0.456588 3 H s 10 -0.200278 2 H s 12 0.200278 3 H s Vector 13 Occ=0.000000D+00 E= 2.731069D+00 MO Center= -1.2D-08, -3.2D-03, 5.0D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.928900 1 O s 2 -1.626874 1 O s 8 -0.484764 1 O py 11 -0.339554 2 H s 13 -0.339554 3 H s 10 -0.280297 2 H s 12 -0.280297 3 H s 4 0.156231 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 0.347887 0.000000 0.000000 -0.000089 -0.000000 2 H -0.000000 -0.814675 1.480310 -0.000000 0.000045 -0.000781 3 H -0.000000 -0.814675 -1.480310 -0.000000 0.000045 0.000781 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 18 neb: final energy -75.973963358291371 neb: running bead 19 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.769D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223705 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1193002 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9739193435 7.35D-03 3.52D-03 228.1 2 -75.9739233494 2.28D-05 1.36D-05 228.5 Total DFT energy = -75.973923349365 One electron energy = -122.160084312171 Coulomb energy = 44.857168441913 Exchange-Corr. energy = -7.543791774457 Nuclear repulsion energy = 8.872784295349 Numeric. integr. density = 10.000001409270 Total iterative time = 0.8s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.781496D-01 MO Center= -3.6D-08, -1.1D-01, 2.7D-10, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.683946 1 O s 1 -0.226098 1 O s 2 0.216519 1 O s Vector 3 Occ=2.000000D+00 E=-4.932970D-01 MO Center= 1.7D-08, -1.3D-01, 9.6D-11, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.407946 1 O pz 9 0.345735 1 O pz 10 0.231885 2 H s 12 -0.231885 3 H s 11 0.211017 2 H s 13 -0.211017 3 H s Vector 4 Occ=2.000000D+00 E=-3.279216D-01 MO Center= 2.9D-07, 2.1D-01, 4.2D-10, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.478532 1 O s 8 0.471537 1 O py 4 0.436444 1 O py Vector 5 Occ=2.000000D+00 E=-2.572659D-01 MO Center= -1.4D-07, 1.1D-01, 4.1D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623483 1 O px 3 0.530438 1 O px Vector 6 Occ=0.000000D+00 E= 8.876449D-02 MO Center= -7.4D-08, -5.5D-01, -1.1D-09, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.952443 1 O s 11 -0.802550 2 H s 13 -0.802550 3 H s 8 -0.474094 1 O py 4 -0.268265 1 O py Vector 7 Occ=0.000000D+00 E= 1.783020D-01 MO Center= -1.9D-08, -4.7D-01, 9.8D-10, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.048614 2 H s 13 -1.048614 3 H s 9 -0.730324 1 O pz 5 -0.371886 1 O pz Vector 8 Occ=0.000000D+00 E= 9.127325D-01 MO Center= -7.7D-09, -3.7D-01, -1.6D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.938976 2 H s 12 -0.938976 3 H s 11 -0.828024 2 H s 13 0.828024 3 H s 9 -0.251039 1 O pz 5 -0.208026 1 O pz Vector 9 Occ=0.000000D+00 E= 9.816384D-01 MO Center= 3.9D-08, -5.1D-01, 1.2D-09, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.939377 2 H s 12 0.939377 3 H s 11 -0.571564 2 H s 13 -0.571564 3 H s 4 0.323925 1 O py 8 0.150324 1 O py Vector 10 Occ=0.000000D+00 E= 1.438368D+00 MO Center= 1.3D-08, 1.1D-01, 4.1D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024589 1 O px 7 -0.970781 1 O px Vector 11 Occ=0.000000D+00 E= 1.528015D+00 MO Center= 1.3D-07, 2.8D-01, 4.1D-10, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.173849 1 O py 4 -0.983089 1 O py 10 0.324086 2 H s 12 0.324086 3 H s 6 -0.161547 1 O s Vector 12 Occ=0.000000D+00 E= 1.642868D+00 MO Center= 5.0D-08, 1.8D-01, 5.3D-10, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.423227 1 O pz 5 -1.035145 1 O pz 11 -0.463813 2 H s 13 0.463813 3 H s 10 -0.196041 2 H s 12 0.196041 3 H s Vector 13 Occ=0.000000D+00 E= 2.734016D+00 MO Center= -3.0D-08, -7.4D-02, 2.9D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.936843 1 O s 2 -1.628187 1 O s 8 -0.489415 1 O py 11 -0.341516 2 H s 13 -0.341516 3 H s 10 -0.283277 2 H s 12 -0.283277 3 H s 4 0.156265 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 0.216117 0.000000 0.000000 -0.002948 0.000000 2 H -0.000000 -0.945246 1.472083 -0.000000 0.001474 -0.003873 3 H -0.000000 -0.945246 -1.472083 -0.000000 0.001474 0.003873 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.02 | ---------------------------------------- | WALL | 0.00 | 0.04 | ---------------------------------------- neb: finished bead 19 neb: final energy -75.973923349365123 neb: sum0,sum0_old= 2.2937982677648325E-003 2.6515119840146203E-003 1 T 0.50000000000000000 neb: Path Energy # 4 ---------------------------- neb: 1 -75.970000166349976 neb: 2 -75.973913374717355 neb: 3 -75.973961825402981 neb: 4 -75.973965330690248 neb: 5 -75.973955762915139 neb: 6 -75.972337933151721 neb: 7 -75.964512051406331 neb: 8 -75.949133605341288 neb: 9 -75.932080394403982 neb: 10 -75.921849045509688 neb: 11 -75.921804401697131 neb: 12 -75.931939832405249 neb: 13 -75.948874420250007 neb: 14 -75.964278997599408 neb: 15 -75.972219920529284 neb: 16 -75.973956415535582 neb: 17 -75.973964465236463 neb: 18 -75.973963358291371 neb: 19 -75.973923349365123 neb: 20 -75.970000163960066 XYZ FILE for bead_list:bead_list ------------------------------------------ 3 energy= -75.970000166349976 O 0.000000 -0.022939 0.000000 H 0.000000 0.550469 0.754065 H 0.000000 0.550469 -0.754065 3 energy= -75.973913374717355 O 0.000000 -0.112874 0.000000 H -0.000000 0.501453 0.778441 H -0.000000 0.501453 -0.778441 3 energy= -75.973961825402981 O 0.000000 -0.182927 0.000000 H -0.000000 0.432949 0.782873 H -0.000000 0.432949 -0.782873 3 energy= -75.973965330690248 O 0.000000 -0.248832 0.000000 H -0.000000 0.364428 0.785592 H -0.000000 0.364428 -0.785592 3 energy= -75.973955762915139 O 0.000000 -0.316124 0.000000 H -0.000000 0.293985 0.788195 H -0.000000 0.293985 -0.788195 3 energy= -75.972337933151721 O 0.000000 -0.337757 0.000000 H -0.000000 0.220599 0.823192 H -0.000000 0.220599 -0.823192 3 energy= -75.964512051406331 O 0.000000 -0.316616 0.000000 H -0.000000 0.148621 0.869739 H -0.000000 0.148621 -0.869739 3 energy= -75.949133605341288 O 0.000000 -0.232752 0.000000 H -0.000000 0.107119 0.905588 H -0.000000 0.107119 -0.905588 3 energy= -75.932080394403982 O 0.000000 -0.138514 0.000000 H -0.000000 0.064711 0.928575 H -0.000000 0.064711 -0.928575 3 energy= -75.921849045509688 O 0.000000 -0.047445 0.000000 H -0.000000 0.022363 0.939577 H -0.000000 0.022363 -0.939577 3 energy= -75.921804401697131 O 0.000000 0.046685 -0.000000 H -0.000000 -0.022037 0.939618 H -0.000000 -0.022037 -0.939618 3 energy= -75.931939832405249 O 0.000000 0.137607 -0.000000 H -0.000000 -0.064391 0.929194 H -0.000000 -0.064391 -0.929194 3 energy= -75.948874420250007 O 0.000000 0.231450 0.000000 H -0.000000 -0.106571 0.906247 H -0.000000 -0.106571 -0.906247 3 energy= -75.964278997599408 O -0.000000 0.315529 0.000000 H 0.000000 -0.147602 0.870670 H 0.000000 -0.147602 -0.870670 3 energy= -75.972219920529284 O 0.000000 0.337981 0.000000 H -0.000000 -0.218148 0.824407 H -0.000000 -0.218148 -0.824407 3 energy= -75.973956415535582 O 0.000000 0.318457 0.000000 H -0.000000 -0.291835 0.788111 H -0.000000 -0.291835 -0.788111 3 energy= -75.973964465236463 O 0.000000 0.250711 0.000000 H -0.000000 -0.361922 0.786118 H -0.000000 -0.361922 -0.786118 3 energy= -75.973963358291371 O 0.000000 0.184094 0.000000 H -0.000000 -0.431107 0.783346 H -0.000000 -0.431107 -0.783346 3 energy= -75.973923349365123 O 0.000000 0.114364 0.000000 H -0.000000 -0.500203 0.778993 H -0.000000 -0.500203 -0.778993 3 energy= -75.970000163960066 O 0.000000 0.022939 0.000000 H 0.000000 -0.550469 0.754065 H 0.000000 -0.550469 -0.754065 neb: imax,Gmax= 56 1.9681070368521878E-002 NEB Method algorithm = 0 maxiter = 30 nbeads = 20 nhist = 5 natoms = 3 stepsize = 0.500E+00 trust = 0.100E+00 kbeads = 0.100E+01 Gmax tolerance = 0.450E-02 Grms tolerance = 0.300E-02 Xmax tolerance = 0.540E-02 Xrms tolerance = 0.360E-02 Step Intrinsic E Mid-Point E Minimum E Maximum E Gmax Grms Xrms Xmax Walltime ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- -------- @neb 4 -75.960494 -75.921849 -75.973965 -75.921804 0.19681 0.00266 0.00143 0.09030 6079.7 ok ok neb: iteration # 5 2 neb: using fixed point neb: ||,= 4.3427154367150344E-003 3.1977686237699859E-003 neb: running internal beads neb: running bead 2 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.431D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 447381 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1192991 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9739396434 1.34D-02 6.38D-03 230.1 2 -75.9739528273 4.35D-05 2.79D-05 230.5 Total DFT energy = -75.973952827285 One electron energy = -122.099341678781 Coulomb energy = 44.826691368106 Exchange-Corr. energy = -7.541072886562 Nuclear repulsion energy = 8.839770369952 Numeric. integr. density = 10.000001405469 Total iterative time = 1.2s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.768072D-01 MO Center= -1.7D-08, 1.1D-01, 4.0D-10, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.684944 1 O s 1 -0.226227 1 O s 2 0.216643 1 O s Vector 3 Occ=2.000000D+00 E=-4.917867D-01 MO Center= 3.1D-09, 1.3D-01, 1.6D-11, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.407557 1 O pz 9 0.346502 1 O pz 10 0.231122 2 H s 12 -0.231122 3 H s 11 0.212093 2 H s 13 -0.212093 3 H s Vector 4 Occ=2.000000D+00 E=-3.282930D-01 MO Center= 3.7D-08, -2.1D-01, 4.8D-10, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 -0.478339 1 O s 8 0.470749 1 O py 4 0.435909 1 O py Vector 5 Occ=2.000000D+00 E=-2.572091D-01 MO Center= -2.6D-09, -1.1D-01, 4.6D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623329 1 O px 3 0.530601 1 O px Vector 6 Occ=0.000000D+00 E= 8.744802D-02 MO Center= 8.7D-10, 5.5D-01, -1.1D-09, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.946324 1 O s 11 -0.799633 2 H s 13 -0.799633 3 H s 8 0.475635 1 O py 4 0.269884 1 O py Vector 7 Occ=0.000000D+00 E= 1.765975D-01 MO Center= -3.3D-09, 4.7D-01, 1.0D-09, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.042242 2 H s 13 -1.042242 3 H s 9 -0.728950 1 O pz 5 -0.372718 1 O pz Vector 8 Occ=0.000000D+00 E= 9.108385D-01 MO Center= -1.4D-09, 3.7D-01, -2.9D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.937418 2 H s 12 -0.937418 3 H s 11 -0.833418 2 H s 13 0.833418 3 H s 9 -0.241065 1 O pz 5 -0.207818 1 O pz Vector 9 Occ=0.000000D+00 E= 9.783943D-01 MO Center= -5.4D-10, 5.2D-01, 2.3D-09, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.937042 2 H s 12 0.937042 3 H s 11 -0.575237 2 H s 13 -0.575237 3 H s 4 -0.323931 1 O py Vector 10 Occ=0.000000D+00 E= 1.438255D+00 MO Center= -3.0D-09, -1.1D-01, 4.6D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024504 1 O px 7 -0.970880 1 O px Vector 11 Occ=0.000000D+00 E= 1.529118D+00 MO Center= 2.3D-08, -2.8D-01, 4.5D-10, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.172608 1 O py 4 -0.982928 1 O py 10 -0.324779 2 H s 12 -0.324779 3 H s 6 0.156118 1 O s Vector 12 Occ=0.000000D+00 E= 1.642614D+00 MO Center= 8.8D-09, -1.8D-01, 6.0D-10, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.419819 1 O pz 5 -1.034867 1 O pz 11 -0.457792 2 H s 13 0.457792 3 H s 10 -0.197689 2 H s 12 0.197689 3 H s Vector 13 Occ=0.000000D+00 E= 2.731684D+00 MO Center= -2.7D-09, 7.4D-02, 3.4D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.929567 1 O s 2 -1.626810 1 O s 8 0.488478 1 O py 11 -0.338875 2 H s 13 -0.338875 3 H s 10 -0.282475 2 H s 12 -0.282475 3 H s 4 -0.157420 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.216227 0.000000 -0.000000 -0.000557 -0.000000 2 H -0.000000 0.951327 1.476206 0.000000 0.000279 -0.001502 3 H -0.000000 0.951327 -1.476206 0.000000 0.000279 0.001502 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.10 | ---------------------------------------- | WALL | 0.00 | 0.19 | ---------------------------------------- neb: finished bead 2 neb: final energy -75.973952827284535 neb: running bead 3 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.573D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223703 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1192991 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9739633119 1.30D-03 5.17D-04 231.6 2 -75.9739634099 3.70D-05 1.95D-05 232.1 Total DFT energy = -75.973963409857 One electron energy = -122.091189513984 Coulomb energy = 44.823833659862 Exchange-Corr. energy = -7.540743103263 Nuclear repulsion energy = 8.834135547527 Numeric. integr. density = 10.000001490463 Total iterative time = 1.4s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.761926D-01 MO Center= -2.1D-08, 4.5D-02, 5.0D-10, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.685250 1 O s 1 -0.226302 1 O s 2 0.216713 1 O s Vector 3 Occ=2.000000D+00 E=-4.921048D-01 MO Center= 7.9D-09, 6.4D-02, 1.7D-10, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.407331 1 O pz 9 0.346330 1 O pz 10 0.231106 2 H s 12 -0.231106 3 H s 11 0.211793 2 H s 13 -0.211793 3 H s Vector 4 Occ=2.000000D+00 E=-3.275412D-01 MO Center= 1.2D-07, -2.7D-01, 8.1D-10, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 -0.477266 1 O s 8 0.471568 1 O py 4 0.436270 1 O py Vector 5 Occ=2.000000D+00 E=-2.570063D-01 MO Center= -5.7D-08, -1.8D-01, 7.3D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623359 1 O px 3 0.530569 1 O px Vector 6 Occ=0.000000D+00 E= 8.727940D-02 MO Center= -2.5D-08, 4.8D-01, -8.1D-10, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.946446 1 O s 11 -0.799507 2 H s 13 -0.799507 3 H s 8 0.474719 1 O py 4 0.269533 1 O py Vector 7 Occ=0.000000D+00 E= 1.765628D-01 MO Center= -8.5D-09, 4.0D-01, 2.6D-10, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.040904 2 H s 13 -1.040904 3 H s 9 -0.729357 1 O pz 5 -0.372798 1 O pz Vector 8 Occ=0.000000D+00 E= 9.120264D-01 MO Center= -3.7D-09, 3.0D-01, -5.5D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.937630 2 H s 12 -0.937630 3 H s 11 -0.832355 2 H s 13 0.832355 3 H s 9 -0.240160 1 O pz 5 -0.209622 1 O pz Vector 9 Occ=0.000000D+00 E= 9.763478D-01 MO Center= 1.7D-08, 4.5D-01, 4.8D-09, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.936794 2 H s 12 0.936794 3 H s 11 -0.576202 2 H s 13 -0.576202 3 H s 4 -0.321168 1 O py Vector 10 Occ=0.000000D+00 E= 1.438417D+00 MO Center= 2.7D-09, -1.8D-01, 7.3D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024521 1 O px 7 -0.970861 1 O px Vector 11 Occ=0.000000D+00 E= 1.528385D+00 MO Center= 5.8D-08, -3.4D-01, 8.5D-10, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.170623 1 O py 4 -0.983801 1 O py 10 -0.321899 2 H s 12 -0.321899 3 H s 6 0.155828 1 O s Vector 12 Occ=0.000000D+00 E= 1.643598D+00 MO Center= 2.3D-08, -2.5D-01, 9.1D-10, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.421623 1 O pz 5 -1.034723 1 O pz 11 -0.455921 2 H s 13 0.455921 3 H s 10 -0.200265 2 H s 12 0.200265 3 H s Vector 13 Occ=0.000000D+00 E= 2.730820D+00 MO Center= -1.2D-08, 5.3D-03, 4.7D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.928029 1 O s 2 -1.626692 1 O s 8 0.484956 1 O py 11 -0.339160 2 H s 13 -0.339160 3 H s 10 -0.280376 2 H s 12 -0.280376 3 H s 4 -0.156476 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.344306 0.000000 0.000000 -0.000408 -0.000000 2 H -0.000000 0.819473 1.480495 -0.000000 0.000204 -0.000541 3 H -0.000000 0.819473 -1.480495 0.000000 0.000204 0.000541 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 3 neb: final energy -75.973963409856907 neb: running bead 4 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.804D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223703 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1192991 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9739654408 6.51D-04 4.03D-04 233.8 2 -75.9739654799 2.07D-05 9.21D-06 234.3 Total DFT energy = -75.973965479893 One electron energy = -122.090191520905 Coulomb energy = 44.824565651947 Exchange-Corr. energy = -7.540735673063 Nuclear repulsion energy = 8.832396062127 Numeric. integr. density = 10.000001569797 Total iterative time = 1.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.757347D-01 MO Center= -4.2D-08, -2.3D-02, 5.1D-10, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.685443 1 O s 1 -0.226362 1 O s 2 0.216769 1 O s Vector 3 Occ=2.000000D+00 E=-4.926038D-01 MO Center= 2.1D-08, -3.8D-03, 1.2D-10, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.407143 1 O pz 9 0.346059 1 O pz 10 0.231190 2 H s 12 -0.231190 3 H s 11 0.211368 2 H s 13 -0.211368 3 H s Vector 4 Occ=2.000000D+00 E=-3.267423D-01 MO Center= 3.5D-07, -3.4D-01, 8.1D-10, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 -0.476208 1 O s 8 0.472482 1 O py 4 0.436701 1 O py Vector 5 Occ=2.000000D+00 E=-2.568123D-01 MO Center= -1.6D-07, -2.5D-01, 7.3D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623403 1 O px 3 0.530523 1 O px Vector 6 Occ=0.000000D+00 E= 8.726337D-02 MO Center= -8.9D-08, 4.1D-01, -1.2D-09, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.947292 1 O s 11 -0.799719 2 H s 13 -0.799719 3 H s 8 0.473607 1 O py 4 0.268985 1 O py Vector 7 Occ=0.000000D+00 E= 1.767341D-01 MO Center= -2.3D-08, 3.4D-01, 8.3D-10, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.040326 2 H s 13 -1.040326 3 H s 9 -0.729936 1 O pz 5 -0.372783 1 O pz Vector 8 Occ=0.000000D+00 E= 9.134629D-01 MO Center= -9.7D-09, 2.4D-01, -3.2D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.938022 2 H s 12 -0.938022 3 H s 11 -0.830655 2 H s 13 0.830655 3 H s 9 -0.240413 1 O pz 5 -0.211488 1 O pz Vector 9 Occ=0.000000D+00 E= 9.746584D-01 MO Center= 3.5D-08, 3.8D-01, 2.4D-09, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.936807 2 H s 12 0.936807 3 H s 11 -0.576750 2 H s 13 -0.576750 3 H s 4 -0.318385 1 O py Vector 10 Occ=0.000000D+00 E= 1.438591D+00 MO Center= 2.8D-08, -2.5D-01, 7.3D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024545 1 O px 7 -0.970832 1 O px Vector 11 Occ=0.000000D+00 E= 1.527515D+00 MO Center= 1.5D-07, -4.1D-01, 8.2D-10, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.168770 1 O py 4 -0.984688 1 O py 10 -0.318916 2 H s 12 -0.318916 3 H s 6 0.156166 1 O s Vector 12 Occ=0.000000D+00 E= 1.644633D+00 MO Center= 6.1D-08, -3.1D-01, 9.1D-10, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.423874 1 O pz 5 -1.034605 1 O pz 11 -0.454751 2 H s 13 0.454751 3 H s 10 -0.202694 2 H s 12 0.202694 3 H s Vector 13 Occ=0.000000D+00 E= 2.730226D+00 MO Center= -3.3D-08, -6.2D-02, 4.8D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.927341 1 O s 2 -1.626735 1 O s 8 0.481520 1 O py 11 -0.339759 2 H s 13 -0.339759 3 H s 10 -0.278362 2 H s 12 -0.278362 3 H s 4 -0.155387 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.470489 0.000000 0.000000 0.000165 -0.000000 2 H -0.000000 0.688717 1.484323 -0.000000 -0.000082 0.000144 3 H -0.000000 0.688717 -1.484323 -0.000000 -0.000082 -0.000144 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.04 | 0.04 | ---------------------------------------- | WALL | 0.04 | 0.05 | ---------------------------------------- neb: finished bead 4 neb: final energy -75.973965479893025 neb: running bead 5 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.539D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223703 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1192991 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9739592547 1.36D-03 8.24D-04 236.8 2 -75.9739594230 4.12D-05 1.71D-05 237.7 Total DFT energy = -75.973959423002 One electron energy = -122.088100659842 Coulomb energy = 44.824786613925 Exchange-Corr. energy = -7.540678303109 Nuclear repulsion energy = 8.830032926024 Numeric. integr. density = 10.000001639879 Total iterative time = 1.6s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.752424D-01 MO Center= -2.0D-08, -9.2D-02, 5.0D-10, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.685652 1 O s 1 -0.226425 1 O s 2 0.216828 1 O s Vector 3 Occ=2.000000D+00 E=-4.930840D-01 MO Center= 6.8D-09, -7.3D-02, 9.6D-11, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.406945 1 O pz 9 0.345797 1 O pz 10 0.231256 2 H s 12 -0.231256 3 H s 11 0.210961 2 H s 13 -0.210961 3 H s Vector 4 Occ=2.000000D+00 E=-3.259300D-01 MO Center= 1.1D-07, -4.1D-01, 7.5D-10, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 -0.475114 1 O s 8 0.473406 1 O py 4 0.437135 1 O py Vector 5 Occ=2.000000D+00 E=-2.566107D-01 MO Center= -4.0D-08, -3.2D-01, 6.8D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623449 1 O px 3 0.530475 1 O px Vector 6 Occ=0.000000D+00 E= 8.721748D-02 MO Center= -2.1D-08, 3.4D-01, -1.2D-09, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.948050 1 O s 11 -0.799876 2 H s 13 -0.799876 3 H s 8 0.472484 1 O py 4 0.268448 1 O py Vector 7 Occ=0.000000D+00 E= 1.768795D-01 MO Center= -7.3D-09, 2.7D-01, 9.1D-10, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.039636 2 H s 13 -1.039636 3 H s 9 -0.730503 1 O pz 5 -0.372781 1 O pz Vector 8 Occ=0.000000D+00 E= 9.149079D-01 MO Center= -3.1D-09, 1.6D-01, -3.4D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.938392 2 H s 12 -0.938392 3 H s 11 -0.829021 2 H s 13 0.829021 3 H s 9 -0.240469 1 O pz 5 -0.213409 1 O pz Vector 9 Occ=0.000000D+00 E= 9.728606D-01 MO Center= 8.8D-09, 3.1D-01, 2.7D-09, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.936770 2 H s 12 0.936770 3 H s 11 -0.577386 2 H s 13 -0.577386 3 H s 4 -0.315539 1 O py Vector 10 Occ=0.000000D+00 E= 1.438769D+00 MO Center= 1.2D-09, -3.2D-01, 6.8D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024570 1 O px 7 -0.970803 1 O px Vector 11 Occ=0.000000D+00 E= 1.526652D+00 MO Center= 5.0D-08, -4.8D-01, 7.6D-10, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.166855 1 O py 4 -0.985583 1 O py 10 -0.315883 2 H s 12 -0.315883 3 H s 6 0.156408 1 O s Vector 12 Occ=0.000000D+00 E= 1.645703D+00 MO Center= 2.0D-08, -3.8D-01, 8.6D-10, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.426134 1 O pz 5 -1.034474 1 O pz 11 -0.453448 2 H s 13 0.453448 3 H s 10 -0.205231 2 H s 12 0.205231 3 H s Vector 13 Occ=0.000000D+00 E= 2.729576D+00 MO Center= -9.3D-09, -1.3D-01, 4.6D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.926501 1 O s 2 -1.626751 1 O s 8 0.477991 1 O py 11 -0.340319 2 H s 13 -0.340319 3 H s 10 -0.276291 2 H s 12 -0.276291 3 H s 4 -0.154290 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.599738 0.000000 -0.000000 0.000692 -0.000000 2 H -0.000000 0.554882 1.488303 0.000000 -0.000346 0.000882 3 H -0.000000 0.554882 -1.488303 0.000000 -0.000346 -0.000882 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.03 | ---------------------------------------- | WALL | 0.00 | 0.03 | ---------------------------------------- neb: finished bead 5 neb: final energy -75.973959423001773 neb: running bead 6 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.527D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223703 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1192991 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9727109391 1.75D-02 7.93D-03 239.0 2 -75.9727417444 6.40D-05 2.98D-05 239.4 Total DFT energy = -75.972741744382 One electron energy = -122.079659164230 Coulomb energy = 44.842133470117 Exchange-Corr. energy = -7.540785788056 Nuclear repulsion energy = 8.805569737787 Numeric. integr. density = 9.999999696329 Total iterative time = 1.1s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.677720D-01 MO Center= -2.0D-08, -1.4D-01, 3.2D-10, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.688313 1 O s 1 -0.227327 1 O s 2 0.217682 1 O s Vector 3 Occ=2.000000D+00 E=-5.009591D-01 MO Center= 6.2D-09, -1.2D-01, 4.3D-11, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.404055 1 O pz 9 0.341756 1 O pz 10 0.232303 2 H s 12 -0.232303 3 H s 11 0.204495 2 H s 13 -0.204495 3 H s Vector 4 Occ=2.000000D+00 E=-3.125461D-01 MO Center= 1.0D-07, -4.5D-01, 4.7D-10, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.488808 1 O py 6 -0.456917 1 O s 4 0.444390 1 O py Vector 5 Occ=2.000000D+00 E=-2.532146D-01 MO Center= -4.1D-08, -3.5D-01, 4.1D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.624299 1 O px 3 0.529577 1 O px Vector 6 Occ=0.000000D+00 E= 8.631107D-02 MO Center= -1.9D-08, 2.6D-01, -8.3D-10, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.962260 1 O s 11 -0.802267 2 H s 13 -0.802267 3 H s 8 0.452402 1 O py 4 0.258587 1 O py Vector 7 Occ=0.000000D+00 E= 1.800380D-01 MO Center= -7.3D-09, 2.0D-01, 6.4D-10, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.032898 2 H s 13 -1.032898 3 H s 9 -0.740048 1 O pz 5 -0.372069 1 O pz Vector 8 Occ=0.000000D+00 E= 9.404553D-01 MO Center= -2.5D-09, 9.1D-02, -3.8D-08, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.944193 2 H s 12 -0.944193 3 H s 11 -0.801930 2 H s 13 0.801930 3 H s 5 -0.246904 1 O pz 9 -0.241679 1 O pz Vector 9 Occ=0.000000D+00 E= 9.437020D-01 MO Center= 6.3D-09, 2.6D-01, 3.7D-08, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.935515 2 H s 12 0.935515 3 H s 11 -0.587744 2 H s 13 -0.587744 3 H s 4 -0.270096 1 O py 8 -0.154054 1 O py Vector 10 Occ=0.000000D+00 E= 1.441843D+00 MO Center= 3.5D-10, -3.5D-01, 4.1D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.025034 1 O px 7 -0.970256 1 O px Vector 11 Occ=0.000000D+00 E= 1.513327D+00 MO Center= 4.7D-08, -4.9D-01, 4.7D-10, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.136479 1 O py 4 -0.998660 1 O py 10 -0.267646 2 H s 12 -0.267646 3 H s 6 0.160719 1 O s Vector 12 Occ=0.000000D+00 E= 1.665505D+00 MO Center= 1.9D-08, -4.3D-01, 5.1D-10, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.466945 1 O pz 5 -1.031685 1 O pz 11 -0.434794 2 H s 13 0.434794 3 H s 10 -0.249104 2 H s 12 0.249104 3 H s Vector 13 Occ=0.000000D+00 E= 2.720057D+00 MO Center= -7.0D-09, -1.8D-01, 2.9D-10, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.915007 1 O s 2 -1.627044 1 O s 8 0.421814 1 O py 11 -0.349608 2 H s 13 -0.349608 3 H s 10 -0.243981 2 H s 12 -0.243981 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.660316 0.000000 -0.000000 0.011076 -0.000000 2 H -0.000000 0.414978 1.549609 0.000000 -0.005538 0.011233 3 H -0.000000 0.414978 -1.549609 0.000000 -0.005538 -0.011233 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 6 neb: final energy -75.972741744382049 neb: running bead 7 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.581D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223703 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1192991 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9650221386 1.19D-02 5.46D-03 241.4 2 -75.9650374582 4.59D-05 2.20D-05 242.7 Total DFT energy = -75.965037458156 One electron energy = -122.260313147716 Coulomb energy = 44.980116224192 Exchange-Corr. energy = -7.549116795818 Nuclear repulsion energy = 8.864276261186 Numeric. integr. density = 9.999998419193 Total iterative time = 2.4s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.565867D-01 MO Center= -2.6D-08, -1.4D-01, 2.3D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.689060 1 O s 1 -0.228462 1 O s 2 0.218771 1 O s Vector 3 Occ=2.000000D+00 E=-5.182749D-01 MO Center= 8.5D-09, -1.3D-01, -4.7D-11, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.400550 1 O pz 9 0.333987 1 O pz 10 0.235115 2 H s 12 -0.235115 3 H s 11 0.191265 2 H s 13 -0.191265 3 H s Vector 4 Occ=2.000000D+00 E=-2.855411D-01 MO Center= 1.8D-07, -4.4D-01, 2.1D-10, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.522882 1 O py 4 0.460778 1 O py 6 -0.414157 1 O s Vector 5 Occ=2.000000D+00 E=-2.460310D-01 MO Center= -9.7D-08, -3.2D-01, 2.0D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.626694 1 O px 3 0.527043 1 O px Vector 6 Occ=0.000000D+00 E= 8.585144D-02 MO Center= -3.1D-08, 1.9D-01, -8.4D-10, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.007942 1 O s 11 -0.809556 2 H s 13 -0.809556 3 H s 8 0.399796 1 O py 4 0.230161 1 O py Vector 7 Occ=0.000000D+00 E= 1.912429D-01 MO Center= -1.2D-08, 1.6D-01, 8.7D-10, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.046048 2 H s 13 -1.046048 3 H s 9 -0.760873 1 O pz 5 -0.365968 1 O pz Vector 8 Occ=0.000000D+00 E= 8.918203D-01 MO Center= 1.2D-08, 2.1D-01, -1.5D-09, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.931569 2 H s 12 0.931569 3 H s 11 -0.603547 2 H s 13 -0.603547 3 H s 4 -0.188073 1 O py 8 -0.168185 1 O py Vector 9 Occ=0.000000D+00 E= 1.004329D+00 MO Center= -2.2D-09, 2.1D-02, 1.2D-09, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.955191 2 H s 12 -0.955191 3 H s 11 -0.741469 2 H s 13 0.741469 3 H s 5 -0.325302 1 O pz 9 -0.254443 1 O pz Vector 10 Occ=0.000000D+00 E= 1.448913D+00 MO Center= -4.6D-10, -3.2D-01, 2.0D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.026339 1 O px 7 -0.968711 1 O px Vector 11 Occ=0.000000D+00 E= 1.492012D+00 MO Center= 7.0D-08, -4.2D-01, 2.0D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.081670 1 O py 4 1.016607 1 O py 10 0.180685 2 H s 12 0.180685 3 H s 6 -0.169738 1 O s Vector 12 Occ=0.000000D+00 E= 1.717943D+00 MO Center= 3.0D-08, -4.3D-01, 2.1D-10, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.576858 1 O pz 5 -1.021412 1 O pz 11 -0.418556 2 H s 13 0.418556 3 H s 10 -0.349396 2 H s 12 0.349396 3 H s Vector 13 Occ=0.000000D+00 E= 2.710947D+00 MO Center= -8.4D-09, -1.9D-01, 1.9D-10, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.910106 1 O s 2 -1.628912 1 O s 11 -0.371104 2 H s 13 -0.371104 3 H s 8 0.319961 1 O py 10 -0.189691 2 H s 12 -0.189691 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.613668 0.000000 -0.000000 0.039144 -0.000000 2 H -0.000000 0.277814 1.642885 0.000000 -0.019572 0.019868 3 H -0.000000 0.277814 -1.642885 0.000000 -0.019572 -0.019868 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 7 neb: final energy -75.965037458156431 neb: running bead 8 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.798D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223703 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1192991 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9496573075 1.05D-02 5.24D-03 244.2 2 -75.9496700531 4.39D-05 2.18D-05 244.8 Total DFT energy = -75.949670053095 One electron energy = -122.634135688230 Coulomb energy = 45.226967061321 Exchange-Corr. energy = -7.564589968983 Nuclear repulsion energy = 9.022088542797 Numeric. integr. density = 9.999999955063 Total iterative time = 1.2s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.449642D-01 MO Center= -6.0D-08, -8.5D-02, 1.4D-10, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.686552 1 O s 1 -0.229475 1 O s 2 0.219719 1 O s Vector 3 Occ=2.000000D+00 E=-5.377321D-01 MO Center= 2.1D-08, -9.1D-02, -5.0D-11, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.399058 1 O pz 9 0.327267 1 O pz 10 0.237789 2 H s 12 -0.237789 3 H s 11 0.176499 2 H s 13 -0.176499 3 H s Vector 4 Occ=2.000000D+00 E=-2.565046D-01 MO Center= 6.2D-07, -3.6D-01, 1.1D-10, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.567230 1 O py 4 0.482527 1 O py 6 -0.338151 1 O s Vector 5 Occ=2.000000D+00 E=-2.373350D-01 MO Center= -4.0D-07, -2.3D-01, 1.0D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.630094 1 O px 3 0.523434 1 O px Vector 6 Occ=0.000000D+00 E= 8.696431D-02 MO Center= -9.9D-08, 1.5D-01, -4.9D-10, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.076747 1 O s 11 -0.817805 2 H s 13 -0.817805 3 H s 8 0.314349 1 O py 4 0.181550 1 O py Vector 7 Occ=0.000000D+00 E= 2.061949D-01 MO Center= -3.7D-08, 1.5D-01, 5.3D-10, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.080079 2 H s 13 -1.080079 3 H s 9 -0.783418 1 O pz 5 -0.353643 1 O pz Vector 8 Occ=0.000000D+00 E= 8.397840D-01 MO Center= -1.3D-09, 1.9D-01, -5.4D-10, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.921805 2 H s 12 0.921805 3 H s 11 -0.619954 2 H s 13 -0.619954 3 H s 8 -0.158620 1 O py Vector 9 Occ=0.000000D+00 E= 1.096193D+00 MO Center= -1.4D-09, 1.1D-03, 3.4D-10, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.958592 2 H s 12 -0.958592 3 H s 11 -0.676254 2 H s 13 0.676254 3 H s 5 -0.436316 1 O pz 9 -0.249656 1 O pz Vector 10 Occ=0.000000D+00 E= 1.457996D+00 MO Center= 1.2D-08, -2.3D-01, 1.0D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.028185 1 O px 7 -0.966503 1 O px Vector 11 Occ=0.000000D+00 E= 1.478119D+00 MO Center= 1.8D-07, -3.0D-01, 1.1D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.026859 1 O py 8 -1.026687 1 O py 6 -0.159678 1 O s Vector 12 Occ=0.000000D+00 E= 1.803688D+00 MO Center= 8.6D-08, -3.6D-01, 9.3D-11, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.752226 1 O pz 5 -0.995678 1 O pz 10 -0.497578 2 H s 12 0.497578 3 H s 11 -0.419386 2 H s 13 0.419386 3 H s Vector 13 Occ=0.000000D+00 E= 2.712153D+00 MO Center= -1.7D-08, -1.5D-01, 1.2D-10, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.917430 1 O s 2 -1.630834 1 O s 11 -0.396292 2 H s 13 -0.396292 3 H s 8 0.214559 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.443624 0.000000 0.000000 0.062629 -0.000000 2 H -0.000000 0.207922 1.712993 -0.000000 -0.031315 0.016186 3 H -0.000000 0.207922 -1.712993 -0.000000 -0.031315 -0.016186 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.02 | ---------------------------------------- | WALL | 0.00 | 0.04 | ---------------------------------------- neb: finished bead 8 neb: final energy -75.949670053095119 neb: running bead 9 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.906D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223703 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1192991 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9323949372 7.45D-03 3.76D-03 246.0 2 -75.9324012920 2.47D-05 1.23D-05 247.0 Total DFT energy = -75.932401291950 One electron energy = -122.987152541732 Coulomb energy = 45.456849564222 Exchange-Corr. energy = -7.577713209937 Nuclear repulsion energy = 9.175614895496 Numeric. integr. density = 10.000001956749 Total iterative time = 1.3s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.323594D-01 MO Center= -6.8D-08, -4.1D-02, 5.6D-11, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.684406 1 O s 1 -0.230708 1 O s 2 0.220898 1 O s Vector 3 Occ=2.000000D+00 E=-5.523712D-01 MO Center= 4.0D-08, -5.4D-02, -1.9D-11, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.398940 1 O pz 9 0.325328 1 O pz 10 0.237939 2 H s 12 -0.237939 3 H s 11 0.164188 2 H s 13 -0.164188 3 H s Vector 4 Occ=2.000000D+00 E=-2.354300D-01 MO Center= 1.1D-06, -2.4D-01, 5.3D-11, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.608856 1 O py 4 0.503872 1 O py 6 -0.219139 1 O s Vector 5 Occ=2.000000D+00 E=-2.297616D-01 MO Center= -6.9D-07, -1.4D-01, 4.0D-11, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.633196 1 O px 3 0.520127 1 O px Vector 6 Occ=0.000000D+00 E= 8.897364D-02 MO Center= -1.3D-07, 9.6D-02, -2.2D-10, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.141020 1 O s 11 -0.821835 2 H s 13 -0.821835 3 H s 8 0.198216 1 O py 10 -0.167975 2 H s 12 -0.167975 3 H s Vector 7 Occ=0.000000D+00 E= 2.180205D-01 MO Center= -8.2D-08, 1.0D-01, 2.4D-10, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.111152 2 H s 13 -1.111152 3 H s 9 -0.801068 1 O pz 5 -0.340777 1 O pz Vector 8 Occ=0.000000D+00 E= 8.000909D-01 MO Center= -4.7D-07, 1.3D-01, -1.9D-10, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.908736 2 H s 12 0.908736 3 H s 11 -0.638166 2 H s 13 -0.638166 3 H s Vector 9 Occ=0.000000D+00 E= 1.186972D+00 MO Center= 6.8D-10, -3.1D-03, 1.1D-10, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.938207 2 H s 12 -0.938207 3 H s 11 -0.635840 2 H s 13 0.635840 3 H s 5 -0.554838 1 O pz 9 -0.185308 1 O pz Vector 10 Occ=0.000000D+00 E= 1.466096D+00 MO Center= 5.5D-07, -1.4D-01, 4.0D-11, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.029862 1 O px 7 -0.964474 1 O px Vector 11 Occ=0.000000D+00 E= 1.472722D+00 MO Center= 1.4D-07, -1.8D-01, 4.6D-11, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.030259 1 O py 8 -0.985767 1 O py Vector 12 Occ=0.000000D+00 E= 1.917871D+00 MO Center= 1.9D-07, -2.5D-01, 3.4D-11, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.953774 1 O pz 5 -0.952095 1 O pz 10 -0.671160 2 H s 12 0.671160 3 H s 11 -0.426766 2 H s 13 0.426766 3 H s Vector 13 Occ=0.000000D+00 E= 2.718693D+00 MO Center= 4.3D-08, -9.1D-02, 5.0D-11, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.925450 1 O s 2 -1.631535 1 O s 11 -0.416559 2 H s 13 -0.416559 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.264340 0.000000 0.000000 0.055729 0.000000 2 H -0.000000 0.125869 1.756758 -0.000000 -0.027865 0.006573 3 H -0.000000 0.125869 -1.756758 -0.000000 -0.027865 -0.006573 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.12 | ---------------------------------------- neb: finished bead 9 neb: final energy -75.932401291950484 neb: running bead 10 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.909D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 224045 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1194785 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9218730843 4.55D-03 2.98D-03 248.3 2 -75.9218743096 4.34D-06 2.24D-06 249.0 Total DFT energy = -75.921874309569 One electron energy = -123.170235907110 Coulomb energy = 45.576455127930 Exchange-Corr. energy = -7.583758280540 Nuclear repulsion energy = 9.255664750151 Numeric. integr. density = 10.000000790142 Total iterative time = 1.6s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.238115D-01 MO Center= -7.2D-08, -1.2D-02, 5.9D-11, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.683909 1 O s 1 -0.231677 1 O s 2 0.221874 1 O s Vector 3 Occ=2.000000D+00 E=-5.593600D-01 MO Center= 5.0D-08, -1.9D-02, -9.2D-11, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.399169 1 O pz 9 0.326645 1 O pz 10 0.236647 2 H s 12 -0.236647 3 H s 11 0.157307 2 H s 13 -0.157307 3 H s Vector 4 Occ=2.000000D+00 E=-2.264032D-01 MO Center= 1.1D-06, -8.5D-02, 2.9D-11, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.631956 1 O py 4 0.516405 1 O py Vector 5 Occ=2.000000D+00 E=-2.258518D-01 MO Center= -6.6D-07, -4.8D-02, 2.6D-11, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.634841 1 O px 3 0.518369 1 O px Vector 6 Occ=0.000000D+00 E= 9.050351D-02 MO Center= -4.4D-08, 3.4D-02, -6.2D-11, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.175620 1 O s 11 -0.822123 2 H s 13 -0.822123 3 H s 10 -0.179068 2 H s 12 -0.179068 3 H s Vector 7 Occ=0.000000D+00 E= 2.238652D-01 MO Center= -1.1D-07, 3.8D-02, 1.8D-10, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.126888 2 H s 13 -1.126888 3 H s 9 -0.810463 1 O pz 5 -0.333421 1 O pz Vector 8 Occ=0.000000D+00 E= 7.807553D-01 MO Center= -4.7D-07, 4.8D-02, -1.6D-10, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.900171 2 H s 12 0.900171 3 H s 11 -0.650809 2 H s 13 -0.650809 3 H s Vector 9 Occ=0.000000D+00 E= 1.237873D+00 MO Center= 1.4D-09, -1.2D-03, 7.6D-11, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.911023 2 H s 12 -0.911023 3 H s 5 -0.627259 1 O pz 11 -0.622404 2 H s 13 0.622404 3 H s Vector 10 Occ=0.000000D+00 E= 1.470327D+00 MO Center= 5.5D-07, -4.8D-02, 2.6D-11, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.030748 1 O px 7 -0.963392 1 O px Vector 11 Occ=0.000000D+00 E= 1.471072D+00 MO Center= -4.1D-08, -6.1D-02, 2.8D-11, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.030836 1 O py 8 -0.965828 1 O py Vector 12 Occ=0.000000D+00 E= 2.009493D+00 MO Center= 2.7D-07, -9.5D-02, 2.9D-12, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 2.087571 1 O pz 5 -0.917190 1 O pz 10 -0.787928 2 H s 12 0.787928 3 H s 11 -0.434114 2 H s 13 0.434114 3 H s Vector 13 Occ=0.000000D+00 E= 2.723250D+00 MO Center= 1.6D-07, -3.2D-02, 4.3D-11, r^2= 8.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.929272 1 O s 2 -1.631562 1 O s 11 -0.426887 2 H s 13 -0.426887 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.089812 0.000000 -0.000000 0.021998 0.000000 2 H -0.000000 0.043069 1.777884 0.000000 -0.010999 -0.000155 3 H -0.000000 0.043069 -1.777884 0.000000 -0.010999 0.000155 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 10 neb: final energy -75.921874309569304 neb: running bead 11 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.909D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 224005 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1194572 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9218190587 4.49D-03 2.97D-03 250.2 2 -75.9218201920 4.16D-06 2.40D-06 250.8 Total DFT energy = -75.921820192024 One electron energy = -123.171185883525 Coulomb energy = 45.577062472628 Exchange-Corr. energy = -7.583788729444 Nuclear repulsion energy = 9.256091948317 Numeric. integr. density = 10.000000814621 Total iterative time = 1.4s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.237674D-01 MO Center= -7.3D-08, 1.2D-02, 5.3D-10, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.683908 1 O s 1 -0.231683 1 O s 2 0.221880 1 O s Vector 3 Occ=2.000000D+00 E=-5.593954D-01 MO Center= 5.0D-08, 1.8D-02, -9.0D-10, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.399172 1 O pz 9 0.326656 1 O pz 10 0.236638 2 H s 12 -0.236638 3 H s 11 0.157270 2 H s 13 -0.157270 3 H s Vector 4 Occ=2.000000D+00 E=-2.263642D-01 MO Center= 1.2D-06, 8.3D-02, 1.6D-10, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.632070 1 O py 4 0.516469 1 O py Vector 5 Occ=2.000000D+00 E=-2.258338D-01 MO Center= -7.3D-07, 4.7D-02, 1.8D-10, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.634849 1 O px 3 0.518361 1 O px Vector 6 Occ=0.000000D+00 E= 9.051424D-02 MO Center= -6.6D-08, -3.3D-02, -2.7D-10, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.175796 1 O s 11 -0.822124 2 H s 13 -0.822124 3 H s 10 -0.179121 2 H s 12 -0.179121 3 H s Vector 7 Occ=0.000000D+00 E= 2.238943D-01 MO Center= -1.1D-07, -3.7D-02, 1.5D-09, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.126969 2 H s 13 -1.126969 3 H s 9 -0.810510 1 O pz 5 -0.333383 1 O pz Vector 8 Occ=0.000000D+00 E= 7.806640D-01 MO Center= -5.0D-07, -4.7D-02, -1.4D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.900127 2 H s 12 0.900127 3 H s 11 -0.650872 2 H s 13 -0.650872 3 H s Vector 9 Occ=0.000000D+00 E= 1.238133D+00 MO Center= 1.4D-09, 1.1D-03, 6.7D-10, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.910854 2 H s 12 -0.910854 3 H s 5 -0.627635 1 O pz 11 -0.622350 2 H s 13 0.622350 3 H s Vector 10 Occ=0.000000D+00 E= 1.470347D+00 MO Center= 5.9D-07, 4.7D-02, 1.8D-10, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.030752 1 O px 7 -0.963387 1 O px Vector 11 Occ=0.000000D+00 E= 1.471064D+00 MO Center= 1.1D-09, 6.0D-02, 1.8D-10, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.030837 1 O py 8 -0.965733 1 O py Vector 12 Occ=0.000000D+00 E= 2.010025D+00 MO Center= 2.6D-07, 9.4D-02, -9.3D-11, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 2.088301 1 O pz 5 -0.916992 1 O pz 10 -0.788558 2 H s 12 0.788558 3 H s 11 -0.434168 2 H s 13 0.434168 3 H s Vector 13 Occ=0.000000D+00 E= 2.723275D+00 MO Center= 1.3D-07, 3.1D-02, 3.5D-10, r^2= 8.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.929296 1 O s 2 -1.631563 1 O s 11 -0.426940 2 H s 13 -0.426940 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 0.088091 0.000000 -0.000000 -0.021601 0.000000 2 H -0.000000 -0.042307 1.777980 0.000000 0.010801 -0.000195 3 H -0.000000 -0.042307 -1.777980 0.000000 0.010801 0.000195 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 11 neb: final energy -75.921820192023773 neb: running bead 12 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.858D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223954 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1194299 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9322057218 5.02D-03 2.64D-03 252.8 2 -75.9322091054 1.83D-05 9.57D-06 253.5 Total DFT energy = -75.932209105434 One electron energy = -122.994479609126 Coulomb energy = 45.460891562225 Exchange-Corr. energy = -7.577997973831 Nuclear repulsion energy = 9.179376915299 Numeric. integr. density = 10.000001946023 Total iterative time = 1.9s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.323074D-01 MO Center= -9.7D-08, 4.1D-02, 1.9D-10, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.684342 1 O s 1 -0.230724 1 O s 2 0.220917 1 O s Vector 3 Occ=2.000000D+00 E=-5.526269D-01 MO Center= 2.9D-08, 5.4D-02, -5.7D-10, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.398992 1 O pz 9 0.325285 1 O pz 10 0.237965 2 H s 12 -0.237965 3 H s 11 0.163990 2 H s 13 -0.163990 3 H s Vector 4 Occ=2.000000D+00 E=-2.352753D-01 MO Center= 1.2D-06, 2.3D-01, -1.1D-10, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.609308 1 O py 4 0.504112 1 O py 6 0.217340 1 O s Vector 5 Occ=2.000000D+00 E=-2.297208D-01 MO Center= -8.4D-07, 1.4D-01, 7.1D-12, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.633230 1 O px 3 0.520091 1 O px Vector 6 Occ=0.000000D+00 E= 8.912382D-02 MO Center= -1.4D-07, -9.5D-02, 1.2D-09, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.142068 1 O s 11 -0.822064 2 H s 13 -0.822064 3 H s 8 -0.196540 1 O py 10 -0.168095 2 H s 12 -0.168095 3 H s Vector 7 Occ=0.000000D+00 E= 2.181941D-01 MO Center= -5.9D-08, -1.0D-01, -5.0D-10, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.111774 2 H s 13 -1.111774 3 H s 9 -0.801255 1 O pz 5 -0.340568 1 O pz Vector 8 Occ=0.000000D+00 E= 7.997712D-01 MO Center= -3.6D-08, -1.3D-01, -3.2D-10, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.908656 2 H s 12 0.908656 3 H s 11 -0.638097 2 H s 13 -0.638097 3 H s Vector 9 Occ=0.000000D+00 E= 1.188338D+00 MO Center= 5.3D-10, 3.1D-03, 1.6D-10, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.937940 2 H s 12 -0.937940 3 H s 11 -0.635314 2 H s 13 0.635314 3 H s 5 -0.556390 1 O pz 9 -0.184595 1 O pz Vector 10 Occ=0.000000D+00 E= 1.466159D+00 MO Center= 1.8D-08, 1.4D-01, 7.1D-12, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.029880 1 O px 7 -0.964452 1 O px Vector 11 Occ=0.000000D+00 E= 1.472661D+00 MO Center= 2.7D-07, 1.8D-01, 4.9D-13, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.030278 1 O py 8 -0.985374 1 O py Vector 12 Occ=0.000000D+00 E= 1.919283D+00 MO Center= 1.4D-07, 2.5D-01, -4.4D-11, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.956743 1 O pz 5 -0.951379 1 O pz 10 -0.673453 2 H s 12 0.673453 3 H s 11 -0.427230 2 H s 13 0.427230 3 H s Vector 13 Occ=0.000000D+00 E= 2.718889D+00 MO Center= -1.4D-08, 9.1D-02, 2.1D-11, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.925898 1 O s 2 -1.631599 1 O s 11 -0.416929 2 H s 13 -0.416929 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 0.261898 0.000000 0.000000 -0.055503 0.000000 2 H -0.000000 -0.124853 1.756744 -0.000000 0.027751 0.006221 3 H -0.000000 -0.124853 -1.756744 -0.000000 0.027751 -0.006221 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 12 neb: final energy -75.932209105433557 neb: running bead 13 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.790D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223914 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1194096 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9493862764 1.06D-02 5.33D-03 254.6 2 -75.9493990659 4.38D-05 2.16D-05 255.0 Total DFT energy = -75.949399065899 One electron energy = -122.634921844530 Coulomb energy = 45.228396892779 Exchange-Corr. energy = -7.564600725495 Nuclear repulsion energy = 9.021726611346 Numeric. integr. density = 9.999999903591 Total iterative time = 1.1s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.446552D-01 MO Center= -5.9D-08, 8.4D-02, 7.8D-11, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.686582 1 O s 1 -0.229497 1 O s 2 0.219737 1 O s Vector 3 Occ=2.000000D+00 E=-5.378555D-01 MO Center= 2.0D-08, 9.0D-02, -5.5D-11, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.398991 1 O pz 9 0.327263 1 O pz 10 0.237754 2 H s 12 -0.237754 3 H s 11 0.176381 2 H s 13 -0.176381 3 H s Vector 4 Occ=2.000000D+00 E=-2.560859D-01 MO Center= 6.1D-07, 3.6D-01, -4.4D-12, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.567871 1 O py 4 0.482843 1 O py 6 0.336753 1 O s Vector 5 Occ=2.000000D+00 E=-2.371743D-01 MO Center= -4.0D-07, 2.3D-01, 1.5D-11, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.630139 1 O px 3 0.523386 1 O px Vector 6 Occ=0.000000D+00 E= 8.683551D-02 MO Center= -9.6D-08, -1.5D-01, -3.2D-10, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.077276 1 O s 11 -0.817624 2 H s 13 -0.817624 3 H s 8 -0.312918 1 O py 4 -0.180780 1 O py Vector 7 Occ=0.000000D+00 E= 2.063076D-01 MO Center= -3.5D-08, -1.5D-01, 4.2D-10, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.080154 2 H s 13 -1.080154 3 H s 9 -0.783692 1 O pz 5 -0.353532 1 O pz Vector 8 Occ=0.000000D+00 E= 8.389318D-01 MO Center= 6.0D-09, -1.9D-01, -3.3D-10, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.921488 2 H s 12 0.921488 3 H s 11 -0.620607 2 H s 13 -0.620607 3 H s 8 0.157821 1 O py Vector 9 Occ=0.000000D+00 E= 1.097257D+00 MO Center= -1.4D-09, -1.1D-03, 2.3D-10, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.958247 2 H s 12 -0.958247 3 H s 11 -0.675807 2 H s 13 0.675807 3 H s 5 -0.438032 1 O pz 9 -0.248302 1 O pz Vector 10 Occ=0.000000D+00 E= 1.458146D+00 MO Center= 1.9D-09, 2.3D-01, 1.5D-11, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.028209 1 O px 7 -0.966474 1 O px Vector 11 Occ=0.000000D+00 E= 1.478021D+00 MO Center= 1.8D-07, 3.0D-01, 6.6D-12, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.026944 1 O py 8 -1.025935 1 O py 6 0.159090 1 O s Vector 12 Occ=0.000000D+00 E= 1.805357D+00 MO Center= 8.3D-08, 3.6D-01, -2.1D-11, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.754663 1 O pz 5 -0.995173 1 O pz 10 -0.500097 2 H s 12 0.500097 3 H s 11 -0.418939 2 H s 13 0.418939 3 H s Vector 13 Occ=0.000000D+00 E= 2.712060D+00 MO Center= -1.7D-08, 1.5D-01, 4.7D-11, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.917045 1 O s 2 -1.630764 1 O s 11 -0.396428 2 H s 13 -0.396428 3 H s 8 -0.212978 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 0.441055 0.000000 0.000000 -0.062623 0.000000 2 H -0.000000 -0.206888 1.714387 -0.000000 0.031312 0.016333 3 H -0.000000 -0.206888 -1.714387 -0.000000 0.031312 -0.016333 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.11 | ---------------------------------------- | WALL | 0.00 | 0.13 | ---------------------------------------- neb: finished bead 13 neb: final energy -75.949399065899200 neb: running bead 14 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.577D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223866 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1193812 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9647368621 1.13D-02 5.33D-03 257.4 2 -75.9647505263 4.27D-05 2.08D-05 258.3 Total DFT energy = -75.964750526282 One electron energy = -122.264886976105 Coulomb energy = 44.983756386073 Exchange-Corr. energy = -7.549315028083 Nuclear repulsion energy = 8.865695091834 Numeric. integr. density = 9.999998553737 Total iterative time = 2.0s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.562658D-01 MO Center= 2.6D-08, 1.4D-01, -1.1D-08, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.689066 1 O s 1 -0.228490 1 O s 2 0.218797 1 O s Vector 3 Occ=2.000000D+00 E=-5.186708D-01 MO Center= -8.3D-09, 1.3D-01, 5.6D-09, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.400467 1 O pz 9 0.333831 1 O pz 10 0.235160 2 H s 12 -0.235160 3 H s 11 0.190963 2 H s 13 -0.190963 3 H s Vector 4 Occ=2.000000D+00 E=-2.848412D-01 MO Center= -1.8D-07, 4.4D-01, -2.8D-09, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.523810 1 O py 4 0.461224 1 O py 6 0.412835 1 O s Vector 5 Occ=2.000000D+00 E=-2.458271D-01 MO Center= 9.7D-08, 3.2D-01, -4.7D-09, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.626761 1 O px 3 0.526973 1 O px Vector 6 Occ=0.000000D+00 E= 8.579018D-02 MO Center= 3.0D-08, -1.8D-01, 4.2D-08, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.009098 1 O s 11 -0.809627 2 H s 13 -0.809627 3 H s 8 -0.398229 1 O py 4 -0.229318 1 O py Vector 7 Occ=0.000000D+00 E= 1.915204D-01 MO Center= 1.2D-08, -1.6D-01, -5.2D-08, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.046440 2 H s 13 -1.046440 3 H s 9 -0.761383 1 O pz 5 -0.365782 1 O pz Vector 8 Occ=0.000000D+00 E= 8.904450D-01 MO Center= -1.2D-08, -2.1D-01, 7.6D-08, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.931332 2 H s 12 0.931332 3 H s 11 -0.604101 2 H s 13 -0.604101 3 H s 4 0.186105 1 O py 8 0.168121 1 O py Vector 9 Occ=0.000000D+00 E= 1.006092D+00 MO Center= 2.1D-09, -2.0D-02, -6.2D-08, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.955326 2 H s 12 -0.955326 3 H s 11 -0.740075 2 H s 13 0.740075 3 H s 5 -0.327571 1 O pz 9 -0.254277 1 O pz Vector 10 Occ=0.000000D+00 E= 1.449112D+00 MO Center= 5.7D-10, 3.2D-01, -4.7D-09, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.026376 1 O px 7 -0.968668 1 O px Vector 11 Occ=0.000000D+00 E= 1.491594D+00 MO Center= -6.9D-08, 4.2D-01, -3.1D-09, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.080295 1 O py 4 1.016944 1 O py 10 -0.178642 2 H s 12 -0.178642 3 H s 6 0.169681 1 O s Vector 12 Occ=0.000000D+00 E= 1.719602D+00 MO Center= -2.9D-08, 4.3D-01, -3.4D-09, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.580075 1 O pz 5 -1.021016 1 O pz 11 -0.418128 2 H s 13 0.418128 3 H s 10 -0.352394 2 H s 12 0.352394 3 H s Vector 13 Occ=0.000000D+00 E= 2.710760D+00 MO Center= 8.1D-09, 1.9D-01, -7.2D-09, r^2= 7.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.909898 1 O s 2 -1.628915 1 O s 11 -0.371580 2 H s 13 -0.371580 3 H s 8 -0.317395 1 O py 10 -0.188399 2 H s 12 -0.188399 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -0.000000 0.610919 -0.000000 0.000000 -0.039765 -0.000000 2 H 0.000000 -0.275563 1.645132 -0.000000 0.019882 0.020037 3 H 0.000000 -0.275563 -1.645132 -0.000000 0.019882 -0.020037 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 14 neb: final energy -75.964750526281506 neb: running bead 15 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.565D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223821 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1193589 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9725170286 1.32D-02 5.86D-03 259.3 2 -75.9725346912 4.42D-05 1.95D-05 259.6 Total DFT energy = -75.972534691153 One electron energy = -122.096826303224 Coulomb energy = 44.852853148565 Exchange-Corr. energy = -7.541585231288 Nuclear repulsion energy = 8.813023694794 Numeric. integr. density = 9.999999459926 Total iterative time = 0.9s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.674477D-01 MO Center= -2.2D-08, 1.4D-01, 2.4D-10, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.688246 1 O s 1 -0.227370 1 O s 2 0.217722 1 O s Vector 3 Occ=2.000000D+00 E=-5.020919D-01 MO Center= 7.8D-09, 1.2D-01, -1.0D-10, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.403927 1 O pz 9 0.341203 1 O pz 10 0.232591 2 H s 12 -0.232591 3 H s 11 0.203626 2 H s 13 -0.203626 3 H s Vector 4 Occ=2.000000D+00 E=-3.111961D-01 MO Center= 1.3D-07, 4.5D-01, 2.8D-10, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.490508 1 O py 6 0.455130 1 O s 4 0.445228 1 O py Vector 5 Occ=2.000000D+00 E=-2.529023D-01 MO Center= -6.4D-08, 3.5D-01, 3.1D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.624428 1 O px 3 0.529441 1 O px Vector 6 Occ=0.000000D+00 E= 8.657113D-02 MO Center= -2.5D-08, -2.6D-01, -1.8D-09, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.965384 1 O s 11 -0.803235 2 H s 13 -0.803235 3 H s 8 -0.449946 1 O py 4 -0.257135 1 O py Vector 7 Occ=0.000000D+00 E= 1.808228D-01 MO Center= -9.3D-09, -2.0D-01, 1.6D-09, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.034249 2 H s 13 -1.034249 3 H s 9 -0.741282 1 O pz 5 -0.371704 1 O pz Vector 8 Occ=0.000000D+00 E= 9.416929D-01 MO Center= 1.3D-08, -2.5D-01, 1.5D-08, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.935878 2 H s 12 0.935878 3 H s 11 -0.587744 2 H s 13 -0.587744 3 H s 4 0.265856 1 O py 8 0.156255 1 O py Vector 9 Occ=0.000000D+00 E= 9.436318D-01 MO Center= -3.1D-09, -8.8D-02, -1.5D-08, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.945169 2 H s 12 -0.945169 3 H s 11 -0.798002 2 H s 13 0.798002 3 H s 5 -0.250328 1 O pz 9 -0.244451 1 O pz Vector 10 Occ=0.000000D+00 E= 1.442174D+00 MO Center= 1.8D-09, 3.5D-01, 3.1D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.025105 1 O px 7 -0.970174 1 O px Vector 11 Occ=0.000000D+00 E= 1.511936D+00 MO Center= 6.0D-08, 4.8D-01, 4.5D-10, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.133900 1 O py 4 -0.999797 1 O py 10 0.262979 2 H s 12 0.262979 3 H s 6 -0.162281 1 O s Vector 12 Occ=0.000000D+00 E= 1.667597D+00 MO Center= 2.4D-08, 4.3D-01, 3.0D-10, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.472191 1 O pz 5 -1.031414 1 O pz 11 -0.434846 2 H s 13 0.434846 3 H s 10 -0.253098 2 H s 12 0.253098 3 H s Vector 13 Occ=0.000000D+00 E= 2.719870D+00 MO Center= -9.9D-09, 1.8D-01, 2.9D-10, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.915870 1 O s 2 -1.627399 1 O s 8 -0.416869 1 O py 11 -0.351143 2 H s 13 -0.351143 3 H s 10 -0.241261 2 H s 12 -0.241261 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 0.656532 0.000000 -0.000000 -0.012980 -0.000000 2 H -0.000000 -0.409438 1.553796 0.000000 0.006490 0.011432 3 H -0.000000 -0.409438 -1.553796 0.000000 0.006490 -0.011432 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 15 neb: final energy -75.972534691152731 neb: running bead 16 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.553D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223800 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1193508 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9739572288 5.27D-04 2.21D-04 260.0 2 -75.9739572453 1.55D-05 7.72D-06 261.1 Total DFT energy = -75.973957245304 One electron energy = -122.091207799689 Coulomb energy = 44.826611719477 Exchange-Corr. energy = -7.540824075778 Nuclear repulsion energy = 8.831462910686 Numeric. integr. density = 10.000001655063 Total iterative time = 1.4s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.752168D-01 MO Center= -2.0D-08, 9.4D-02, 4.1D-10, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.685642 1 O s 1 -0.226431 1 O s 2 0.216834 1 O s Vector 3 Occ=2.000000D+00 E=-4.932729D-01 MO Center= 7.3D-09, 7.5D-02, -1.9D-11, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.406929 1 O pz 9 0.345706 1 O pz 10 0.231312 2 H s 12 -0.231312 3 H s 11 0.210807 2 H s 13 -0.210807 3 H s Vector 4 Occ=2.000000D+00 E=-3.257379D-01 MO Center= 1.1D-07, 4.1D-01, 6.1D-10, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.474903 1 O s 8 0.473645 1 O py 4 0.437250 1 O py Vector 5 Occ=2.000000D+00 E=-2.565715D-01 MO Center= -5.1D-08, 3.2D-01, 6.3D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623467 1 O px 3 0.530456 1 O px Vector 6 Occ=0.000000D+00 E= 8.728504D-02 MO Center= -2.3D-08, -3.4D-01, -3.8D-12, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.948560 1 O s 11 -0.800077 2 H s 13 -0.800077 3 H s 8 -0.472163 1 O py 4 -0.268245 1 O py Vector 7 Occ=0.000000D+00 E= 1.770095D-01 MO Center= -7.9D-09, -2.6D-01, -1.8D-10, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.039865 2 H s 13 -1.039865 3 H s 9 -0.730699 1 O pz 5 -0.372728 1 O pz Vector 8 Occ=0.000000D+00 E= 9.153259D-01 MO Center= -3.3D-09, -1.6D-01, -5.4D-10, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.938562 2 H s 12 -0.938562 3 H s 11 -0.828367 2 H s 13 0.828367 3 H s 9 -0.241060 1 O pz 5 -0.213827 1 O pz Vector 9 Occ=0.000000D+00 E= 9.726648D-01 MO Center= 1.3D-08, -3.1D-01, -6.4D-11, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.936894 2 H s 12 0.936894 3 H s 11 -0.577307 2 H s 13 -0.577307 3 H s 4 0.314938 1 O py Vector 10 Occ=0.000000D+00 E= 1.438813D+00 MO Center= 2.2D-09, 3.2D-01, 6.3D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024580 1 O px 7 -0.970791 1 O px Vector 11 Occ=0.000000D+00 E= 1.526408D+00 MO Center= 5.4D-08, 4.8D-01, 8.1D-10, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.166518 1 O py 4 -0.985782 1 O py 10 0.315202 2 H s 12 0.315202 3 H s 6 -0.156767 1 O s Vector 12 Occ=0.000000D+00 E= 1.645943D+00 MO Center= 2.1D-08, 3.8D-01, 7.5D-10, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.426816 1 O pz 5 -1.034462 1 O pz 11 -0.453526 2 H s 13 0.453526 3 H s 10 -0.205675 2 H s 12 0.205675 3 H s Vector 13 Occ=0.000000D+00 E= 2.729577D+00 MO Center= -1.0D-08, 1.3D-01, 3.6D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.926745 1 O s 2 -1.626833 1 O s 8 -0.477303 1 O py 11 -0.340589 2 H s 13 -0.340589 3 H s 10 -0.275902 2 H s 12 -0.275902 3 H s 4 0.153994 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 0.602836 0.000000 -0.000000 -0.001009 -0.000000 2 H -0.000000 -0.550457 1.488893 0.000000 0.000505 0.000898 3 H -0.000000 -0.550457 -1.488893 0.000000 0.000505 -0.000898 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 16 neb: final energy -75.973957245303680 neb: running bead 17 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.778D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 224074 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1194967 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9739648971 7.22D-04 4.25D-04 261.8 2 -75.9739649467 2.15D-05 9.77D-06 262.1 Total DFT energy = -75.973964946701 One electron energy = -122.089570856515 Coulomb energy = 44.824501223035 Exchange-Corr. energy = -7.540714756898 Nuclear repulsion energy = 8.831819443678 Numeric. integr. density = 10.000001584984 Total iterative time = 0.6s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.756340D-01 MO Center= -3.8D-08, 2.5D-02, 5.7D-10, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.685488 1 O s 1 -0.226375 1 O s 2 0.216781 1 O s Vector 3 Occ=2.000000D+00 E=-4.926928D-01 MO Center= 1.9D-08, 5.8D-03, -5.9D-13, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.407103 1 O pz 9 0.346011 1 O pz 10 0.231199 2 H s 12 -0.231199 3 H s 11 0.211292 2 H s 13 -0.211292 3 H s Vector 4 Occ=2.000000D+00 E=-3.265849D-01 MO Center= 3.1D-07, 3.4D-01, 7.9D-10, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.475994 1 O s 8 0.472660 1 O py 4 0.436784 1 O py Vector 5 Occ=2.000000D+00 E=-2.567728D-01 MO Center= -1.5D-07, 2.5D-01, 7.1D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623412 1 O px 3 0.530514 1 O px Vector 6 Occ=0.000000D+00 E= 8.725007D-02 MO Center= -7.9D-08, -4.1D-01, -2.9D-09, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.947419 1 O s 11 -0.799740 2 H s 13 -0.799740 3 H s 8 -0.473394 1 O py 4 -0.268886 1 O py Vector 7 Occ=0.000000D+00 E= 1.767564D-01 MO Center= -2.0D-08, -3.3D-01, 2.9D-09, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.040168 2 H s 13 -1.040168 3 H s 9 -0.730042 1 O pz 5 -0.372786 1 O pz Vector 8 Occ=0.000000D+00 E= 9.137377D-01 MO Center= -8.6D-09, -2.3D-01, 1.8D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.938089 2 H s 12 -0.938089 3 H s 11 -0.830353 2 H s 13 0.830353 3 H s 9 -0.240391 1 O pz 5 -0.211861 1 O pz Vector 9 Occ=0.000000D+00 E= 9.742966D-01 MO Center= 3.9D-08, -3.8D-01, -2.8D-09, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.936793 2 H s 12 0.936793 3 H s 11 -0.576886 2 H s 13 -0.576886 3 H s 4 0.317828 1 O py Vector 10 Occ=0.000000D+00 E= 1.438626D+00 MO Center= 1.5D-08, 2.5D-01, 7.1D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024550 1 O px 7 -0.970827 1 O px Vector 11 Occ=0.000000D+00 E= 1.527349D+00 MO Center= 1.4D-07, 4.1D-01, 8.6D-10, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.168392 1 O py 4 -0.984864 1 O py 10 0.318325 2 H s 12 0.318325 3 H s 6 -0.156196 1 O s Vector 12 Occ=0.000000D+00 E= 1.644840D+00 MO Center= 5.4D-08, 3.2D-01, 7.8D-10, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.424302 1 O pz 5 -1.034579 1 O pz 11 -0.454476 2 H s 13 0.454476 3 H s 10 -0.203194 2 H s 12 0.203194 3 H s Vector 13 Occ=0.000000D+00 E= 2.730091D+00 MO Center= -3.1D-08, 6.5D-02, 5.4D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.927152 1 O s 2 -1.626734 1 O s 8 -0.480827 1 O py 11 -0.339860 2 H s 13 -0.339860 3 H s 10 -0.277954 2 H s 12 -0.277954 3 H s 4 0.155177 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 0.474091 0.000000 0.000000 -0.000256 0.000000 2 H -0.000000 -0.684241 1.485116 -0.000000 0.000128 0.000296 3 H -0.000000 -0.684241 -1.485116 -0.000000 0.000128 -0.000296 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 17 neb: final energy -75.973964946700647 neb: running bead 18 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.573D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 224074 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1593236 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9739642863 1.48D-03 6.70D-04 262.4 2 -75.9739644297 4.41D-05 2.04D-05 262.7 Total DFT energy = -75.973964429730 One electron energy = -122.090922448023 Coulomb energy = 44.823938077146 Exchange-Corr. energy = -7.540737866332 Nuclear repulsion energy = 8.833757807479 Numeric. integr. density = 10.000001509429 Total iterative time = 0.3s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.761023D-01 MO Center= -2.1D-08, -4.3D-02, 4.6D-10, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.685287 1 O s 1 -0.226313 1 O s 2 0.216724 1 O s Vector 3 Occ=2.000000D+00 E=-4.922001D-01 MO Center= 8.1D-09, -6.2D-02, 1.4D-10, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.407294 1 O pz 9 0.346277 1 O pz 10 0.231121 2 H s 12 -0.231121 3 H s 11 0.211713 2 H s 13 -0.211713 3 H s Vector 4 Occ=2.000000D+00 E=-3.273865D-01 MO Center= 1.3D-07, 2.7D-01, 7.8D-10, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.477057 1 O s 8 0.471746 1 O py 4 0.436355 1 O py Vector 5 Occ=2.000000D+00 E=-2.569685D-01 MO Center= -5.8D-08, 1.8D-01, 6.9D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623368 1 O px 3 0.530560 1 O px Vector 6 Occ=0.000000D+00 E= 8.727476D-02 MO Center= -2.5D-08, -4.8D-01, -1.1D-09, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.946606 1 O s 11 -0.799545 2 H s 13 -0.799545 3 H s 8 -0.474504 1 O py 4 -0.269427 1 O py Vector 7 Occ=0.000000D+00 E= 1.765937D-01 MO Center= -8.7D-09, -4.0D-01, 6.8D-10, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.040783 2 H s 13 -1.040783 3 H s 9 -0.729468 1 O pz 5 -0.372797 1 O pz Vector 8 Occ=0.000000D+00 E= 9.123012D-01 MO Center= -3.8D-09, -3.0D-01, -2.7D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.937704 2 H s 12 -0.937704 3 H s 11 -0.832031 2 H s 13 0.832031 3 H s 9 -0.240198 1 O pz 5 -0.209982 1 O pz Vector 9 Occ=0.000000D+00 E= 9.760169D-01 MO Center= 1.7D-08, -4.5D-01, 2.0D-09, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.936794 2 H s 12 0.936794 3 H s 11 -0.576312 2 H s 13 -0.576312 3 H s 4 0.320628 1 O py Vector 10 Occ=0.000000D+00 E= 1.438451D+00 MO Center= 2.8D-09, 1.8D-01, 6.9D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024526 1 O px 7 -0.970855 1 O px Vector 11 Occ=0.000000D+00 E= 1.528218D+00 MO Center= 6.0D-08, 3.4D-01, 7.9D-10, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.170263 1 O py 4 -0.983973 1 O py 10 0.321321 2 H s 12 0.321321 3 H s 6 -0.155888 1 O s Vector 12 Occ=0.000000D+00 E= 1.643797D+00 MO Center= 2.3D-08, 2.5D-01, 8.5D-10, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.422054 1 O pz 5 -1.034700 1 O pz 11 -0.455686 2 H s 13 0.455686 3 H s 10 -0.200736 2 H s 12 0.200736 3 H s Vector 13 Occ=0.000000D+00 E= 2.730703D+00 MO Center= -1.2D-08, -3.7D-03, 4.4D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.927887 1 O s 2 -1.626699 1 O s 8 -0.484289 1 O py 11 -0.339274 2 H s 13 -0.339274 3 H s 10 -0.279984 2 H s 12 -0.279984 3 H s 4 0.156266 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 0.346926 0.000000 0.000000 0.000304 -0.000000 2 H -0.000000 -0.815975 1.481243 -0.000000 -0.000152 -0.000405 3 H -0.000000 -0.815975 -1.481243 -0.000000 -0.000152 0.000405 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 18 neb: final energy -75.973964429730231 neb: running bead 19 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.430D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 224074 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1194967 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9739413413 1.35D-02 6.46D-03 262.9 2 -75.9739548787 4.41D-05 2.84D-05 263.2 Total DFT energy = -75.973954878654 One electron energy = -122.089280579299 Coulomb energy = 44.821746315754 Exchange-Corr. energy = -7.540625874975 Nuclear repulsion energy = 8.834205259866 Numeric. integr. density = 10.000001412395 Total iterative time = 0.4s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.765483D-01 MO Center= -1.6D-08, -1.1D-01, -6.5D-10, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.685124 1 O s 1 -0.226253 1 O s 2 0.216669 1 O s Vector 3 Occ=2.000000D+00 E=-4.915815D-01 MO Center= 2.8D-09, -1.3D-01, 5.2D-10, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.407478 1 O pz 9 0.346605 1 O pz 10 0.231003 2 H s 12 -0.231003 3 H s 11 0.212234 2 H s 13 -0.212234 3 H s Vector 4 Occ=2.000000D+00 E=-3.282865D-01 MO Center= 3.3D-08, 2.1D-01, 1.9D-10, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.478215 1 O s 8 0.470697 1 O py 4 0.435857 1 O py Vector 5 Occ=2.000000D+00 E=-2.571836D-01 MO Center= -2.5D-09, 1.2D-01, -6.8D-11, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623307 1 O px 3 0.530624 1 O px Vector 6 Occ=0.000000D+00 E= 8.723012D-02 MO Center= 8.7D-10, -5.5D-01, 3.3D-09, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.945388 1 O s 11 -0.799171 2 H s 13 -0.799171 3 H s 8 -0.475793 1 O py 4 -0.270104 1 O py Vector 7 Occ=0.000000D+00 E= 1.763302D-01 MO Center= -3.0D-09, -4.7D-01, -4.5D-09, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.041145 2 H s 13 -1.041145 3 H s 9 -0.728771 1 O pz 5 -0.372852 1 O pz Vector 8 Occ=0.000000D+00 E= 9.106511D-01 MO Center= -1.3D-09, -3.7D-01, 9.3D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.937198 2 H s 12 -0.937198 3 H s 11 -0.834150 2 H s 13 0.834150 3 H s 9 -0.239459 1 O pz 5 -0.207938 1 O pz Vector 9 Occ=0.000000D+00 E= 9.777230D-01 MO Center= -4.2D-10, -5.2D-01, -8.4D-09, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.936665 2 H s 12 0.936665 3 H s 11 -0.575882 2 H s 13 -0.575882 3 H s 4 0.323693 1 O py Vector 10 Occ=0.000000D+00 E= 1.438251D+00 MO Center= -2.7D-09, 1.2D-01, -6.8D-11, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024493 1 O px 7 -0.970894 1 O px Vector 11 Occ=0.000000D+00 E= 1.529225D+00 MO Center= 2.1D-08, 2.8D-01, 5.1D-10, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.172245 1 O py 4 -0.982979 1 O py 10 0.324637 2 H s 12 0.324637 3 H s 6 -0.155258 1 O s Vector 12 Occ=0.000000D+00 E= 1.642658D+00 MO Center= 8.1D-09, 1.8D-01, -2.7D-10, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.419443 1 O pz 5 -1.034813 1 O pz 11 -0.456707 2 H s 13 0.456707 3 H s 10 -0.198158 2 H s 12 0.198158 3 H s Vector 13 Occ=0.000000D+00 E= 2.731246D+00 MO Center= -2.5D-09, -7.3D-02, -3.4D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.928314 1 O s 2 -1.626587 1 O s 8 -0.488028 1 O py 11 -0.338493 2 H s 13 -0.338493 3 H s 10 -0.282169 2 H s 12 -0.282169 3 H s 4 0.157516 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 0.218903 -0.000000 -0.000000 0.001080 -0.000000 2 H -0.000000 -0.949287 1.477209 0.000000 -0.000540 -0.001059 3 H -0.000000 -0.949287 -1.477209 0.000000 -0.000540 0.001059 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 19 neb: final energy -75.973954878654325 neb: sum0,sum0_old= 1.8626700468780720E-003 2.2937982677648325E-003 1 T 0.50000000000000000 neb: Path Energy # 5 ---------------------------- neb: 1 -75.970000166349976 neb: 2 -75.973952827284535 neb: 3 -75.973963409856907 neb: 4 -75.973965479893025 neb: 5 -75.973959423001773 neb: 6 -75.972741744382049 neb: 7 -75.965037458156431 neb: 8 -75.949670053095119 neb: 9 -75.932401291950484 neb: 10 -75.921874309569304 neb: 11 -75.921820192023773 neb: 12 -75.932209105433557 neb: 13 -75.949399065899200 neb: 14 -75.964750526281506 neb: 15 -75.972534691152731 neb: 16 -75.973957245303680 neb: 17 -75.973964946700647 neb: 18 -75.973964429730231 neb: 19 -75.973954878654325 neb: 20 -75.970000163960066 XYZ FILE for bead_list:bead_list ------------------------------------------ 3 energy= -75.970000166349976 O 0.000000 -0.022939 0.000000 H 0.000000 0.550469 0.754065 H 0.000000 0.550469 -0.754065 3 energy= -75.973952827284535 O 0.000000 -0.114422 0.000000 H -0.000000 0.503421 0.781174 H -0.000000 0.503421 -0.781174 3 energy= -75.973963409856907 O 0.000000 -0.182199 0.000000 H -0.000000 0.433646 0.783444 H -0.000000 0.433646 -0.783444 3 energy= -75.973965479893025 O 0.000000 -0.248972 0.000000 H -0.000000 0.364453 0.785469 H -0.000000 0.364453 -0.785469 3 energy= -75.973959423001773 O 0.000000 -0.317368 0.000000 H -0.000000 0.293631 0.787576 H -0.000000 0.293631 -0.787576 3 energy= -75.972741744382049 O 0.000000 -0.349424 0.000000 H -0.000000 0.219597 0.820018 H -0.000000 0.219597 -0.820018 3 energy= -75.965037458156431 O 0.000000 -0.324739 0.000000 H -0.000000 0.147013 0.869377 H -0.000000 0.147013 -0.869377 3 energy= -75.949670053095119 O 0.000000 -0.234756 0.000000 H -0.000000 0.110027 0.906476 H -0.000000 0.110027 -0.906476 3 energy= -75.932401291950484 O 0.000000 -0.139883 0.000000 H -0.000000 0.066607 0.929636 H -0.000000 0.066607 -0.929636 3 energy= -75.921874309569304 O 0.000000 -0.047527 0.000000 H -0.000000 0.022791 0.940815 H -0.000000 0.022791 -0.940815 3 energy= -75.921820192023773 O 0.000000 0.046616 0.000000 H -0.000000 -0.022388 0.940866 H -0.000000 -0.022388 -0.940866 3 energy= -75.932209105433557 O 0.000000 0.138591 0.000000 H -0.000000 -0.066069 0.929628 H -0.000000 -0.066069 -0.929628 3 energy= -75.949399065899200 O 0.000000 0.233396 0.000000 H -0.000000 -0.109480 0.907214 H -0.000000 -0.109480 -0.907214 3 energy= -75.964750526281506 O -0.000000 0.323284 -0.000000 H 0.000000 -0.145822 0.870566 H 0.000000 -0.145822 -0.870566 3 energy= -75.972534691152731 O 0.000000 0.347421 0.000000 H -0.000000 -0.216665 0.822233 H -0.000000 -0.216665 -0.822233 3 energy= -75.973957245303680 O 0.000000 0.319007 0.000000 H -0.000000 -0.291289 0.787888 H -0.000000 -0.291289 -0.787888 3 energy= -75.973964946700647 O 0.000000 0.250878 0.000000 H -0.000000 -0.362085 0.785889 H -0.000000 -0.362085 -0.785889 3 energy= -75.973964429730231 O 0.000000 0.183585 0.000000 H -0.000000 -0.431795 0.783840 H -0.000000 -0.431795 -0.783840 3 energy= -75.973954878654325 O 0.000000 0.115838 -0.000000 H -0.000000 -0.502341 0.781705 H -0.000000 -0.502341 -0.781705 3 energy= -75.970000163960066 O 0.000000 0.022939 0.000000 H 0.000000 -0.550469 0.754065 H 0.000000 -0.550469 -0.754065 neb: imax,Gmax= 56 1.7459088701219067E-002 NEB Method algorithm = 0 maxiter = 30 nbeads = 20 nhist = 5 natoms = 3 stepsize = 0.500E+00 trust = 0.100E+00 kbeads = 0.100E+01 Gmax tolerance = 0.450E-02 Grms tolerance = 0.300E-02 Xmax tolerance = 0.540E-02 Xrms tolerance = 0.360E-02 Step Intrinsic E Mid-Point E Minimum E Maximum E Gmax Grms Xrms Xmax Walltime ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- -------- @neb 5 -75.960646 -75.921874 -75.973965 -75.921820 0.17459 0.00240 0.00241 0.22047 6751.5 ok ok neb: iteration # 6 3 neb: using fixed point neb: ||,= 1.2417138671744848E-002 7.8502162370764419E-003 neb: running internal beads neb: running bead 2 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.493D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 224074 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1194967 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9738701783 2.15D-02 1.00D-02 265.1 2 -75.9739025911 7.33D-05 4.96D-05 265.4 Total DFT energy = -75.973902591119 One electron energy = -121.984103299653 Coulomb energy = 44.769715541199 Exchange-Corr. energy = -7.535947429551 Nuclear repulsion energy = 8.776432596886 Numeric. integr. density = 10.000001375888 Total iterative time = 1.8s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.739601D-01 MO Center= -2.0D-08, 1.1D-01, 4.9D-10, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.686956 1 O s 1 -0.226522 1 O s 2 0.216931 1 O s Vector 3 Occ=2.000000D+00 E=-4.893136D-01 MO Center= 5.3D-09, 1.3D-01, 3.6D-11, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.406697 1 O pz 9 0.347733 1 O pz 10 0.229741 2 H s 12 -0.229741 3 H s 11 0.213820 2 H s 13 -0.213820 3 H s Vector 4 Occ=2.000000D+00 E=-3.284203D-01 MO Center= 7.2D-08, -2.0D-01, 6.1D-10, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 -0.477143 1 O s 8 0.469921 1 O py 4 0.435208 1 O py Vector 5 Occ=2.000000D+00 E=-2.569721D-01 MO Center= -3.2D-08, -1.2D-01, 5.8D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623067 1 O px 3 0.530878 1 O px Vector 6 Occ=0.000000D+00 E= 8.493027D-02 MO Center= -4.3D-09, 5.5D-01, -1.4D-09, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.935318 1 O s 11 -0.794248 2 H s 13 -0.794248 3 H s 8 0.477682 1 O py 4 0.272539 1 O py Vector 7 Occ=0.000000D+00 E= 1.734630D-01 MO Center= -5.5D-09, 4.7D-01, 1.2D-09, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.029813 2 H s 13 -1.029813 3 H s 9 -0.726706 1 O pz 5 -0.374256 1 O pz Vector 8 Occ=0.000000D+00 E= 9.083851D-01 MO Center= -2.7D-09, 3.8D-01, -3.6D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.934816 2 H s 12 -0.934816 3 H s 11 -0.842102 2 H s 13 0.842102 3 H s 9 -0.222664 1 O pz 5 -0.208708 1 O pz Vector 9 Occ=0.000000D+00 E= 9.711754D-01 MO Center= 1.2D-08, 5.2D-01, 2.8D-09, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.932762 2 H s 12 0.932762 3 H s 11 -0.582473 2 H s 13 -0.582473 3 H s 4 -0.321853 1 O py Vector 10 Occ=0.000000D+00 E= 1.438163D+00 MO Center= -1.4D-09, -1.2D-01, 5.8D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024361 1 O px 7 -0.971048 1 O px Vector 11 Occ=0.000000D+00 E= 1.530522D+00 MO Center= 3.9D-08, -2.8D-01, 5.9D-10, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.168888 1 O py 4 -0.983295 1 O py 10 -0.323843 2 H s 12 -0.323843 3 H s 2 0.151039 1 O s Vector 12 Occ=0.000000D+00 E= 1.642867D+00 MO Center= 1.5D-08, -1.8D-01, 7.5D-10, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.414873 1 O pz 5 -1.034275 1 O pz 11 -0.445666 2 H s 13 0.445666 3 H s 10 -0.202415 2 H s 12 0.202415 3 H s Vector 13 Occ=0.000000D+00 E= 2.726729D+00 MO Center= -6.1D-09, 7.3D-02, 4.2D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.915399 1 O s 2 -1.624228 1 O s 8 0.484099 1 O py 11 -0.334382 2 H s 13 -0.334382 3 H s 10 -0.279403 2 H s 12 -0.279403 3 H s 4 -0.158744 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.218444 0.000000 -0.000000 -0.006578 -0.000000 2 H -0.000000 0.957559 1.486842 0.000000 0.003289 0.003331 3 H -0.000000 0.957559 -1.486842 0.000000 0.003289 -0.003331 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 2 neb: final energy -75.973902591118630 neb: running bead 3 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.563D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 224074 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1194967 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9739642368 2.85D-03 1.05D-03 265.7 2 -75.9739646775 6.17D-06 2.82D-06 266.0 Total DFT energy = -75.973964677522 One electron energy = -122.077424835019 Coulomb energy = 44.817557191021 Exchange-Corr. energy = -7.540147205060 Nuclear repulsion energy = 8.826050171535 Numeric. integr. density = 10.000001527502 Total iterative time = 0.4s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.756662D-01 MO Center= -2.0D-08, 4.6D-02, 4.8D-10, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.685568 1 O s 1 -0.226361 1 O s 2 0.216770 1 O s Vector 3 Occ=2.000000D+00 E=-4.920321D-01 MO Center= 7.6D-09, 6.5D-02, 2.1D-10, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.407149 1 O pz 9 0.346358 1 O pz 10 0.230983 2 H s 12 -0.230983 3 H s 11 0.211807 2 H s 13 -0.211807 3 H s Vector 4 Occ=2.000000D+00 E=-3.272122D-01 MO Center= 1.2D-07, -2.7D-01, 9.4D-10, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 -0.476683 1 O s 8 0.471863 1 O py 4 0.436372 1 O py Vector 5 Occ=2.000000D+00 E=-2.568950D-01 MO Center= -5.3D-08, -1.8D-01, 8.0D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623347 1 O px 3 0.530582 1 O px Vector 6 Occ=0.000000D+00 E= 8.698254D-02 MO Center= -2.4D-08, 4.8D-01, -8.8D-10, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.945535 1 O s 11 -0.798977 2 H s 13 -0.798977 3 H s 8 0.474485 1 O py 4 0.269607 1 O py Vector 7 Occ=0.000000D+00 E= 1.762772D-01 MO Center= -8.2D-09, 4.1D-01, 2.7D-10, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.039218 2 H s 13 -1.039218 3 H s 9 -0.729352 1 O pz 5 -0.372971 1 O pz Vector 8 Occ=0.000000D+00 E= 9.123500D-01 MO Center= -3.6D-09, 3.1D-01, -2.0D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.937491 2 H s 12 -0.937491 3 H s 11 -0.832643 2 H s 13 0.832643 3 H s 9 -0.238123 1 O pz 5 -0.210530 1 O pz Vector 9 Occ=0.000000D+00 E= 9.747875D-01 MO Center= 1.5D-08, 4.5D-01, 1.3D-09, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.936300 2 H s 12 0.936300 3 H s 11 -0.577281 2 H s 13 -0.577281 3 H s 4 -0.319742 1 O py Vector 10 Occ=0.000000D+00 E= 1.438481D+00 MO Center= 2.6D-09, -1.8D-01, 8.0D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024514 1 O px 7 -0.970868 1 O px Vector 11 Occ=0.000000D+00 E= 1.528173D+00 MO Center= 5.6D-08, -3.4D-01, 1.0D-09, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.169405 1 O py 4 -0.984223 1 O py 10 -0.320520 2 H s 12 -0.320520 3 H s 6 0.154835 1 O s Vector 12 Occ=0.000000D+00 E= 1.644074D+00 MO Center= 2.2D-08, -2.5D-01, 9.8D-10, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.422019 1 O pz 5 -1.034603 1 O pz 11 -0.454010 2 H s 13 0.454010 3 H s 10 -0.201860 2 H s 12 0.201860 3 H s Vector 13 Occ=0.000000D+00 E= 2.730000D+00 MO Center= -1.1D-08, 6.0D-03, 4.8D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.926098 1 O s 2 -1.626414 1 O s 8 0.482984 1 O py 11 -0.338896 2 H s 13 -0.338896 3 H s 10 -0.279164 2 H s 12 -0.279164 3 H s 4 -0.156164 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.342096 0.000000 -0.000000 -0.000862 -0.000000 2 H -0.000000 0.820687 1.483373 0.000000 0.000431 0.000320 3 H -0.000000 0.820687 -1.483373 0.000000 0.000431 -0.000320 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 3 neb: final energy -75.973964677521835 neb: running bead 4 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.593D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 224072 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1194957 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9739656141 9.08D-04 5.29D-04 266.3 2 -75.9739656920 2.66D-05 1.19D-05 266.5 Total DFT energy = -75.973965692047 One electron energy = -122.088912648155 Coulomb energy = 44.823663140796 Exchange-Corr. energy = -7.540670954567 Nuclear repulsion energy = 8.831954769879 Numeric. integr. density = 10.000001553524 Total iterative time = 0.3s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.757984D-01 MO Center= 2.3D-08, -2.3D-02, 5.7D-10, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.685427 1 O s 1 -0.226352 1 O s 2 0.216761 1 O s Vector 3 Occ=2.000000D+00 E=-4.924626D-01 MO Center= -9.2D-09, -4.1D-03, 1.6D-10, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.407172 1 O pz 9 0.346133 1 O pz 10 0.231154 2 H s 12 -0.231154 3 H s 11 0.211484 2 H s 13 -0.211484 3 H s Vector 4 Occ=2.000000D+00 E=-3.269194D-01 MO Center= -1.5D-07, -3.4D-01, 9.4D-10, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 -0.476425 1 O s 8 0.472270 1 O py 4 0.436598 1 O py Vector 5 Occ=2.000000D+00 E=-2.568522D-01 MO Center= 7.1D-08, -2.5D-01, 8.4D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623390 1 O px 3 0.530537 1 O px Vector 6 Occ=0.000000D+00 E= 8.723470D-02 MO Center= 3.1D-08, 4.1D-01, -1.3D-09, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.946965 1 O s 11 -0.799604 2 H s 13 -0.799604 3 H s 8 0.473878 1 O py 4 0.269140 1 O py Vector 7 Occ=0.000000D+00 E= 1.766563D-01 MO Center= 9.9D-09, 3.4D-01, 8.2D-10, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.040290 2 H s 13 -1.040290 3 H s 9 -0.729781 1 O pz 5 -0.372808 1 O pz Vector 8 Occ=0.000000D+00 E= 9.131142D-01 MO Center= 4.3D-09, 2.4D-01, -3.3D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.937902 2 H s 12 -0.937902 3 H s 11 -0.831141 2 H s 13 0.831141 3 H s 9 -0.240119 1 O pz 5 -0.211090 1 O pz Vector 9 Occ=0.000000D+00 E= 9.749363D-01 MO Center= -2.1D-08, 3.8D-01, 2.4D-09, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.936749 2 H s 12 0.936749 3 H s 11 -0.576724 2 H s 13 -0.576724 3 H s 4 -0.318970 1 O py Vector 10 Occ=0.000000D+00 E= 1.438551D+00 MO Center= -4.3D-09, -2.5D-01, 8.4D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024538 1 O px 7 -0.970841 1 O px Vector 11 Occ=0.000000D+00 E= 1.527723D+00 MO Center= -6.8D-08, -4.1D-01, 9.7D-10, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.169130 1 O py 4 -0.984499 1 O py 10 -0.319559 2 H s 12 -0.319559 3 H s 6 0.155965 1 O s Vector 12 Occ=0.000000D+00 E= 1.644408D+00 MO Center= -2.7D-08, -3.1D-01, 1.0D-09, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.423316 1 O pz 5 -1.034623 1 O pz 11 -0.454850 2 H s 13 0.454850 3 H s 10 -0.202222 2 H s 12 0.202222 3 H s Vector 13 Occ=0.000000D+00 E= 2.730293D+00 MO Center= 1.4D-08, -6.3D-02, 5.4D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.927309 1 O s 2 -1.626693 1 O s 8 0.482218 1 O py 11 -0.339570 2 H s 13 -0.339570 3 H s 10 -0.278764 2 H s 12 -0.278764 3 H s 4 -0.155644 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -0.000000 -0.471500 0.000000 -0.000000 -0.000040 -0.000000 2 H 0.000000 0.688818 1.483623 0.000000 0.000020 0.000058 3 H 0.000000 0.688818 -1.483623 0.000000 0.000020 -0.000058 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 4 neb: final energy -75.973965692046548 neb: running bead 5 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.573D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 224072 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1194957 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9739640103 3.52D-03 2.19D-03 267.1 2 -75.9739651082 9.43D-06 5.73D-06 267.3 Total DFT energy = -75.973965108233 One electron energy = -122.086969788689 Coulomb energy = 44.823105473432 Exchange-Corr. energy = -7.540595226850 Nuclear repulsion energy = 8.830494433874 Numeric. integr. density = 10.000001578088 Total iterative time = 0.6s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.756088D-01 MO Center= -2.0D-08, -9.5D-02, 5.4D-10, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.685518 1 O s 1 -0.226376 1 O s 2 0.216783 1 O s Vector 3 Occ=2.000000D+00 E=-4.925892D-01 MO Center= 7.8D-09, -7.6D-02, 1.4D-10, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.407099 1 O pz 9 0.346067 1 O pz 10 0.231158 2 H s 12 -0.231158 3 H s 11 0.211369 2 H s 13 -0.211369 3 H s Vector 4 Occ=2.000000D+00 E=-3.266600D-01 MO Center= 1.2D-07, -4.1D-01, 8.8D-10, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 -0.476065 1 O s 8 0.472558 1 O py 4 0.436726 1 O py Vector 5 Occ=2.000000D+00 E=-2.567842D-01 MO Center= -5.7D-08, -3.2D-01, 7.9D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623402 1 O px 3 0.530524 1 O px Vector 6 Occ=0.000000D+00 E= 8.719288D-02 MO Center= -2.4D-08, 3.4D-01, -1.2D-09, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.947084 1 O s 11 -0.799596 2 H s 13 -0.799596 3 H s 8 0.473544 1 O py 4 0.268999 1 O py Vector 7 Occ=0.000000D+00 E= 1.766682D-01 MO Center= -8.4D-09, 2.6D-01, 7.9D-10, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.039930 2 H s 13 -1.039930 3 H s 9 -0.729938 1 O pz 5 -0.372823 1 O pz Vector 8 Occ=0.000000D+00 E= 9.135462D-01 MO Center= -3.6D-09, 1.6D-01, -3.2D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.937992 2 H s 12 -0.937992 3 H s 11 -0.830713 2 H s 13 0.830713 3 H s 9 -0.239934 1 O pz 5 -0.211712 1 O pz Vector 9 Occ=0.000000D+00 E= 9.742825D-01 MO Center= 1.6D-08, 3.1D-01, 2.4D-09, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.936691 2 H s 12 0.936691 3 H s 11 -0.577007 2 H s 13 -0.577007 3 H s 4 -0.318036 1 O py Vector 10 Occ=0.000000D+00 E= 1.438608D+00 MO Center= 2.7D-09, -3.2D-01, 7.9D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024544 1 O px 7 -0.970833 1 O px Vector 11 Occ=0.000000D+00 E= 1.527462D+00 MO Center= 5.8D-08, -4.8D-01, 9.1D-10, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.168476 1 O py 4 -0.984791 1 O py 10 -0.318578 2 H s 12 -0.318578 3 H s 6 0.155937 1 O s Vector 12 Occ=0.000000D+00 E= 1.644752D+00 MO Center= 2.3D-08, -3.9D-01, 9.8D-10, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.423981 1 O pz 5 -1.034576 1 O pz 11 -0.454297 2 H s 13 0.454297 3 H s 10 -0.203083 2 H s 12 0.203083 3 H s Vector 13 Occ=0.000000D+00 E= 2.730032D+00 MO Center= -1.2D-08, -1.4D-01, 5.1D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.926885 1 O s 2 -1.626670 1 O s 8 0.481040 1 O py 11 -0.339700 2 H s 13 -0.339700 3 H s 10 -0.278067 2 H s 12 -0.278067 3 H s 4 -0.155307 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.607371 0.000000 -0.000000 0.000063 -0.000000 2 H -0.000000 0.551574 1.485017 -0.000000 -0.000032 0.000349 3 H -0.000000 0.551574 -1.485017 0.000000 -0.000032 -0.000349 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 5 neb: final energy -75.973965108232576 neb: running bead 6 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.485D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 224072 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1194957 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9733141053 4.22D-02 2.13D-02 268.8 2 -75.9734928628 1.32D-03 6.37D-04 269.3 3 -75.9734930408 5.32D-06 2.82D-06 270.5 Total DFT energy = -75.973493040781 One electron energy = -121.965239007595 Coulomb energy = 44.773754352413 Exchange-Corr. energy = -7.535472757450 Nuclear repulsion energy = 8.753464371852 Numeric. integr. density = 10.000000564927 Total iterative time = 2.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.689555D-01 MO Center= -3.0D-08, -1.7D-01, 3.1D-10, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.688961 1 O s 1 -0.227142 1 O s 2 0.217516 1 O s Vector 3 Occ=2.000000D+00 E=-4.941914D-01 MO Center= 5.1D-09, -1.4D-01, 8.7D-11, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.404674 1 O pz 9 0.345136 1 O pz 10 0.230376 2 H s 12 -0.230376 3 H s 11 0.209687 2 H s 13 -0.209687 3 H s Vector 4 Occ=2.000000D+00 E=-3.199186D-01 MO Center= 6.0D-08, -4.7D-01, 5.2D-10, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.479490 1 O py 6 -0.465957 1 O s 4 0.439712 1 O py Vector 5 Occ=2.000000D+00 E=-2.548264D-01 MO Center= -4.1D-10, -3.8D-01, 4.6D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623557 1 O px 3 0.530361 1 O px Vector 6 Occ=0.000000D+00 E= 8.426144D-02 MO Center= 1.3D-09, 2.5D-01, -9.8D-10, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.943112 1 O s 11 -0.795611 2 H s 13 -0.795611 3 H s 8 0.465682 1 O py 4 0.266790 1 O py Vector 7 Occ=0.000000D+00 E= 1.751368D-01 MO Center= -5.5D-09, 1.9D-01, 6.8D-10, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.023609 2 H s 13 -1.023609 3 H s 9 -0.732713 1 O pz 5 -0.374179 1 O pz Vector 8 Occ=0.000000D+00 E= 9.233982D-01 MO Center= -2.5D-09, 9.1D-02, -3.7D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.938276 2 H s 12 -0.938276 3 H s 11 -0.825274 2 H s 13 0.825274 3 H s 5 -0.229138 1 O pz 9 -0.222320 1 O pz Vector 9 Occ=0.000000D+00 E= 9.528205D-01 MO Center= -4.1D-09, 2.4D-01, 3.2D-09, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.932227 2 H s 12 0.932227 3 H s 11 -0.589420 2 H s 13 -0.589420 3 H s 4 -0.292902 1 O py Vector 10 Occ=0.000000D+00 E= 1.440068D+00 MO Center= -4.8D-09, -3.8D-01, 4.6D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024629 1 O px 7 -0.970734 1 O px Vector 11 Occ=0.000000D+00 E= 1.521623D+00 MO Center= 3.8D-08, -5.3D-01, 5.5D-10, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.149638 1 O py 4 -0.992118 1 O py 10 -0.293118 2 H s 12 -0.293118 3 H s Vector 12 Occ=0.000000D+00 E= 1.654790D+00 MO Center= 1.5D-08, -4.6D-01, 5.7D-10, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.438605 1 O pz 5 -1.032765 1 O pz 11 -0.432352 2 H s 13 0.432352 3 H s 10 -0.229335 2 H s 12 0.229335 3 H s Vector 13 Occ=0.000000D+00 E= 2.720148D+00 MO Center= -2.8D-09, -2.1D-01, 3.1D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.907254 1 O s 2 -1.624418 1 O s 8 0.447968 1 O py 11 -0.340158 2 H s 13 -0.340158 3 H s 10 -0.258393 2 H s 12 -0.258393 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.724874 0.000000 -0.000000 -0.000474 -0.000000 2 H -0.000000 0.402301 1.528078 0.000000 0.000237 0.010733 3 H -0.000000 0.402301 -1.528078 0.000000 0.000237 -0.010733 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 6 neb: final energy -75.973493040780539 neb: running bead 7 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.544D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 224072 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1194957 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9666498998 3.34D-02 1.61D-02 272.2 2 -75.9667774228 2.35D-04 1.15D-04 272.5 Total DFT energy = -75.966777422837 One electron energy = -122.147219840921 Coulomb energy = 44.914868273379 Exchange-Corr. energy = -7.544138789748 Nuclear repulsion energy = 8.809712934453 Numeric. integr. density = 9.999997519569 Total iterative time = 1.1s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.569875D-01 MO Center= -2.2D-08, -1.6D-01, 2.5D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.690251 1 O s 1 -0.228412 1 O s 2 0.218717 1 O s Vector 3 Occ=2.000000D+00 E=-5.134404D-01 MO Center= 6.7D-09, -1.5D-01, -5.4D-11, r^2= 8.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.400419 1 O pz 9 0.336083 1 O pz 10 0.233811 2 H s 12 -0.233811 3 H s 11 0.194817 2 H s 13 -0.194817 3 H s Vector 4 Occ=2.000000D+00 E=-2.905174D-01 MO Center= 1.3D-07, -4.6D-01, 2.2D-10, r^2= 6.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.515561 1 O py 4 0.457144 1 O py 6 -0.423313 1 O s Vector 5 Occ=2.000000D+00 E=-2.472198D-01 MO Center= -6.4D-08, -3.5D-01, 2.1D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.626063 1 O px 3 0.527712 1 O px Vector 6 Occ=0.000000D+00 E= 8.414792D-02 MO Center= -2.3D-08, 1.8D-01, -9.1D-10, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.991462 1 O s 11 -0.804810 2 H s 13 -0.804810 3 H s 8 0.412086 1 O py 4 0.237816 1 O py Vector 7 Occ=0.000000D+00 E= 1.873349D-01 MO Center= -9.1D-09, 1.5D-01, 9.4D-10, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.035450 2 H s 13 -1.035450 3 H s 9 -0.756095 1 O pz 5 -0.368570 1 O pz Vector 8 Occ=0.000000D+00 E= 8.981443D-01 MO Center= 6.1D-09, 2.0D-01, -1.8D-09, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.930506 2 H s 12 0.930506 3 H s 11 -0.605410 2 H s 13 -0.605410 3 H s 4 -0.202284 1 O py 8 -0.160821 1 O py Vector 9 Occ=0.000000D+00 E= 9.884278D-01 MO Center= -2.1D-09, 2.0D-02, 1.5D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.951064 2 H s 12 -0.951064 3 H s 11 -0.758019 2 H s 13 0.758019 3 H s 5 -0.309727 1 O pz 9 -0.240492 1 O pz Vector 10 Occ=0.000000D+00 E= 1.447506D+00 MO Center= 9.1D-11, -3.5D-01, 2.1D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.025996 1 O px 7 -0.969120 1 O px Vector 11 Occ=0.000000D+00 E= 1.495847D+00 MO Center= 5.3D-08, -4.5D-01, 2.2D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.090587 1 O py 4 1.013914 1 O py 10 0.196516 2 H s 12 0.196516 3 H s 6 -0.164960 1 O s Vector 12 Occ=0.000000D+00 E= 1.707762D+00 MO Center= 2.3D-08, -4.5D-01, 2.3D-10, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.549271 1 O pz 5 -1.023691 1 O pz 11 -0.413108 2 H s 13 0.413108 3 H s 10 -0.331206 2 H s 12 0.331206 3 H s Vector 13 Occ=0.000000D+00 E= 2.709264D+00 MO Center= -6.1D-09, -2.1D-01, 2.0D-10, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.902789 1 O s 2 -1.627272 1 O s 11 -0.364401 2 H s 13 -0.364401 3 H s 8 0.336513 1 O py 10 -0.197953 2 H s 12 -0.197953 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.659039 0.000000 -0.000000 0.031230 -0.000000 2 H -0.000000 0.272247 1.634849 0.000000 -0.015615 0.022090 3 H -0.000000 0.272247 -1.634849 0.000000 -0.015615 -0.022090 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.20 | ---------------------------------------- | WALL | 0.00 | 0.44 | ---------------------------------------- neb: finished bead 7 neb: final energy -75.966777422837183 neb: running bead 8 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.730D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 179251 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 955830 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9514131849 2.78D-02 1.38D-02 273.8 2 -75.9515147225 2.25D-04 1.01D-04 274.1 Total DFT energy = -75.951514722461 One electron energy = -122.533145036592 Coulomb energy = 45.171043120753 Exchange-Corr. energy = -7.560366883938 Nuclear repulsion energy = 8.970954077316 Numeric. integr. density = 10.000000304241 Total iterative time = 1.2s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.449957D-01 MO Center= -4.5D-08, -8.8D-02, 1.3D-10, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.687681 1 O s 1 -0.229415 1 O s 2 0.219635 1 O s Vector 3 Occ=2.000000D+00 E=-5.341978D-01 MO Center= 1.5D-08, -9.1D-02, -2.6D-11, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.398507 1 O pz 9 0.328499 1 O pz 10 0.236955 2 H s 12 -0.236955 3 H s 11 0.179077 2 H s 13 -0.179077 3 H s Vector 4 Occ=2.000000D+00 E=-2.592466D-01 MO Center= 4.4D-07, -3.6D-01, 1.4D-10, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.561699 1 O py 4 0.479730 1 O py 6 -0.349257 1 O s Vector 5 Occ=2.000000D+00 E=-2.379864D-01 MO Center= -2.8D-07, -2.4D-01, 1.2D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.629629 1 O px 3 0.523928 1 O px Vector 6 Occ=0.000000D+00 E= 8.509620D-02 MO Center= -7.0D-08, 1.6D-01, -4.1D-10, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.062902 1 O s 11 -0.813996 2 H s 13 -0.813996 3 H s 8 0.326385 1 O py 4 0.189068 1 O py Vector 7 Occ=0.000000D+00 E= 2.034905D-01 MO Center= -2.6D-08, 1.5D-01, 4.0D-10, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.070980 2 H s 13 -1.070980 3 H s 9 -0.780672 1 O pz 5 -0.356195 1 O pz Vector 8 Occ=0.000000D+00 E= 8.434891D-01 MO Center= 1.2D-08, 2.0D-01, -4.8D-10, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.921710 2 H s 12 0.921710 3 H s 11 -0.622260 2 H s 13 -0.622260 3 H s 8 -0.157544 1 O py Vector 9 Occ=0.000000D+00 E= 1.081252D+00 MO Center= -1.7D-09, 8.7D-03, 2.8D-10, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.956623 2 H s 12 -0.956623 3 H s 11 -0.686881 2 H s 13 0.686881 3 H s 5 -0.422072 1 O pz 9 -0.243261 1 O pz Vector 10 Occ=0.000000D+00 E= 1.457087D+00 MO Center= -2.2D-09, -2.4D-01, 1.2D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.027933 1 O px 7 -0.966806 1 O px Vector 11 Occ=0.000000D+00 E= 1.479496D+00 MO Center= 1.3D-07, -3.1D-01, 1.3D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.032085 1 O py 4 1.026062 1 O py 6 -0.160346 1 O s Vector 12 Occ=0.000000D+00 E= 1.793957D+00 MO Center= 6.1D-08, -3.7D-01, 1.3D-10, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.724733 1 O pz 5 -0.999803 1 O pz 10 -0.479320 2 H s 12 0.479320 3 H s 11 -0.412929 2 H s 13 0.412929 3 H s Vector 13 Occ=0.000000D+00 E= 2.709659D+00 MO Center= -1.4D-08, -1.5D-01, 1.1D-10, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.910647 1 O s 2 -1.629689 1 O s 11 -0.391240 2 H s 13 -0.391240 3 H s 8 0.224919 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.456916 0.000000 0.000000 0.059420 -0.000000 2 H -0.000000 0.224756 1.712861 -0.000000 -0.029710 0.019934 3 H -0.000000 0.224756 -1.712861 -0.000000 -0.029710 -0.019934 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 8 neb: final energy -75.951514722460516 neb: running bead 9 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.941D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 179207 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 955658 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9332021983 1.61D-02 8.14D-03 275.0 2 -75.9332366142 9.28D-05 4.66D-05 275.3 Total DFT energy = -75.933236614156 One electron energy = -122.929420893917 Coulomb energy = 45.427324499063 Exchange-Corr. energy = -7.575365987669 Nuclear repulsion energy = 9.144225768366 Numeric. integr. density = 10.000001993622 Total iterative time = 1.1s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.319467D-01 MO Center= -6.5D-08, -4.2D-02, -5.4D-11, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.685020 1 O s 1 -0.230649 1 O s 2 0.220800 1 O s Vector 3 Occ=2.000000D+00 E=-5.504603D-01 MO Center= 4.6D-08, -5.4D-02, 5.2D-11, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.398388 1 O pz 9 0.325846 1 O pz 10 0.237551 2 H s 12 -0.237551 3 H s 11 0.165544 2 H s 13 -0.165544 3 H s Vector 4 Occ=2.000000D+00 E=-2.359132D-01 MO Center= 1.1D-06, -2.4D-01, 4.0D-11, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.606730 1 O py 4 0.502736 1 O py 6 -0.227321 1 O s Vector 5 Occ=2.000000D+00 E=-2.297193D-01 MO Center= -7.0D-07, -1.4D-01, 1.2D-11, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.633032 1 O px 3 0.520302 1 O px Vector 6 Occ=0.000000D+00 E= 8.748355D-02 MO Center= -1.4D-07, 1.0D-01, 2.3D-10, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.133760 1 O s 11 -0.819422 2 H s 13 -0.819422 3 H s 8 0.205877 1 O py 10 -0.168042 2 H s 12 -0.168042 3 H s Vector 7 Occ=0.000000D+00 E= 2.168390D-01 MO Center= -9.3D-08, 1.1D-01, -3.4D-10, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.106269 2 H s 13 -1.106269 3 H s 9 -0.800153 1 O pz 5 -0.342187 1 O pz Vector 8 Occ=0.000000D+00 E= 8.010990D-01 MO Center= -5.6D-07, 1.4D-01, 1.8D-10, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.908589 2 H s 12 0.908589 3 H s 11 -0.640377 2 H s 13 -0.640377 3 H s Vector 9 Occ=0.000000D+00 E= 1.178285D+00 MO Center= 1.0D-10, -9.8D-05, -1.4D-10, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.938443 2 H s 12 -0.938443 3 H s 11 -0.639698 2 H s 13 0.639698 3 H s 5 -0.546575 1 O pz 9 -0.185664 1 O pz Vector 10 Occ=0.000000D+00 E= 1.465942D+00 MO Center= 6.8D-07, -1.4D-01, 1.2D-11, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.029773 1 O px 7 -0.964581 1 O px Vector 11 Occ=0.000000D+00 E= 1.473157D+00 MO Center= 1.3D-07, -1.8D-01, 2.2D-11, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.030155 1 O py 8 -0.987532 1 O py Vector 12 Occ=0.000000D+00 E= 1.912205D+00 MO Center= 2.2D-07, -2.6D-01, 7.0D-11, r^2= 9.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.936716 1 O pz 5 -0.956017 1 O pz 10 -0.659613 2 H s 12 0.659613 3 H s 11 -0.422317 2 H s 13 0.422317 3 H s Vector 13 Occ=0.000000D+00 E= 2.717055D+00 MO Center= 5.9D-08, -9.3D-02, -2.2D-11, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.920993 1 O s 2 -1.630839 1 O s 11 -0.413791 2 H s 13 -0.413791 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.270604 0.000000 0.000000 0.056108 -0.000000 2 H -0.000000 0.135371 1.759628 -0.000000 -0.028054 0.009640 3 H -0.000000 0.135371 -1.759628 -0.000000 -0.028054 -0.009640 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 9 neb: final energy -75.933236614155689 neb: running bead 10 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.953D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 179161 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 955374 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9220755011 1.19D-02 5.97D-03 275.7 2 -75.9220908641 3.70D-05 2.47D-05 276.0 Total DFT energy = -75.922090864133 One electron energy = -123.126328890229 Coulomb energy = 45.556168185671 Exchange-Corr. energy = -7.581925247207 Nuclear repulsion energy = 9.229995087632 Numeric. integr. density = 10.000000711478 Total iterative time = 0.6s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.228777D-01 MO Center= -3.7D-08, -1.3D-02, 2.7D-10, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.684418 1 O s 1 -0.231650 1 O s 2 0.221799 1 O s Vector 3 Occ=2.000000D+00 E=-5.578806D-01 MO Center= 6.6D-08, -1.9D-02, -1.6D-10, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.398596 1 O pz 9 0.327137 1 O pz 10 0.236268 2 H s 12 -0.236268 3 H s 11 0.158231 2 H s 13 -0.158231 3 H s Vector 4 Occ=2.000000D+00 E=-2.261012D-01 MO Center= 7.9D-07, -9.0D-02, 1.2D-10, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.631466 1 O py 4 0.516127 1 O py Vector 5 Occ=2.000000D+00 E=-2.254631D-01 MO Center= -2.3D-07, -5.0D-02, 1.1D-10, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.634809 1 O px 3 0.518403 1 O px Vector 6 Occ=0.000000D+00 E= 8.907909D-02 MO Center= 1.5D-08, 3.7D-02, -1.1D-09, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.170878 1 O s 11 -0.819869 2 H s 13 -0.819869 3 H s 10 -0.179854 2 H s 12 -0.179854 3 H s Vector 7 Occ=0.000000D+00 E= 2.231824D-01 MO Center= -1.4D-07, 4.1D-02, 1.3D-09, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.123314 2 H s 13 -1.123314 3 H s 9 -0.810232 1 O pz 5 -0.334341 1 O pz Vector 8 Occ=0.000000D+00 E= 7.806959D-01 MO Center= -1.7D-07, 5.2D-02, -8.5D-10, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.899672 2 H s 12 0.899672 3 H s 11 -0.653586 2 H s 13 -0.653586 3 H s Vector 9 Occ=0.000000D+00 E= 1.231972D+00 MO Center= 1.3D-09, -4.2D-04, 5.2D-10, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.911171 2 H s 12 -0.911171 3 H s 5 -0.622314 1 O pz 11 -0.624285 2 H s 13 0.624285 3 H s Vector 10 Occ=0.000000D+00 E= 1.470533D+00 MO Center= 2.4D-07, -5.0D-02, 1.1D-10, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.030730 1 O px 7 -0.963413 1 O px Vector 11 Occ=0.000000D+00 E= 1.471397D+00 MO Center= -1.5D-07, -6.5D-02, 1.1D-10, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.030830 1 O py 8 -0.966222 1 O py Vector 12 Occ=0.000000D+00 E= 2.007542D+00 MO Center= 3.4D-07, -1.0D-01, -1.6D-11, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 2.076594 1 O pz 5 -0.920367 1 O pz 10 -0.781072 2 H s 12 0.781072 3 H s 11 -0.430307 2 H s 13 0.430307 3 H s Vector 13 Occ=0.000000D+00 E= 2.721998D+00 MO Center= 2.7D-07, -3.4D-02, 2.0D-10, r^2= 8.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.925273 1 O s 2 -1.630918 1 O s 11 -0.424814 2 H s 13 -0.424814 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.095353 0.000000 -0.000000 0.023209 0.000000 2 H -0.000000 0.047584 1.782101 0.000000 -0.011605 0.002711 3 H -0.000000 0.047584 -1.782101 0.000000 -0.011605 -0.002711 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 10 neb: final energy -75.922090864132755 neb: running bead 11 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.951D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 179123 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 955192 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9219690641 1.07D-02 5.86D-03 276.7 2 -75.9219799064 2.52D-05 1.68D-05 277.0 Total DFT energy = -75.921979906432 One electron energy = -123.128610172506 Coulomb energy = 45.557576862106 Exchange-Corr. energy = -7.582002796914 Nuclear repulsion energy = 9.231056200881 Numeric. integr. density = 10.000000755355 Total iterative time = 0.8s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.227940D-01 MO Center= -3.7D-08, 1.2D-02, 8.3D-10, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.684412 1 O s 1 -0.231662 1 O s 2 0.221812 1 O s Vector 3 Occ=2.000000D+00 E=-5.579624D-01 MO Center= 6.5D-08, 1.9D-02, -5.0D-10, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.398606 1 O pz 9 0.327155 1 O pz 10 0.236254 2 H s 12 -0.236254 3 H s 11 0.158149 2 H s 13 -0.158149 3 H s Vector 4 Occ=2.000000D+00 E=-2.260220D-01 MO Center= 7.8D-07, 8.7D-02, 2.9D-10, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.631704 1 O py 4 0.516259 1 O py Vector 5 Occ=2.000000D+00 E=-2.254276D-01 MO Center= -2.3D-07, 4.9D-02, 3.0D-10, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.634826 1 O px 3 0.518386 1 O px Vector 6 Occ=0.000000D+00 E= 8.911157D-02 MO Center= 1.5D-08, -3.6D-02, -3.2D-09, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.171272 1 O s 11 -0.819889 2 H s 13 -0.819889 3 H s 10 -0.179957 2 H s 12 -0.179957 3 H s Vector 7 Occ=0.000000D+00 E= 2.232478D-01 MO Center= -1.4D-07, -4.0D-02, 3.9D-09, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.123508 2 H s 13 -1.123508 3 H s 9 -0.810330 1 O pz 5 -0.334256 1 O pz Vector 8 Occ=0.000000D+00 E= 7.805133D-01 MO Center= -1.6D-07, -5.0D-02, -2.5D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.899588 2 H s 12 0.899588 3 H s 11 -0.653693 2 H s 13 -0.653693 3 H s Vector 9 Occ=0.000000D+00 E= 1.232541D+00 MO Center= 1.3D-09, 3.7D-04, 1.6D-09, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.910840 2 H s 12 -0.910840 3 H s 5 -0.623100 1 O pz 11 -0.624151 2 H s 13 0.624151 3 H s Vector 10 Occ=0.000000D+00 E= 1.470574D+00 MO Center= 2.4D-07, 4.9D-02, 3.0D-10, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.030739 1 O px 7 -0.963402 1 O px Vector 11 Occ=0.000000D+00 E= 1.471380D+00 MO Center= -1.5D-07, 6.2D-02, 3.0D-10, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.030832 1 O py 8 -0.966024 1 O py Vector 12 Occ=0.000000D+00 E= 2.008621D+00 MO Center= 3.4D-07, 9.8D-02, -1.3D-10, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 2.078138 1 O pz 5 -0.919955 1 O pz 10 -0.782379 2 H s 12 0.782379 3 H s 11 -0.430447 2 H s 13 0.430447 3 H s Vector 13 Occ=0.000000D+00 E= 2.722061D+00 MO Center= 2.6D-07, 3.2D-02, 5.9D-10, r^2= 8.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.925353 1 O s 2 -1.630924 1 O s 11 -0.424938 2 H s 13 -0.424938 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 0.092073 0.000000 -0.000000 -0.022461 0.000000 2 H -0.000000 -0.046043 1.782263 0.000000 0.011231 0.002610 3 H -0.000000 -0.046043 -1.782263 0.000000 0.011231 -0.002610 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 11 neb: final energy -75.921979906431730 neb: running bead 12 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.867D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 179078 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 954948 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9329708105 1.35D-02 7.60D-03 277.4 2 -75.9329969847 7.77D-05 3.82D-05 277.6 Total DFT energy = -75.932996984709 One electron energy = -122.951602578733 Coulomb energy = 45.438393252440 Exchange-Corr. energy = -7.576278611356 Nuclear repulsion energy = 9.156490952940 Numeric. integr. density = 10.000001984043 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.322015D-01 MO Center= -1.1D-07, 4.1D-02, 6.9D-10, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.684771 1 O s 1 -0.230664 1 O s 2 0.220831 1 O s Vector 3 Occ=2.000000D+00 E=-5.511825D-01 MO Center= 3.3D-08, 5.3D-02, -4.6D-10, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.398616 1 O pz 9 0.325627 1 O pz 10 0.237721 2 H s 12 -0.237721 3 H s 11 0.165047 2 H s 13 -0.165047 3 H s Vector 4 Occ=2.000000D+00 E=-2.358143D-01 MO Center= 1.3D-06, 2.4D-01, 1.2D-10, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.607381 1 O py 4 0.503085 1 O py 6 0.224861 1 O s Vector 5 Occ=2.000000D+00 E=-2.297783D-01 MO Center= -8.9D-07, 1.4D-01, 2.2D-10, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.633084 1 O px 3 0.520247 1 O px Vector 6 Occ=0.000000D+00 E= 8.809234D-02 MO Center= -1.4D-07, -1.0D-01, -4.6D-09, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.136438 1 O s 11 -0.820421 2 H s 13 -0.820421 3 H s 8 -0.203570 1 O py 10 -0.167899 2 H s 12 -0.167899 3 H s Vector 7 Occ=0.000000D+00 E= 2.172720D-01 MO Center= -6.6D-08, -1.1D-01, 5.1D-09, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.108145 2 H s 13 -1.108145 3 H s 9 -0.800440 1 O pz 5 -0.341673 1 O pz Vector 8 Occ=0.000000D+00 E= 8.008888D-01 MO Center= -4.1D-08, -1.3D-01, -1.8D-09, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.908735 2 H s 12 0.908735 3 H s 11 -0.639333 2 H s 13 -0.639333 3 H s Vector 9 Occ=0.000000D+00 E= 1.181374D+00 MO Center= 2.7D-10, 4.0D-04, 1.1D-09, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.938571 2 H s 12 -0.938571 3 H s 11 -0.638247 2 H s 13 0.638247 3 H s 5 -0.549281 1 O pz 9 -0.186153 1 O pz Vector 10 Occ=0.000000D+00 E= 1.465962D+00 MO Center= 2.5D-08, 1.4D-01, 2.2D-10, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.029801 1 O px 7 -0.964547 1 O px Vector 11 Occ=0.000000D+00 E= 1.472994D+00 MO Center= 2.8D-07, 1.8D-01, 2.1D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.030189 1 O py 8 -0.987010 1 O py Vector 12 Occ=0.000000D+00 E= 1.913746D+00 MO Center= 1.6D-07, 2.6D-01, -2.5D-10, r^2= 9.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.942525 1 O pz 5 -0.954715 1 O pz 10 -0.663279 2 H s 12 0.663279 3 H s 11 -0.424120 2 H s 13 0.424120 3 H s Vector 13 Occ=0.000000D+00 E= 2.717696D+00 MO Center= -7.4D-09, 9.2D-02, 6.3D-10, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.922816 1 O s 2 -1.631130 1 O s 11 -0.414838 2 H s 13 -0.414838 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 0.267416 0.000000 0.000000 -0.056122 0.000000 2 H -0.000000 -0.133830 1.758200 -0.000000 0.028061 0.008431 3 H -0.000000 -0.133830 -1.758200 -0.000000 0.028061 -0.008431 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 12 neb: final energy -75.932996984709035 neb: running bead 13 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.794D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 149200 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1193326 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9509595182 2.40D-02 1.22D-02 278.4 2 -75.9510358840 1.78D-04 7.83D-05 278.6 Total DFT energy = -75.951035884010 One electron energy = -122.550174740997 Coulomb energy = 45.181191856820 Exchange-Corr. energy = -7.561068803095 Nuclear repulsion energy = 8.979015803262 Numeric. integr. density = 10.000000207392 Total iterative time = 0.9s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.447788D-01 MO Center= -5.9D-08, 8.6D-02, -3.6D-10, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.687516 1 O s 1 -0.229438 1 O s 2 0.219659 1 O s Vector 3 Occ=2.000000D+00 E=-5.348612D-01 MO Center= 2.1D-08, 9.0D-02, 2.3D-10, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.398548 1 O pz 9 0.328289 1 O pz 10 0.237072 2 H s 12 -0.237072 3 H s 11 0.178572 2 H s 13 -0.178572 3 H s Vector 4 Occ=2.000000D+00 E=-2.584931D-01 MO Center= 6.0D-07, 3.6D-01, -3.6D-11, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.563044 1 O py 4 0.480403 1 O py 6 0.346580 1 O s Vector 5 Occ=2.000000D+00 E=-2.377632D-01 MO Center= -3.9D-07, 2.4D-01, -1.9D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.629737 1 O px 3 0.523814 1 O px Vector 6 Occ=0.000000D+00 E= 8.530766D-02 MO Center= -9.8D-08, -1.5D-01, 4.3D-09, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.065524 1 O s 11 -0.814499 2 H s 13 -0.814499 3 H s 8 -0.323504 1 O py 4 -0.187348 1 O py Vector 7 Occ=0.000000D+00 E= 2.040184D-01 MO Center= -3.5D-08, -1.5D-01, -4.4D-09, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.072526 2 H s 13 -1.072526 3 H s 9 -0.781321 1 O pz 5 -0.355705 1 O pz Vector 8 Occ=0.000000D+00 E= 8.422954D-01 MO Center= 6.9D-09, -1.9D-01, 4.4D-10, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.921523 2 H s 12 0.921523 3 H s 11 -0.622329 2 H s 13 -0.622329 3 H s 8 0.157272 1 O py Vector 9 Occ=0.000000D+00 E= 1.084374D+00 MO Center= -2.1D-09, -8.1D-03, -1.8D-10, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.956752 2 H s 12 -0.956752 3 H s 11 -0.684789 2 H s 13 0.684789 3 H s 5 -0.425508 1 O pz 9 -0.243533 1 O pz Vector 10 Occ=0.000000D+00 E= 1.457344D+00 MO Center= 5.5D-09, 2.4D-01, -1.9D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.027991 1 O px 7 -0.966736 1 O px Vector 11 Occ=0.000000D+00 E= 1.479190D+00 MO Center= 1.8D-07, 3.1D-01, -2.1D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.026263 1 O py 8 -1.030674 1 O py 6 0.159924 1 O s Vector 12 Occ=0.000000D+00 E= 1.796630D+00 MO Center= 8.4D-08, 3.6D-01, -1.7D-12, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.730763 1 O pz 5 -0.998842 1 O pz 10 -0.483906 2 H s 12 0.483906 3 H s 11 -0.413668 2 H s 13 0.413668 3 H s Vector 13 Occ=0.000000D+00 E= 2.709997D+00 MO Center= -1.8D-08, 1.5D-01, -4.4D-10, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.911492 1 O s 2 -1.629832 1 O s 11 -0.392160 2 H s 13 -0.392160 3 H s 8 -0.222139 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 0.451744 -0.000000 0.000000 -0.060003 -0.000000 2 H -0.000000 -0.222585 1.713887 -0.000000 0.030002 0.019446 3 H -0.000000 -0.222585 -1.713887 -0.000000 0.030002 -0.019446 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 13 neb: final energy -75.951035884010196 neb: running bead 14 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.433D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 178988 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 954462 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9660645393 2.86D-02 1.30D-02 279.0 2 -75.9661574271 1.78D-04 8.77D-05 279.4 Total DFT energy = -75.966157427073 One electron energy = -122.161246627863 Coulomb energy = 44.925075293703 Exchange-Corr. energy = -7.544764783726 Nuclear repulsion energy = 8.814778690814 Numeric. integr. density = 9.999997749246 Total iterative time = 0.6s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.563080D-01 MO Center= 2.2D-08, 1.6D-01, 2.3D-08, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.690221 1 O s 1 -0.228471 1 O s 2 0.218773 1 O s Vector 3 Occ=2.000000D+00 E=-5.144896D-01 MO Center= -3.1D-09, 1.4D-01, -1.2D-08, r^2= 8.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.400238 1 O pz 9 0.335644 1 O pz 10 0.233973 2 H s 12 -0.233973 3 H s 11 0.194016 2 H s 13 -0.194016 3 H s Vector 4 Occ=2.000000D+00 E=-2.888211D-01 MO Center= -4.4D-08, 4.6D-01, 6.0D-09, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.517778 1 O py 4 0.458215 1 O py 6 0.420369 1 O s Vector 5 Occ=2.000000D+00 E=-2.467415D-01 MO Center= 2.0D-09, 3.4D-01, 1.0D-08, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.626225 1 O px 3 0.527540 1 O px Vector 6 Occ=0.000000D+00 E= 8.409773D-02 MO Center= 1.4D-09, -1.8D-01, -9.2D-08, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.994537 1 O s 11 -0.805203 2 H s 13 -0.805203 3 H s 8 -0.408451 1 O py 4 -0.235819 1 O py Vector 7 Occ=0.000000D+00 E= 1.880966D-01 MO Center= 4.2D-09, -1.5D-01, 1.1D-07, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.036680 2 H s 13 -1.036680 3 H s 9 -0.757401 1 O pz 5 -0.368100 1 O pz Vector 8 Occ=0.000000D+00 E= 8.950327D-01 MO Center= 4.4D-09, -2.0D-01, -1.9D-07, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.930150 2 H s 12 0.930150 3 H s 11 -0.606447 2 H s 13 -0.606447 3 H s 4 0.197459 1 O py 8 0.161317 1 O py Vector 9 Occ=0.000000D+00 E= 9.926179D-01 MO Center= 9.5D-10, -1.8D-02, 1.6D-07, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.951585 2 H s 12 -0.951585 3 H s 11 -0.754302 2 H s 13 0.754302 3 H s 5 -0.314936 1 O pz 9 -0.241015 1 O pz Vector 10 Occ=0.000000D+00 E= 1.447983D+00 MO Center= 4.5D-09, 3.4D-01, 1.0D-08, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.026084 1 O px 7 -0.969014 1 O px Vector 11 Occ=0.000000D+00 E= 1.494712D+00 MO Center= -2.5D-08, 4.5D-01, 6.4D-09, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.087320 1 O py 4 1.014817 1 O py 10 -0.191437 2 H s 12 -0.191437 3 H s 6 0.165311 1 O s Vector 12 Occ=0.000000D+00 E= 1.711492D+00 MO Center= -1.1D-08, 4.5D-01, 7.8D-09, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.556779 1 O pz 5 -1.022880 1 O pz 11 -0.412394 2 H s 13 0.412394 3 H s 10 -0.337920 2 H s 12 0.337920 3 H s Vector 13 Occ=0.000000D+00 E= 2.708902D+00 MO Center= -5.6D-10, 2.1D-01, 1.6D-08, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.902691 1 O s 2 -1.627375 1 O s 11 -0.365713 2 H s 13 -0.365713 3 H s 8 -0.330397 1 O py 10 -0.194834 2 H s 12 -0.194834 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -0.000000 0.651858 0.000000 0.000000 -0.032977 0.000000 2 H 0.000000 -0.267406 1.640107 -0.000000 0.016489 0.022425 3 H 0.000000 -0.267406 -1.640107 -0.000000 0.016489 -0.022425 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 14 neb: final energy -75.966157427072545 neb: running bead 15 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.565D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223703 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1192991 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9731030621 2.93D-02 1.48D-02 279.8 2 -75.9731901334 1.41D-04 6.84D-05 280.1 Total DFT energy = -75.973190133370 One electron energy = -122.016631040344 Coulomb energy = 44.804848256273 Exchange-Corr. energy = -7.537871434111 Nuclear repulsion energy = 8.776464084812 Numeric. integr. density = 10.000000209750 Total iterative time = 0.6s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.682860D-01 MO Center= -2.1D-08, 1.6D-01, -1.4D-09, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.688740 1 O s 1 -0.227245 1 O s 2 0.217605 1 O s Vector 3 Occ=2.000000D+00 E=-4.974392D-01 MO Center= 7.9D-09, 1.4D-01, 8.3D-10, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.404309 1 O pz 9 0.343495 1 O pz 10 0.231290 2 H s 12 -0.231290 3 H s 11 0.207191 2 H s 13 -0.207191 3 H s Vector 4 Occ=2.000000D+00 E=-3.163100D-01 MO Center= 1.3D-07, 4.7D-01, -3.5D-11, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.483997 1 O py 6 0.461609 1 O s 4 0.441976 1 O py Vector 5 Occ=2.000000D+00 E=-2.540403D-01 MO Center= -6.0D-08, 3.7D-01, -4.4D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623911 1 O px 3 0.529987 1 O px Vector 6 Occ=0.000000D+00 E= 8.518766D-02 MO Center= -2.5D-08, -2.5D-01, 6.2D-09, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.952061 1 O s 11 -0.798730 2 H s 13 -0.798730 3 H s 8 -0.459342 1 O py 4 -0.262911 1 O py Vector 7 Occ=0.000000D+00 E= 1.774345D-01 MO Center= -8.9D-09, -1.9D-01, -7.9D-09, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.027622 2 H s 13 -1.027622 3 H s 9 -0.736283 1 O pz 5 -0.373256 1 O pz Vector 8 Occ=0.000000D+00 E= 9.314651D-01 MO Center= -3.6D-09, -8.5D-02, 6.4D-08, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.941054 2 H s 12 -0.941054 3 H s 11 -0.814114 2 H s 13 0.814114 3 H s 5 -0.237746 1 O pz 9 -0.231169 1 O pz Vector 9 Occ=0.000000D+00 E= 9.482277D-01 MO Center= 1.4D-08, -2.4D-01, -6.2D-08, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.933786 2 H s 12 0.933786 3 H s 11 -0.588845 2 H s 13 -0.588845 3 H s 4 0.281688 1 O py Vector 10 Occ=0.000000D+00 E= 1.440920D+00 MO Center= 2.9D-09, 3.7D-01, -4.4D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024822 1 O px 7 -0.970506 1 O px Vector 11 Occ=0.000000D+00 E= 1.517490D+00 MO Center= 5.9D-08, 5.2D-01, 2.4D-10, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.143158 1 O py 4 -0.995405 1 O py 10 0.280627 2 H s 12 0.280627 3 H s 6 -0.154851 1 O s Vector 12 Occ=0.000000D+00 E= 1.659965D+00 MO Center= 2.4D-08, 4.5D-01, -5.8D-10, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.452023 1 O pz 5 -1.032266 1 O pz 11 -0.433041 2 H s 13 0.433041 3 H s 10 -0.238991 2 H s 12 0.238991 3 H s Vector 13 Occ=0.000000D+00 E= 2.719919D+00 MO Center= -1.0D-08, 2.0D-01, -8.2D-10, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.910643 1 O s 2 -1.625661 1 O s 8 -0.435013 1 O py 11 -0.344671 2 H s 13 -0.344671 3 H s 10 -0.251211 2 H s 12 -0.251211 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 0.704867 -0.000000 -0.000000 -0.005010 -0.000000 2 H -0.000000 -0.397220 1.539262 0.000000 0.002505 0.011237 3 H -0.000000 -0.397220 -1.539262 0.000000 0.002505 -0.011237 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 15 neb: final energy -75.973190133369926 neb: running bead 16 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.477D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223703 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1192991 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9739567893 1.21D-03 5.91D-04 280.4 2 -75.9739569052 3.71D-05 1.64D-05 280.6 Total DFT energy = -75.973956905209 One electron energy = -122.097373938380 Coulomb energy = 44.829735992580 Exchange-Corr. energy = -7.541101047581 Nuclear repulsion energy = 8.834782088172 Numeric. integr. density = 10.000001657959 Total iterative time = 0.4s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.753413D-01 MO Center= -1.9D-08, 9.6D-02, 8.6D-10, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.685548 1 O s 1 -0.226420 1 O s 2 0.216823 1 O s Vector 3 Occ=2.000000D+00 E=-4.934383D-01 MO Center= 4.6D-09, 7.7D-02, 2.0D-10, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.406965 1 O pz 9 0.345624 1 O pz 10 0.231391 2 H s 12 -0.231391 3 H s 11 0.210684 2 H s 13 -0.210684 3 H s Vector 4 Occ=2.000000D+00 E=-3.256818D-01 MO Center= 6.3D-08, 4.1D-01, 1.1D-09, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.474899 1 O s 8 0.473746 1 O py 4 0.437312 1 O py Vector 5 Occ=2.000000D+00 E=-2.565725D-01 MO Center= -2.8D-08, 3.2D-01, 9.7D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623483 1 O px 3 0.530438 1 O px Vector 6 Occ=0.000000D+00 E= 8.742048D-02 MO Center= -2.2D-09, -3.4D-01, -2.5D-09, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.949202 1 O s 11 -0.800380 2 H s 13 -0.800380 3 H s 8 -0.471983 1 O py 4 -0.268069 1 O py Vector 7 Occ=0.000000D+00 E= 1.771874D-01 MO Center= -5.0D-09, -2.6D-01, 2.1D-09, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.040498 2 H s 13 -1.040498 3 H s 9 -0.730851 1 O pz 5 -0.372641 1 O pz Vector 8 Occ=0.000000D+00 E= 9.155582D-01 MO Center= -2.1D-09, -1.6D-01, -8.8D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.938732 2 H s 12 -0.938732 3 H s 11 -0.827783 2 H s 13 0.827783 3 H s 9 -0.242085 1 O pz 5 -0.213895 1 O pz Vector 9 Occ=0.000000D+00 E= 9.729455D-01 MO Center= 1.1D-08, -3.1D-01, 7.5D-09, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.937128 2 H s 12 0.937128 3 H s 11 -0.576946 2 H s 13 -0.576946 3 H s 4 0.314867 1 O py Vector 10 Occ=0.000000D+00 E= 1.438829D+00 MO Center= -2.4D-09, 3.2D-01, 9.7D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024589 1 O px 7 -0.970781 1 O px Vector 11 Occ=0.000000D+00 E= 1.526279D+00 MO Center= 3.4D-08, 4.8D-01, 7.8D-10, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.166593 1 O py 4 -0.985820 1 O py 10 0.315054 2 H s 12 0.315054 3 H s 6 -0.157312 1 O s Vector 12 Occ=0.000000D+00 E= 1.645991D+00 MO Center= 1.3D-08, 3.9D-01, 1.3D-09, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.427228 1 O pz 5 -1.034487 1 O pz 11 -0.454111 2 H s 13 0.454111 3 H s 10 -0.205570 2 H s 12 0.205570 3 H s Vector 13 Occ=0.000000D+00 E= 2.729802D+00 MO Center= -5.2D-09, 1.4D-01, 7.7D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.927462 1 O s 2 -1.626973 1 O s 8 -0.477316 1 O py 11 -0.340870 2 H s 13 -0.340870 3 H s 10 -0.275935 2 H s 12 -0.275935 3 H s 4 0.153855 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 0.606499 0.000000 -0.000000 -0.001373 0.000000 2 H -0.000000 -0.546059 1.488553 0.000000 0.000687 0.000675 3 H -0.000000 -0.546059 -1.488553 0.000000 0.000687 -0.000675 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 16 neb: final energy -75.973956905209377 neb: running bead 17 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.423D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223703 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1192991 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9739654672 1.43D-03 8.63D-04 280.9 2 -75.9739656537 4.29D-05 1.81D-05 281.1 Total DFT energy = -75.973965653720 One electron energy = -122.088304770982 Coulomb energy = 44.823435538007 Exchange-Corr. energy = -7.540646537162 Nuclear repulsion energy = 8.831550116417 Numeric. integr. density = 10.000001560688 Total iterative time = 0.3s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.757579D-01 MO Center= 1.5D-09, 2.5D-02, 6.5D-10, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.685447 1 O s 1 -0.226357 1 O s 2 0.216765 1 O s Vector 3 Occ=2.000000D+00 E=-4.924798D-01 MO Center= -2.6D-10, 6.3D-03, 3.2D-10, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.407156 1 O pz 9 0.346120 1 O pz 10 0.231154 2 H s 12 -0.231154 3 H s 11 0.211469 2 H s 13 -0.211469 3 H s Vector 4 Occ=2.000000D+00 E=-3.268731D-01 MO Center= -3.2D-09, 3.4D-01, 8.8D-10, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.476355 1 O s 8 0.472320 1 O py 4 0.436622 1 O py Vector 5 Occ=2.000000D+00 E=-2.568397D-01 MO Center= -9.2D-11, 2.5D-01, 7.3D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623391 1 O px 3 0.530536 1 O px Vector 6 Occ=0.000000D+00 E= 8.722178D-02 MO Center= 1.5D-10, -4.1D-01, -3.4D-09, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.946964 1 O s 11 -0.799591 2 H s 13 -0.799591 3 H s 8 -0.473822 1 O py 4 -0.269119 1 O py Vector 7 Occ=0.000000D+00 E= 1.766517D-01 MO Center= 2.8D-10, -3.3D-01, 2.5D-09, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.040197 2 H s 13 -1.040197 3 H s 9 -0.729805 1 O pz 5 -0.372815 1 O pz Vector 8 Occ=0.000000D+00 E= 9.131867D-01 MO Center= 1.2D-10, -2.3D-01, -1.5D-08, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.937912 2 H s 12 -0.937912 3 H s 11 -0.831084 2 H s 13 0.831084 3 H s 9 -0.240045 1 O pz 5 -0.211205 1 O pz Vector 9 Occ=0.000000D+00 E= 9.748028D-01 MO Center= 2.2D-10, -3.8D-01, 1.4D-08, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.936729 2 H s 12 0.936729 3 H s 11 -0.576791 2 H s 13 -0.576791 3 H s 4 0.318797 1 O py Vector 10 Occ=0.000000D+00 E= 1.438561D+00 MO Center= 1.6D-10, 2.5D-01, 7.3D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024538 1 O px 7 -0.970840 1 O px Vector 11 Occ=0.000000D+00 E= 1.527679D+00 MO Center= -1.9D-09, 4.1D-01, 5.5D-10, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.169004 1 O py 4 -0.984552 1 O py 10 0.319380 2 H s 12 0.319380 3 H s 6 -0.155937 1 O s Vector 12 Occ=0.000000D+00 E= 1.644470D+00 MO Center= -7.6D-10, 3.2D-01, 1.1D-09, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.423425 1 O pz 5 -1.034613 1 O pz 11 -0.454723 2 H s 13 0.454723 3 H s 10 -0.202387 2 H s 12 0.202387 3 H s Vector 13 Occ=0.000000D+00 E= 2.730235D+00 MO Center= 2.7D-10, 6.5D-02, 5.7D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.927201 1 O s 2 -1.626683 1 O s 8 -0.481996 1 O py 11 -0.339583 2 H s 13 -0.339583 3 H s 10 -0.278632 2 H s 12 -0.278632 3 H s 4 0.155586 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -0.000000 0.475476 0.000000 0.000000 0.000037 0.000000 2 H 0.000000 -0.684613 1.483898 -0.000000 -0.000018 0.000122 3 H 0.000000 -0.684613 -1.483898 -0.000000 -0.000018 -0.000122 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 17 neb: final energy -75.973965653720498 neb: running bead 18 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.573D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223703 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1192991 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9739641182 2.76D-03 1.11D-03 281.3 2 -75.9739645631 7.43D-06 3.93D-06 281.6 Total DFT energy = -75.973964563056 One electron energy = -122.076313332966 Coulomb energy = 44.817029607241 Exchange-Corr. energy = -7.540098415762 Nuclear repulsion energy = 8.825417578431 Numeric. integr. density = 10.000001531726 Total iterative time = 0.4s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.756311D-01 MO Center= -2.0D-08, -4.4D-02, 1.1D-11, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.685590 1 O s 1 -0.226365 1 O s 2 0.216774 1 O s Vector 3 Occ=2.000000D+00 E=-4.920172D-01 MO Center= 7.8D-09, -6.4D-02, 5.0D-10, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.407137 1 O pz 9 0.346365 1 O pz 10 0.230972 2 H s 12 -0.230972 3 H s 11 0.211816 2 H s 13 -0.211816 3 H s Vector 4 Occ=2.000000D+00 E=-3.271994D-01 MO Center= 1.2D-07, 2.7D-01, 9.3D-10, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.476653 1 O s 8 0.471871 1 O py 4 0.436373 1 O py Vector 5 Occ=2.000000D+00 E=-2.568893D-01 MO Center= -5.7D-08, 1.8D-01, 6.5D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623345 1 O px 3 0.530584 1 O px Vector 6 Occ=0.000000D+00 E= 8.695833D-02 MO Center= -2.4D-08, -4.8D-01, 1.3D-09, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.945446 1 O s 11 -0.798929 2 H s 13 -0.798929 3 H s 8 -0.474484 1 O py 4 -0.269622 1 O py Vector 7 Occ=0.000000D+00 E= 1.762507D-01 MO Center= -8.4D-09, -4.0D-01, -2.5D-09, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.039091 2 H s 13 -1.039091 3 H s 9 -0.729341 1 O pz 5 -0.372986 1 O pz Vector 8 Occ=0.000000D+00 E= 9.123511D-01 MO Center= -3.7D-09, -3.1D-01, 4.4D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.937473 2 H s 12 -0.937473 3 H s 11 -0.832696 2 H s 13 0.832696 3 H s 9 -0.237952 1 O pz 5 -0.210571 1 O pz Vector 9 Occ=0.000000D+00 E= 9.746895D-01 MO Center= 1.6D-08, -4.5D-01, -4.5D-09, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.936260 2 H s 12 0.936260 3 H s 11 -0.577359 2 H s 13 -0.577359 3 H s 4 0.319675 1 O py Vector 10 Occ=0.000000D+00 E= 1.438484D+00 MO Center= 2.8D-09, 1.8D-01, 6.5D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024513 1 O px 7 -0.970869 1 O px Vector 11 Occ=0.000000D+00 E= 1.528171D+00 MO Center= 5.8D-08, 3.4D-01, 1.2D-09, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.169338 1 O py 4 -0.984241 1 O py 10 0.320460 2 H s 12 0.320460 3 H s 6 -0.154748 1 O s Vector 12 Occ=0.000000D+00 E= 1.644095D+00 MO Center= 2.3D-08, 2.5D-01, 6.9D-10, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.422012 1 O pz 5 -1.034595 1 O pz 11 -0.453874 2 H s 13 0.453874 3 H s 10 -0.201948 2 H s 12 0.201948 3 H s Vector 13 Occ=0.000000D+00 E= 2.729943D+00 MO Center= -1.2D-08, -4.9D-03, 2.1D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.925952 1 O s 2 -1.626391 1 O s 8 -0.482883 1 O py 11 -0.338864 2 H s 13 -0.338864 3 H s 10 -0.279100 2 H s 12 -0.279100 3 H s 4 0.156157 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 0.344229 0.000000 0.000000 0.000910 -0.000000 2 H -0.000000 -0.818553 1.483541 -0.000000 -0.000455 0.000379 3 H -0.000000 -0.818553 -1.483541 -0.000000 -0.000455 -0.000379 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 18 neb: final energy -75.973964563055958 neb: running bead 19 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.423D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223703 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1192991 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9738684118 2.04D-02 9.54D-03 281.9 2 -75.9738977480 6.92D-05 4.66D-05 282.2 Total DFT energy = -75.973897748017 One electron energy = -121.979792037413 Coulomb energy = 44.767592359116 Exchange-Corr. energy = -7.535756295962 Nuclear repulsion energy = 8.774058226242 Numeric. integr. density = 10.000001374573 Total iterative time = 0.4s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.738513D-01 MO Center= 9.0D-09, -1.1D-01, 1.1D-09, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.687032 1 O s 1 -0.226533 1 O s 2 0.216943 1 O s Vector 3 Occ=2.000000D+00 E=-4.892233D-01 MO Center= -1.6D-09, -1.3D-01, -2.6D-10, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.406664 1 O pz 9 0.347778 1 O pz 10 0.229690 2 H s 12 -0.229690 3 H s 11 0.213882 2 H s 13 -0.213882 3 H s Vector 4 Occ=2.000000D+00 E=-3.284208D-01 MO Center= -1.8D-08, 2.0D-01, 1.0D-09, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.477091 1 O s 8 0.469894 1 O py 4 0.435184 1 O py Vector 5 Occ=2.000000D+00 E=-2.569619D-01 MO Center= 1.7D-10, 1.2D-01, 8.8D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623057 1 O px 3 0.530888 1 O px Vector 6 Occ=0.000000D+00 E= 8.483531D-02 MO Center= -4.6D-10, -5.5D-01, -4.2D-09, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.934908 1 O s 11 -0.794047 2 H s 13 -0.794047 3 H s 8 -0.477752 1 O py 4 -0.272635 1 O py Vector 7 Occ=0.000000D+00 E= 1.733458D-01 MO Center= 1.6D-09, -4.7D-01, 4.4D-09, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.029346 2 H s 13 -1.029346 3 H s 9 -0.726623 1 O pz 5 -0.374313 1 O pz Vector 8 Occ=0.000000D+00 E= 9.083021D-01 MO Center= 8.0D-10, -3.8D-01, -2.1D-08, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.934722 2 H s 12 -0.934722 3 H s 11 -0.842412 2 H s 13 0.842412 3 H s 9 -0.221981 1 O pz 5 -0.208749 1 O pz Vector 9 Occ=0.000000D+00 E= 9.709007D-01 MO Center= 8.8D-10, -5.2D-01, 1.9D-08, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.932605 2 H s 12 0.932605 3 H s 11 -0.582745 2 H s 13 -0.582745 3 H s 4 0.321761 1 O py Vector 10 Occ=0.000000D+00 E= 1.438161D+00 MO Center= 1.3D-09, 1.2D-01, 8.8D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024356 1 O px 7 -0.971055 1 O px Vector 11 Occ=0.000000D+00 E= 1.530570D+00 MO Center= -1.1D-08, 2.8D-01, 2.1D-10, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.168739 1 O py 4 -0.983314 1 O py 10 0.323793 2 H s 12 0.323793 3 H s 2 -0.151109 1 O s Vector 12 Occ=0.000000D+00 E= 1.642883D+00 MO Center= -4.5D-09, 1.8D-01, 1.4D-09, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.414694 1 O pz 5 -1.034253 1 O pz 11 -0.445209 2 H s 13 0.445209 3 H s 10 -0.202600 2 H s 12 0.202600 3 H s Vector 13 Occ=0.000000D+00 E= 2.726538D+00 MO Center= 1.3D-09, -7.3D-02, 8.9D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.914867 1 O s 2 -1.624132 1 O s 8 -0.483916 1 O py 11 -0.334219 2 H s 13 -0.334219 3 H s 10 -0.279276 2 H s 12 -0.279276 3 H s 4 0.158786 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -0.000000 0.218731 0.000000 0.000000 0.006796 0.000000 2 H 0.000000 -0.957567 1.487262 -0.000000 -0.003398 0.003512 3 H 0.000000 -0.957567 -1.487262 -0.000000 -0.003398 -0.003512 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 19 neb: final energy -75.973897748016938 neb: sum0,sum0_old= 2.0043193365042104E-003 1.8626700468780720E-003 1 F 0.25000000000000000 neb: s=g and itm reset to 0 neb: ||,= 2.1579330659673344E-003 7.8502162370764419E-003 neb: running internal beads neb: running bead 2 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.487D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223703 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1192991 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9739221448 2.13D-02 9.96D-03 282.6 2 -75.9739540481 6.89D-05 3.52D-05 282.8 Total DFT energy = -75.973954048102 One electron energy = -122.097862662211 Coulomb energy = 44.826030722421 Exchange-Corr. energy = -7.541006307885 Nuclear repulsion energy = 8.838884199573 Numeric. integr. density = 10.000001411992 Total iterative time = 0.4s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.767440D-01 MO Center= -2.0D-08, 1.1D-01, 3.7D-10, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.684979 1 O s 1 -0.226234 1 O s 2 0.216651 1 O s Vector 3 Occ=2.000000D+00 E=-4.917917D-01 MO Center= 5.1D-09, 1.3D-01, 1.6D-10, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.407542 1 O pz 9 0.346517 1 O pz 10 0.231101 2 H s 12 -0.231101 3 H s 11 0.212070 2 H s 13 -0.212070 3 H s Vector 4 Occ=2.000000D+00 E=-3.282417D-01 MO Center= 6.9D-08, -2.1D-01, 5.8D-10, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 -0.478282 1 O s 8 0.470795 1 O py 4 0.435914 1 O py Vector 5 Occ=2.000000D+00 E=-2.571938D-01 MO Center= -3.2D-08, -1.1D-01, 4.7D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623329 1 O px 3 0.530601 1 O px Vector 6 Occ=0.000000D+00 E= 8.741603D-02 MO Center= -2.0D-09, 5.5D-01, -1.6D-09, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.946234 1 O s 11 -0.799578 2 H s 13 -0.799578 3 H s 8 0.475601 1 O py 4 0.269893 1 O py Vector 7 Occ=0.000000D+00 E= 1.765694D-01 MO Center= -5.4D-09, 4.7D-01, 1.2D-09, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.042055 2 H s 13 -1.042055 3 H s 9 -0.728954 1 O pz 5 -0.372728 1 O pz Vector 8 Occ=0.000000D+00 E= 9.109004D-01 MO Center= -2.4D-09, 3.7D-01, -3.4D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.937414 2 H s 12 -0.937414 3 H s 11 -0.833412 2 H s 13 0.833412 3 H s 9 -0.240855 1 O pz 5 -0.207949 1 O pz Vector 9 Occ=0.000000D+00 E= 9.781929D-01 MO Center= 1.3D-08, 5.2D-01, 2.9D-09, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.936991 2 H s 12 0.936991 3 H s 11 -0.575361 2 H s 13 -0.575361 3 H s 4 -0.323721 1 O py Vector 10 Occ=0.000000D+00 E= 1.438264D+00 MO Center= -2.6D-09, -1.1D-01, 4.7D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024505 1 O px 7 -0.970880 1 O px Vector 11 Occ=0.000000D+00 E= 1.529077D+00 MO Center= 3.7D-08, -2.8D-01, 4.4D-10, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.172437 1 O py 4 -0.982995 1 O py 10 -0.324571 2 H s 12 -0.324571 3 H s 6 0.156026 1 O s Vector 12 Occ=0.000000D+00 E= 1.642684D+00 MO Center= 1.5D-08, -1.8D-01, 6.2D-10, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.419907 1 O pz 5 -1.034853 1 O pz 11 -0.457567 2 H s 13 0.457567 3 H s 10 -0.197907 2 H s 12 0.197907 3 H s Vector 13 Occ=0.000000D+00 E= 2.731584D+00 MO Center= -5.9D-09, 7.4D-02, 3.5D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.929349 1 O s 2 -1.626781 1 O s 8 0.488198 1 O py 11 -0.338860 2 H s 13 -0.338860 3 H s 10 -0.282304 2 H s 12 -0.282304 3 H s 4 -0.157364 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.216110 0.000000 -0.000000 -0.000586 0.000000 2 H -0.000000 0.951246 1.476588 0.000000 0.000293 -0.001399 3 H -0.000000 0.951246 -1.476588 0.000000 0.000293 0.001399 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 2 neb: final energy -75.973954048102442 neb: running bead 3 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.573D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223703 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1192991 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9739631768 2.78D-03 1.04D-03 283.2 2 -75.9739635983 6.11D-06 2.70D-06 283.5 Total DFT energy = -75.973963598298 One electron energy = -122.091124126654 Coulomb energy = 44.823837628806 Exchange-Corr. energy = -7.540742413193 Nuclear repulsion energy = 8.834065312743 Numeric. integr. density = 10.000001493158 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.761776D-01 MO Center= -2.1D-08, 4.5D-02, 5.1D-10, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.685259 1 O s 1 -0.226304 1 O s 2 0.216716 1 O s Vector 3 Occ=2.000000D+00 E=-4.921199D-01 MO Center= 7.9D-09, 6.4D-02, 1.4D-10, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.407324 1 O pz 9 0.346324 1 O pz 10 0.231110 2 H s 12 -0.231110 3 H s 11 0.211775 2 H s 13 -0.211775 3 H s Vector 4 Occ=2.000000D+00 E=-3.275169D-01 MO Center= 1.2D-07, -2.7D-01, 8.4D-10, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 -0.477238 1 O s 8 0.471594 1 O py 4 0.436280 1 O py Vector 5 Occ=2.000000D+00 E=-2.570010D-01 MO Center= -5.7D-08, -1.8D-01, 7.4D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623358 1 O px 3 0.530571 1 O px Vector 6 Occ=0.000000D+00 E= 8.727899D-02 MO Center= -2.4D-08, 4.8D-01, -1.2D-09, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.946463 1 O s 11 -0.799511 2 H s 13 -0.799511 3 H s 8 0.474689 1 O py 4 0.269520 1 O py Vector 7 Occ=0.000000D+00 E= 1.765677D-01 MO Center= -8.4D-09, 4.0D-01, 7.3D-10, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.040883 2 H s 13 -1.040883 3 H s 9 -0.729374 1 O pz 5 -0.372797 1 O pz Vector 8 Occ=0.000000D+00 E= 9.120721D-01 MO Center= -3.7D-09, 3.1D-01, -2.8D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.937641 2 H s 12 -0.937641 3 H s 11 -0.832303 2 H s 13 0.832303 3 H s 9 -0.240165 1 O pz 5 -0.209682 1 O pz Vector 9 Occ=0.000000D+00 E= 9.762939D-01 MO Center= 1.7D-08, 4.5D-01, 2.1D-09, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.936793 2 H s 12 0.936793 3 H s 11 -0.576221 2 H s 13 -0.576221 3 H s 4 -0.321080 1 O py Vector 10 Occ=0.000000D+00 E= 1.438422D+00 MO Center= 2.7D-09, -1.8D-01, 7.4D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024520 1 O px 7 -0.970861 1 O px Vector 11 Occ=0.000000D+00 E= 1.528357D+00 MO Center= 5.8D-08, -3.4D-01, 8.5D-10, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.170563 1 O py 4 -0.983829 1 O py 10 -0.321804 2 H s 12 -0.321804 3 H s 6 0.155835 1 O s Vector 12 Occ=0.000000D+00 E= 1.643630D+00 MO Center= 2.3D-08, -2.5D-01, 9.3D-10, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.421693 1 O pz 5 -1.034719 1 O pz 11 -0.455881 2 H s 13 0.455881 3 H s 10 -0.200343 2 H s 12 0.200343 3 H s Vector 13 Occ=0.000000D+00 E= 2.730800D+00 MO Center= -1.2D-08, 5.5D-03, 4.8D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.928004 1 O s 2 -1.626693 1 O s 8 0.484847 1 O py 11 -0.339179 2 H s 13 -0.339179 3 H s 10 -0.280312 2 H s 12 -0.280312 3 H s 4 -0.156443 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.343865 0.000000 0.000000 -0.000389 -0.000000 2 H -0.000000 0.819771 1.480619 -0.000000 0.000194 -0.000519 3 H -0.000000 0.819771 -1.480619 -0.000000 0.000194 0.000519 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 3 neb: final energy -75.973963598297658 neb: running bead 4 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.769D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223703 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1192991 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9739654192 8.77D-04 5.08D-04 284.0 2 -75.9739654893 2.62D-05 1.08D-05 284.2 Total DFT energy = -75.973965489263 One electron energy = -122.090093149141 Coulomb energy = 44.824510166563 Exchange-Corr. energy = -7.540730032214 Nuclear repulsion energy = 8.832347525530 Numeric. integr. density = 10.000001569388 Total iterative time = 0.6s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.757346D-01 MO Center= -3.6D-08, -2.3D-02, 5.2D-10, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.685446 1 O s 1 -0.226362 1 O s 2 0.216770 1 O s Vector 3 Occ=2.000000D+00 E=-4.925985D-01 MO Center= 1.8D-08, -4.2D-03, 1.1D-10, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.407145 1 O pz 9 0.346069 1 O pz 10 0.231184 2 H s 12 -0.231184 3 H s 11 0.211367 2 H s 13 -0.211367 3 H s Vector 4 Occ=2.000000D+00 E=-3.267468D-01 MO Center= 2.9D-07, -3.4D-01, 8.2D-10, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 -0.476219 1 O s 8 0.472475 1 O py 4 0.436692 1 O py Vector 5 Occ=2.000000D+00 E=-2.568124D-01 MO Center= -1.4D-07, -2.5D-01, 7.3D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623404 1 O px 3 0.530523 1 O px Vector 6 Occ=0.000000D+00 E= 8.726101D-02 MO Center= -7.4D-08, 4.1D-01, -1.5D-09, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.947270 1 O s 11 -0.799712 2 H s 13 -0.799712 3 H s 8 0.473619 1 O py 4 0.268994 1 O py Vector 7 Occ=0.000000D+00 E= 1.767298D-01 MO Center= -1.9D-08, 3.4D-01, 1.1D-09, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.040319 2 H s 13 -1.040319 3 H s 9 -0.729928 1 O pz 5 -0.372782 1 O pz Vector 8 Occ=0.000000D+00 E= 9.134514D-01 MO Center= -8.1D-09, 2.4D-01, -3.3D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.938018 2 H s 12 -0.938018 3 H s 11 -0.830673 2 H s 13 0.830673 3 H s 9 -0.240393 1 O pz 5 -0.211477 1 O pz Vector 9 Occ=0.000000D+00 E= 9.746613D-01 MO Center= 3.7D-08, 3.8D-01, 2.6D-09, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.936803 2 H s 12 0.936803 3 H s 11 -0.576754 2 H s 13 -0.576754 3 H s 4 -0.318400 1 O py Vector 10 Occ=0.000000D+00 E= 1.438591D+00 MO Center= 1.5D-08, -2.5D-01, 7.3D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024545 1 O px 7 -0.970832 1 O px Vector 11 Occ=0.000000D+00 E= 1.527522D+00 MO Center= 1.3D-07, -4.1D-01, 8.4D-10, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.168777 1 O py 4 -0.984685 1 O py 10 -0.318933 2 H s 12 -0.318933 3 H s 6 0.156156 1 O s Vector 12 Occ=0.000000D+00 E= 1.644627D+00 MO Center= 5.1D-08, -3.1D-01, 9.2D-10, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.423856 1 O pz 5 -1.034605 1 O pz 11 -0.454747 2 H s 13 0.454747 3 H s 10 -0.202684 2 H s 12 0.202684 3 H s Vector 13 Occ=0.000000D+00 E= 2.730226D+00 MO Center= -2.9D-08, -6.3D-02, 4.8D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.927332 1 O s 2 -1.626732 1 O s 8 0.481536 1 O py 11 -0.339752 2 H s 13 -0.339751 3 H s 10 -0.278371 2 H s 12 -0.278371 3 H s 4 -0.155395 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.471282 0.000000 0.000000 0.000160 -0.000000 2 H -0.000000 0.687959 1.484310 -0.000000 -0.000080 0.000143 3 H -0.000000 0.687959 -1.484310 -0.000000 -0.000080 -0.000143 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 4 neb: final energy -75.973965489262653 neb: running bead 5 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.555D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223703 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1192991 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9739590855 3.29D-03 2.03D-03 284.5 2 -75.9739600350 9.20D-06 6.38D-06 284.7 Total DFT energy = -75.973960035006 One electron energy = -122.088199471416 Coulomb energy = 44.824755151177 Exchange-Corr. energy = -7.540679698060 Nuclear repulsion energy = 8.830163983293 Numeric. integr. density = 10.000001635891 Total iterative time = 0.4s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.752725D-01 MO Center= -2.0D-08, -9.1D-02, 5.0D-10, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.685642 1 O s 1 -0.226421 1 O s 2 0.216825 1 O s Vector 3 Occ=2.000000D+00 E=-4.930541D-01 MO Center= 7.4D-09, -7.3D-02, 9.9D-11, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.406960 1 O pz 9 0.345820 1 O pz 10 0.231249 2 H s 12 -0.231249 3 H s 11 0.210982 2 H s 13 -0.210982 3 H s Vector 4 Occ=2.000000D+00 E=-3.259804D-01 MO Center= 1.2D-07, -4.1D-01, 7.7D-10, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 -0.475190 1 O s 8 0.473347 1 O py 4 0.437102 1 O py Vector 5 Occ=2.000000D+00 E=-2.566232D-01 MO Center= -5.2D-08, -3.2D-01, 6.9D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623446 1 O px 3 0.530478 1 O px Vector 6 Occ=0.000000D+00 E= 8.721977D-02 MO Center= -2.3D-08, 3.4D-01, -1.3D-09, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.947993 1 O s 11 -0.799864 2 H s 13 -0.799864 3 H s 8 0.472559 1 O py 4 0.268486 1 O py Vector 7 Occ=0.000000D+00 E= 1.768694D-01 MO Center= -8.0D-09, 2.7D-01, 9.1D-10, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.039676 2 H s 13 -1.039676 3 H s 9 -0.730465 1 O pz 5 -0.372779 1 O pz Vector 8 Occ=0.000000D+00 E= 9.148174D-01 MO Center= -3.4D-09, 1.7D-01, -3.4D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.938369 2 H s 12 -0.938369 3 H s 11 -0.829123 2 H s 13 0.829123 3 H s 9 -0.240460 1 O pz 5 -0.213289 1 O pz Vector 9 Occ=0.000000D+00 E= 9.729700D-01 MO Center= 1.4D-08, 3.1D-01, 2.7D-09, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.936771 2 H s 12 0.936771 3 H s 11 -0.577349 2 H s 13 -0.577349 3 H s 4 -0.315715 1 O py Vector 10 Occ=0.000000D+00 E= 1.438758D+00 MO Center= 2.4D-09, -3.2D-01, 6.9D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024569 1 O px 7 -0.970805 1 O px Vector 11 Occ=0.000000D+00 E= 1.526705D+00 MO Center= 5.5D-08, -4.8D-01, 7.7D-10, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.166971 1 O py 4 -0.985530 1 O py 10 -0.316070 2 H s 12 -0.316070 3 H s 6 0.156392 1 O s Vector 12 Occ=0.000000D+00 E= 1.645636D+00 MO Center= 2.2D-08, -3.8D-01, 8.7D-10, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.425993 1 O pz 5 -1.034482 1 O pz 11 -0.453526 2 H s 13 0.453526 3 H s 10 -0.205075 2 H s 12 0.205075 3 H s Vector 13 Occ=0.000000D+00 E= 2.729615D+00 MO Center= -1.1D-08, -1.3D-01, 4.6D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.926551 1 O s 2 -1.626749 1 O s 8 0.478208 1 O py 11 -0.340284 2 H s 13 -0.340284 3 H s 10 -0.276418 2 H s 12 -0.276418 3 H s 4 -0.154358 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.599227 0.000000 -0.000000 0.000663 -0.000000 2 H -0.000000 0.555679 1.488060 0.000000 -0.000332 0.000836 3 H -0.000000 0.555679 -1.488060 0.000000 -0.000332 -0.000836 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 5 neb: final energy -75.973960035005618 neb: running bead 6 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.545D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223703 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1192991 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9726071003 4.11D-02 2.04D-02 285.1 2 -75.9727768428 1.32D-03 6.29D-04 285.3 3 -75.9727770466 4.71D-06 3.22D-06 285.5 Total DFT energy = -75.972777046589 One electron energy = -122.078792997538 Coulomb energy = 44.841359874190 Exchange-Corr. energy = -7.540742978318 Nuclear repulsion energy = 8.805399055077 Numeric. integr. density = 9.999999739898 Total iterative time = 0.6s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.678687D-01 MO Center= -4.4D-08, -1.4D-01, 2.0D-10, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.688286 1 O s 1 -0.227315 1 O s 2 0.217672 1 O s Vector 3 Occ=2.000000D+00 E=-5.008125D-01 MO Center= 6.9D-09, -1.2D-01, 5.8D-10, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.404099 1 O pz 9 0.341832 1 O pz 10 0.232276 2 H s 12 -0.232276 3 H s 11 0.204601 2 H s 13 -0.204601 3 H s Vector 4 Occ=2.000000D+00 E=-3.127645D-01 MO Center= 8.6D-08, -4.5D-01, 8.1D-10, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.488542 1 O py 6 -0.457227 1 O s 4 0.444258 1 O py Vector 5 Occ=2.000000D+00 E=-2.532669D-01 MO Center= 2.5D-11, -3.5D-01, 4.2D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.624281 1 O px 3 0.529596 1 O px Vector 6 Occ=0.000000D+00 E= 8.631327D-02 MO Center= 1.1D-09, 2.6D-01, -2.7D-09, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.961932 1 O s 11 -0.802198 2 H s 13 -0.802198 3 H s 8 0.452777 1 O py 4 0.258785 1 O py Vector 7 Occ=0.000000D+00 E= 1.799589D-01 MO Center= -8.1D-09, 2.0D-01, 1.7D-09, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.032880 2 H s 13 -1.032880 3 H s 9 -0.739873 1 O pz 5 -0.372095 1 O pz Vector 8 Occ=0.000000D+00 E= 9.399883D-01 MO Center= -2.9D-09, 9.0D-02, -7.4D-08, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.944085 2 H s 12 -0.944085 3 H s 11 -0.802431 2 H s 13 0.802431 3 H s 5 -0.246325 1 O pz 9 -0.241545 1 O pz Vector 9 Occ=0.000000D+00 E= 9.441393D-01 MO Center= -7.3D-09, 2.5D-01, 7.4D-08, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.935522 2 H s 12 0.935522 3 H s 11 -0.587617 2 H s 13 -0.587617 3 H s 4 -0.270816 1 O py 8 -0.153868 1 O py Vector 10 Occ=0.000000D+00 E= 1.441793D+00 MO Center= -8.3D-09, -3.5D-01, 4.2D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.025025 1 O px 7 -0.970268 1 O px Vector 11 Occ=0.000000D+00 E= 1.513543D+00 MO Center= 5.4D-08, -4.9D-01, 4.2D-10, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.136948 1 O py 4 -0.998471 1 O py 10 -0.268416 2 H s 12 -0.268416 3 H s 6 0.160600 1 O s Vector 12 Occ=0.000000D+00 E= 1.665152D+00 MO Center= 2.1D-08, -4.3D-01, 5.3D-10, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.466179 1 O pz 5 -1.031738 1 O pz 11 -0.434990 2 H s 13 0.434990 3 H s 10 -0.248370 2 H s 12 0.248370 3 H s Vector 13 Occ=0.000000D+00 E= 2.720171D+00 MO Center= -2.9D-09, -1.8D-01, 3.4D-10, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.915087 1 O s 2 -1.627025 1 O s 8 0.422692 1 O py 11 -0.349427 2 H s 13 -0.349427 3 H s 10 -0.244474 2 H s 12 -0.244474 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.664430 0.000000 -0.000000 0.010851 0.000000 2 H -0.000000 0.412278 1.548724 0.000000 -0.005425 0.011116 3 H -0.000000 0.412278 -1.548724 0.000000 -0.005425 -0.011116 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 6 neb: final energy -75.972777046588718 neb: running bead 7 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.597D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223703 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1192991 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9652148766 2.94D-02 1.37D-02 285.9 2 -75.9653127478 1.80D-04 1.25D-04 286.1 Total DFT energy = -75.965312747814 One electron energy = -122.249642300437 Coulomb energy = 44.973338933464 Exchange-Corr. energy = -7.548640760226 Nuclear repulsion energy = 8.859631379384 Numeric. integr. density = 9.999998278831 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.567999D-01 MO Center= -2.7D-08, -1.4D-01, 2.4D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.689144 1 O s 1 -0.228445 1 O s 2 0.218757 1 O s Vector 3 Occ=2.000000D+00 E=-5.177441D-01 MO Center= 9.1D-09, -1.3D-01, -5.7D-11, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.400589 1 O pz 9 0.334213 1 O pz 10 0.235000 2 H s 12 -0.235000 3 H s 11 0.191667 2 H s 13 -0.191667 3 H s Vector 4 Occ=2.000000D+00 E=-2.862687D-01 MO Center= 1.9D-07, -4.4D-01, 2.1D-10, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.521858 1 O py 4 0.460264 1 O py 6 -0.415586 1 O s Vector 5 Occ=2.000000D+00 E=-2.462414D-01 MO Center= -1.1D-07, -3.3D-01, 2.0D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.626616 1 O px 3 0.527126 1 O px Vector 6 Occ=0.000000D+00 E= 8.575344D-02 MO Center= -3.4D-08, 1.9D-01, -8.1D-10, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.006130 1 O s 11 -0.809168 2 H s 13 -0.809168 3 H s 8 0.401524 1 O py 4 0.231185 1 O py Vector 7 Occ=0.000000D+00 E= 1.908183D-01 MO Center= -1.3D-08, 1.6D-01, 8.6D-10, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.045086 2 H s 13 -1.045086 3 H s 9 -0.760272 1 O pz 5 -0.366257 1 O pz Vector 8 Occ=0.000000D+00 E= 8.929716D-01 MO Center= 1.6D-08, 2.1D-01, -1.5D-09, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.931619 2 H s 12 0.931619 3 H s 11 -0.603406 2 H s 13 -0.603406 3 H s 4 -0.190087 1 O py 8 -0.167712 1 O py Vector 9 Occ=0.000000D+00 E= 1.002270D+00 MO Center= -2.4D-09, 2.1D-02, 1.2D-09, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.954823 2 H s 12 -0.954823 3 H s 11 -0.743363 2 H s 13 0.743363 3 H s 5 -0.323027 1 O pz 9 -0.253525 1 O pz Vector 10 Occ=0.000000D+00 E= 1.448689D+00 MO Center= 3.2D-10, -3.3D-01, 2.0D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.026297 1 O px 7 -0.968762 1 O px Vector 11 Occ=0.000000D+00 E= 1.492466D+00 MO Center= 7.5D-08, -4.3D-01, 2.0D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.083006 1 O py 4 1.016252 1 O py 10 0.182851 2 H s 12 0.182851 3 H s 6 -0.169457 1 O s Vector 12 Occ=0.000000D+00 E= 1.716350D+00 MO Center= 3.2D-08, -4.3D-01, 2.1D-10, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.573230 1 O pz 5 -1.021779 1 O pz 11 -0.418377 2 H s 13 0.418377 3 H s 10 -0.346556 2 H s 12 0.346556 3 H s Vector 13 Occ=0.000000D+00 E= 2.710898D+00 MO Center= -9.4D-09, -2.0D-01, 1.9D-10, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.909698 1 O s 2 -1.628796 1 O s 11 -0.370386 2 H s 13 -0.370386 3 H s 8 0.322445 1 O py 10 -0.190936 2 H s 12 -0.190936 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.618032 0.000000 0.000000 0.038306 -0.000000 2 H -0.000000 0.278821 1.641193 -0.000000 -0.019153 0.019942 3 H -0.000000 0.278821 -1.641193 -0.000000 -0.019153 -0.019942 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 7 neb: final energy -75.965312747814124 neb: running bead 8 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.798D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223703 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1192991 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9495252749 2.84D-02 1.40D-02 286.4 2 -75.9496308766 2.14D-04 1.15D-04 286.6 Total DFT energy = -75.949630876581 One electron energy = -122.635988813526 Coulomb energy = 45.227819384413 Exchange-Corr. energy = -7.564652897479 Nuclear repulsion energy = 9.023191450012 Numeric. integr. density = 9.999999948167 Total iterative time = 0.3s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.449933D-01 MO Center= -6.0D-08, -8.5D-02, 1.4D-10, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.686529 1 O s 1 -0.229477 1 O s 2 0.219723 1 O s Vector 3 Occ=2.000000D+00 E=-5.378264D-01 MO Center= 2.1D-08, -9.1D-02, -4.6D-11, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.399074 1 O pz 9 0.327233 1 O pz 10 0.237809 2 H s 12 -0.237809 3 H s 11 0.176447 2 H s 13 -0.176447 3 H s Vector 4 Occ=2.000000D+00 E=-2.564750D-01 MO Center= 6.3D-07, -3.6D-01, 1.2D-10, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.567325 1 O py 4 0.482558 1 O py 6 -0.338016 1 O s Vector 5 Occ=2.000000D+00 E=-2.373512D-01 MO Center= -4.1D-07, -2.3D-01, 1.0D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.630107 1 O px 3 0.523420 1 O px Vector 6 Occ=0.000000D+00 E= 8.699683D-02 MO Center= -9.9D-08, 1.5D-01, -4.8D-10, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.076999 1 O s 11 -0.817873 2 H s 13 -0.817873 3 H s 8 0.314145 1 O py 4 0.181441 1 O py Vector 7 Occ=0.000000D+00 E= 2.062411D-01 MO Center= -3.7D-08, 1.5D-01, 5.1D-10, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.080264 2 H s 13 -1.080264 3 H s 9 -0.783466 1 O pz 5 -0.353600 1 O pz Vector 8 Occ=0.000000D+00 E= 8.397030D-01 MO Center= -1.3D-09, 1.9D-01, -5.2D-10, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.921806 2 H s 12 0.921806 3 H s 11 -0.619905 2 H s 13 -0.619905 3 H s 8 -0.158632 1 O py Vector 9 Occ=0.000000D+00 E= 1.096504D+00 MO Center= -1.4D-09, 1.3D-03, 3.2D-10, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.958626 2 H s 12 -0.958626 3 H s 11 -0.676048 2 H s 13 0.676048 3 H s 5 -0.436627 1 O pz 9 -0.249760 1 O pz Vector 10 Occ=0.000000D+00 E= 1.457985D+00 MO Center= 1.2D-08, -2.3D-01, 1.0D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.028192 1 O px 7 -0.966495 1 O px Vector 11 Occ=0.000000D+00 E= 1.478063D+00 MO Center= 1.8D-07, -3.0D-01, 1.1D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.026879 1 O py 8 -1.026572 1 O py 6 -0.159670 1 O s Vector 12 Occ=0.000000D+00 E= 1.803868D+00 MO Center= 8.6D-08, -3.6D-01, 9.5D-11, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.752823 1 O pz 5 -0.995578 1 O pz 10 -0.497978 2 H s 12 0.497978 3 H s 11 -0.419526 2 H s 13 0.419526 3 H s Vector 13 Occ=0.000000D+00 E= 2.712178D+00 MO Center= -1.7D-08, -1.5D-01, 1.1D-10, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.917581 1 O s 2 -1.630858 1 O s 11 -0.396402 2 H s 13 -0.396402 3 H s 8 0.214346 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.442738 0.000000 0.000000 0.062728 -0.000000 2 H -0.000000 0.208179 1.712985 -0.000000 -0.031364 0.016091 3 H -0.000000 0.208179 -1.712985 -0.000000 -0.031364 -0.016091 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 8 neb: final energy -75.949630876581338 neb: running bead 9 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.907D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223703 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1192991 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9325517029 1.39D-02 6.51D-03 287.2 2 -75.9325756982 5.69D-05 2.93D-05 287.4 Total DFT energy = -75.932575698178 One electron energy = -122.982149784883 Coulomb energy = 45.453893534834 Exchange-Corr. energy = -7.577522906772 Nuclear repulsion energy = 9.173203458643 Numeric. integr. density = 10.000001962055 Total iterative time = 0.7s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.324568D-01 MO Center= -6.7D-08, -4.2D-02, 4.9D-11, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.684444 1 O s 1 -0.230695 1 O s 2 0.220884 1 O s Vector 3 Occ=2.000000D+00 E=-5.521963D-01 MO Center= 4.1D-08, -5.4D-02, -1.7D-11, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.398916 1 O pz 9 0.325341 1 O pz 10 0.237935 2 H s 12 -0.237935 3 H s 11 0.164337 2 H s 13 -0.164337 3 H s Vector 4 Occ=2.000000D+00 E=-2.355913D-01 MO Center= 1.1D-06, -2.4D-01, 5.1D-11, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.608449 1 O py 4 0.503650 1 O py 6 -0.220774 1 O s Vector 5 Occ=2.000000D+00 E=-2.298205D-01 MO Center= -6.8D-07, -1.4D-01, 3.8D-11, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.633167 1 O px 3 0.520158 1 O px Vector 6 Occ=0.000000D+00 E= 8.889183D-02 MO Center= -1.3D-07, 9.7D-02, -1.7D-10, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.140231 1 O s 11 -0.821719 2 H s 13 -0.821719 3 H s 8 0.199722 1 O py 10 -0.167825 2 H s 12 -0.167825 3 H s Vector 7 Occ=0.000000D+00 E= 2.178876D-01 MO Center= -8.3D-08, 1.0D-01, 1.8D-10, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.110728 2 H s 13 -1.110728 3 H s 9 -0.800901 1 O pz 5 -0.340937 1 O pz Vector 8 Occ=0.000000D+00 E= 8.004079D-01 MO Center= -4.9D-07, 1.3D-01, -1.6D-10, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.908841 2 H s 12 0.908841 3 H s 11 -0.638099 2 H s 13 -0.638099 3 H s Vector 9 Occ=0.000000D+00 E= 1.185913D+00 MO Center= 6.6D-10, -3.0D-03, 8.7D-11, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.938499 2 H s 12 -0.938499 3 H s 11 -0.636227 2 H s 13 0.636227 3 H s 5 -0.553536 1 O pz 9 -0.186107 1 O pz Vector 10 Occ=0.000000D+00 E= 1.466025D+00 MO Center= 5.8D-07, -1.4D-01, 3.8D-11, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.029846 1 O px 7 -0.964493 1 O px Vector 11 Occ=0.000000D+00 E= 1.472761D+00 MO Center= 1.3D-07, -1.8D-01, 4.4D-11, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.030243 1 O py 8 -0.986121 1 O py Vector 12 Occ=0.000000D+00 E= 1.916557D+00 MO Center= 2.0D-07, -2.5D-01, 3.7D-11, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.951366 1 O pz 5 -0.952678 1 O pz 10 -0.669194 2 H s 12 0.669194 3 H s 11 -0.426506 2 H s 13 0.426506 3 H s Vector 13 Occ=0.000000D+00 E= 2.718561D+00 MO Center= 4.5D-08, -9.2D-02, 4.3D-11, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.925214 1 O s 2 -1.631505 1 O s 11 -0.416301 2 H s 13 -0.416301 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.266187 0.000000 0.000000 0.055976 -0.000000 2 H -0.000000 0.127102 1.756577 -0.000000 -0.027988 0.006784 3 H -0.000000 0.127102 -1.756577 -0.000000 -0.027988 -0.006784 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 9 neb: final energy -75.932575698178368 neb: running bead 10 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.913D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223703 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1192991 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9218389648 1.24D-02 6.02D-03 288.1 2 -75.9218561219 3.71D-05 1.71D-05 288.3 Total DFT energy = -75.921856121859 One electron energy = -123.170396211968 Coulomb energy = 45.576560906072 Exchange-Corr. energy = -7.583759436944 Nuclear repulsion energy = 9.255738620981 Numeric. integr. density = 10.000000798275 Total iterative time = 0.8s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.237970D-01 MO Center= -7.2D-08, -1.2D-02, 6.7D-11, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.683910 1 O s 1 -0.231679 1 O s 2 0.221876 1 O s Vector 3 Occ=2.000000D+00 E=-5.593704D-01 MO Center= 5.2D-08, -1.8D-02, -2.6D-11, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.399166 1 O pz 9 0.326648 1 O pz 10 0.236644 2 H s 12 -0.236644 3 H s 11 0.157299 2 H s 13 -0.157299 3 H s Vector 4 Occ=2.000000D+00 E=-2.263925D-01 MO Center= 1.1D-06, -8.4D-02, 6.6D-11, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.631994 1 O py 4 0.516425 1 O py Vector 5 Occ=2.000000D+00 E=-2.258482D-01 MO Center= -6.6D-07, -4.7D-02, 3.1D-11, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.634844 1 O px 3 0.518366 1 O px Vector 6 Occ=0.000000D+00 E= 9.050209D-02 MO Center= -4.5D-08, 3.4D-02, -1.6D-09, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.175666 1 O s 11 -0.822116 2 H s 13 -0.822116 3 H s 10 -0.179089 2 H s 12 -0.179089 3 H s Vector 7 Occ=0.000000D+00 E= 2.238723D-01 MO Center= -1.1D-07, 3.8D-02, 1.5D-09, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.126904 2 H s 13 -1.126904 3 H s 9 -0.810479 1 O pz 5 -0.333413 1 O pz Vector 8 Occ=0.000000D+00 E= 7.807225D-01 MO Center= -4.9D-07, 4.7D-02, -1.6D-10, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.900154 2 H s 12 0.900154 3 H s 11 -0.650840 2 H s 13 -0.650840 3 H s Vector 9 Occ=0.000000D+00 E= 1.237944D+00 MO Center= 1.5D-09, -1.1D-03, 6.7D-11, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.910963 2 H s 12 -0.910963 3 H s 5 -0.627377 1 O pz 11 -0.622393 2 H s 13 0.622393 3 H s Vector 10 Occ=0.000000D+00 E= 1.470331D+00 MO Center= 5.7D-07, -4.7D-02, 3.1D-11, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.030749 1 O px 7 -0.963390 1 O px Vector 11 Occ=0.000000D+00 E= 1.471066D+00 MO Center= -4.4D-08, -6.0D-02, 7.6D-11, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.030836 1 O py 8 -0.965796 1 O py Vector 12 Occ=0.000000D+00 E= 2.009670D+00 MO Center= 2.7D-07, -9.5D-02, -5.8D-11, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 2.087794 1 O pz 5 -0.917129 1 O pz 10 -0.788129 2 H s 12 0.788129 3 H s 11 -0.434121 2 H s 13 0.434121 3 H s Vector 13 Occ=0.000000D+00 E= 2.723251D+00 MO Center= 1.6D-07, -3.1D-02, 1.4D-10, r^2= 8.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.929269 1 O s 2 -1.631560 1 O s 11 -0.426900 2 H s 13 -0.426900 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.089177 0.000000 -0.000000 0.021867 0.000000 2 H -0.000000 0.042875 1.777929 0.000000 -0.010934 -0.000162 3 H -0.000000 0.042875 -1.777929 0.000000 -0.010934 0.000162 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 10 neb: final energy -75.921856121858752 neb: running bead 11 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.909D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223703 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1192991 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9217845933 1.12D-02 5.85D-03 288.7 2 -75.9217972899 2.68D-05 1.18D-05 288.9 Total DFT energy = -75.921797289875 One electron energy = -123.171483726274 Coulomb energy = 45.577254477265 Exchange-Corr. energy = -7.583795622799 Nuclear repulsion energy = 9.256227581932 Numeric. integr. density = 10.000000825308 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.237490D-01 MO Center= -7.2D-08, 1.2D-02, 3.6D-10, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.683908 1 O s 1 -0.231685 1 O s 2 0.221882 1 O s Vector 3 Occ=2.000000D+00 E=-5.594096D-01 MO Center= 5.1D-08, 1.8D-02, -2.0D-10, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.399170 1 O pz 9 0.326660 1 O pz 10 0.236635 2 H s 12 -0.236635 3 H s 11 0.157258 2 H s 13 -0.157258 3 H s Vector 4 Occ=2.000000D+00 E=-2.263494D-01 MO Center= 1.1D-06, 8.3D-02, 1.5D-10, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.632118 1 O py 4 0.516495 1 O py Vector 5 Occ=2.000000D+00 E=-2.258279D-01 MO Center= -6.6D-07, 4.6D-02, 1.3D-10, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.634852 1 O px 3 0.518357 1 O px Vector 6 Occ=0.000000D+00 E= 9.051547D-02 MO Center= -4.5D-08, -3.3D-02, -1.2D-09, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.175862 1 O s 11 -0.822120 2 H s 13 -0.822120 3 H s 10 -0.179146 2 H s 12 -0.179146 3 H s Vector 7 Occ=0.000000D+00 E= 2.239049D-01 MO Center= -1.1D-07, -3.7D-02, 1.5D-09, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.126996 2 H s 13 -1.126996 3 H s 9 -0.810530 1 O pz 5 -0.333370 1 O pz Vector 8 Occ=0.000000D+00 E= 7.806240D-01 MO Center= -4.7D-07, -4.6D-02, -1.2D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.900108 2 H s 12 0.900108 3 H s 11 -0.650905 2 H s 13 -0.650905 3 H s Vector 9 Occ=0.000000D+00 E= 1.238232D+00 MO Center= 1.4D-09, 1.1D-03, 7.2D-10, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.910780 2 H s 12 -0.910780 3 H s 5 -0.627788 1 O pz 11 -0.622331 2 H s 13 0.622331 3 H s Vector 10 Occ=0.000000D+00 E= 1.470354D+00 MO Center= 5.6D-07, 4.6D-02, 1.3D-10, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.030754 1 O px 7 -0.963384 1 O px Vector 11 Occ=0.000000D+00 E= 1.471059D+00 MO Center= -4.1D-08, 5.9D-02, 1.6D-10, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.030837 1 O py 8 -0.965692 1 O py Vector 12 Occ=0.000000D+00 E= 2.010250D+00 MO Center= 2.7D-07, 9.3D-02, -5.9D-11, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 2.088596 1 O pz 5 -0.916912 1 O pz 10 -0.788818 2 H s 12 0.788818 3 H s 11 -0.434184 2 H s 13 0.434184 3 H s Vector 13 Occ=0.000000D+00 E= 2.723281D+00 MO Center= 1.6D-07, 3.1D-02, 2.3D-10, r^2= 8.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.929299 1 O s 2 -1.631562 1 O s 11 -0.426960 2 H s 13 -0.426960 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 0.087297 0.000000 -0.000000 -0.021432 0.000000 2 H -0.000000 -0.042035 1.778029 0.000000 0.010716 -0.000208 3 H -0.000000 -0.042035 -1.778029 0.000000 0.010716 0.000208 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 11 neb: final energy -75.921797289875386 neb: running bead 12 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.858D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223703 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1192991 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9323678877 1.10D-02 5.93D-03 289.6 2 -75.9323846000 4.60D-05 2.47D-05 289.8 Total DFT energy = -75.932384599984 One electron energy = -122.988670654076 Coulomb energy = 45.457574497932 Exchange-Corr. energy = -7.577774282834 Nuclear repulsion energy = 9.176485838994 Numeric. integr. density = 10.000001954921 Total iterative time = 0.7s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.323836D-01 MO Center= -9.7D-08, 4.1D-02, 9.5D-11, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.684390 1 O s 1 -0.230710 1 O s 2 0.220902 1 O s Vector 3 Occ=2.000000D+00 E=-5.524254D-01 MO Center= 2.9D-08, 5.4D-02, 2.9D-12, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.398957 1 O pz 9 0.325309 1 O pz 10 0.237953 2 H s 12 -0.237953 3 H s 11 0.164154 2 H s 13 -0.164154 3 H s Vector 4 Occ=2.000000D+00 E=-2.354282D-01 MO Center= 1.2D-06, 2.4D-01, -1.6D-11, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.608896 1 O py 4 0.503889 1 O py 6 0.219004 1 O s Vector 5 Occ=2.000000D+00 E=-2.297711D-01 MO Center= -8.5D-07, 1.4D-01, 1.4D-11, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.633200 1 O px 3 0.520123 1 O px Vector 6 Occ=0.000000D+00 E= 8.901559D-02 MO Center= -1.4D-07, -9.6D-02, -7.4D-10, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.141196 1 O s 11 -0.821904 2 H s 13 -0.821904 3 H s 8 -0.198074 1 O py 10 -0.167963 2 H s 12 -0.167963 3 H s Vector 7 Occ=0.000000D+00 E= 2.180488D-01 MO Center= -5.9D-08, -1.0D-01, 8.3D-10, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.111283 2 H s 13 -1.111283 3 H s 9 -0.801086 1 O pz 5 -0.340743 1 O pz Vector 8 Occ=0.000000D+00 E= 8.000769D-01 MO Center= -3.7D-08, -1.3D-01, -4.6D-10, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.908747 2 H s 12 0.908747 3 H s 11 -0.638090 2 H s 13 -0.638090 3 H s Vector 9 Occ=0.000000D+00 E= 1.187188D+00 MO Center= 5.1D-10, 2.9D-03, 3.4D-10, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.938213 2 H s 12 -0.938213 3 H s 11 -0.635744 2 H s 13 0.635744 3 H s 5 -0.555030 1 O pz 9 -0.185333 1 O pz Vector 10 Occ=0.000000D+00 E= 1.466093D+00 MO Center= 1.8D-08, 1.4D-01, 1.4D-11, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.029864 1 O px 7 -0.964471 1 O px Vector 11 Occ=0.000000D+00 E= 1.472706D+00 MO Center= 2.7D-07, 1.8D-01, 3.5D-12, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.030262 1 O py 8 -0.985730 1 O py Vector 12 Occ=0.000000D+00 E= 1.917973D+00 MO Center= 1.4D-07, 2.5D-01, -8.3D-11, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.954184 1 O pz 5 -0.951999 1 O pz 10 -0.671419 2 H s 12 0.671419 3 H s 11 -0.426893 2 H s 13 0.426893 3 H s Vector 13 Occ=0.000000D+00 E= 2.718734D+00 MO Center= -1.4D-08, 9.1D-02, 7.8D-11, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.925582 1 O s 2 -1.631556 1 O s 11 -0.416633 2 H s 13 -0.416633 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 0.263788 0.000000 0.000000 -0.055739 0.000000 2 H -0.000000 -0.126098 1.756653 -0.000000 0.027870 0.006484 3 H -0.000000 -0.126098 -1.756653 -0.000000 0.027870 -0.006484 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 12 neb: final energy -75.932384599984360 neb: running bead 13 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.772D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223703 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1192991 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9492623177 2.49D-02 1.26D-02 290.3 2 -75.9493445200 1.73D-04 9.64D-05 290.6 Total DFT energy = -75.949344519962 One electron energy = -122.638761751021 Coulomb energy = 45.230298429724 Exchange-Corr. energy = -7.564751246462 Nuclear repulsion energy = 9.023870047797 Numeric. integr. density = 9.999999894865 Total iterative time = 0.6s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.447033D-01 MO Center= -5.7D-08, 8.4D-02, -5.9D-12, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.686534 1 O s 1 -0.229498 1 O s 2 0.219741 1 O s Vector 3 Occ=2.000000D+00 E=-5.380056D-01 MO Center= 1.9D-08, 9.0D-02, 1.3D-10, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.399024 1 O pz 9 0.327208 1 O pz 10 0.237792 2 H s 12 -0.237792 3 H s 11 0.176286 2 H s 13 -0.176286 3 H s Vector 4 Occ=2.000000D+00 E=-2.560331D-01 MO Center= 5.8D-07, 3.5D-01, 2.9D-11, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.568025 1 O py 4 0.482907 1 O py 6 0.336489 1 O s Vector 5 Occ=2.000000D+00 E=-2.371857D-01 MO Center= -3.8D-07, 2.3D-01, -7.2D-12, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.630157 1 O px 3 0.523367 1 O px Vector 6 Occ=0.000000D+00 E= 8.691760D-02 MO Center= -9.2D-08, -1.5D-01, -8.3D-10, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.077763 1 O s 11 -0.817784 2 H s 13 -0.817784 3 H s 8 -0.312580 1 O py 4 -0.180574 1 O py Vector 7 Occ=0.000000D+00 E= 2.063988D-01 MO Center= -3.4D-08, -1.5D-01, 7.0D-10, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.080512 2 H s 13 -1.080512 3 H s 9 -0.783771 1 O pz 5 -0.353444 1 O pz Vector 8 Occ=0.000000D+00 E= 8.388481D-01 MO Center= 5.7D-09, -1.9D-01, -3.3D-10, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.921516 2 H s 12 0.921516 3 H s 11 -0.620459 2 H s 13 -0.620459 3 H s 8 0.157910 1 O py Vector 9 Occ=0.000000D+00 E= 1.097784D+00 MO Center= -1.3D-09, -1.2D-03, 3.2D-10, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.958345 2 H s 12 -0.958345 3 H s 11 -0.675430 2 H s 13 0.675430 3 H s 5 -0.438490 1 O pz 9 -0.248629 1 O pz Vector 10 Occ=0.000000D+00 E= 1.458146D+00 MO Center= 1.5D-09, 2.3D-01, -7.2D-12, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.028219 1 O px 7 -0.966462 1 O px Vector 11 Occ=0.000000D+00 E= 1.477953D+00 MO Center= 1.7D-07, 3.0D-01, 1.8D-11, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.026970 1 O py 8 -1.025777 1 O py 6 0.159104 1 O s Vector 12 Occ=0.000000D+00 E= 1.805604D+00 MO Center= 7.9D-08, 3.6D-01, -1.0D-10, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.755618 1 O pz 5 -0.995028 1 O pz 10 -0.500665 2 H s 12 0.500665 3 H s 11 -0.419243 2 H s 13 0.419243 3 H s Vector 13 Occ=0.000000D+00 E= 2.712147D+00 MO Center= -1.7D-08, 1.5D-01, 4.9D-11, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.917360 1 O s 2 -1.630816 1 O s 11 -0.396626 2 H s 13 -0.396626 3 H s 8 -0.212688 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 0.439962 -0.000000 0.000000 -0.062773 0.000000 2 H -0.000000 -0.207047 1.714263 -0.000000 0.031387 0.016150 3 H -0.000000 -0.207047 -1.714263 -0.000000 0.031387 -0.016150 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 13 neb: final energy -75.949344519962182 neb: running bead 14 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.573D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223703 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1192991 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9649012060 2.54D-02 1.12D-02 291.4 2 -75.9649734542 1.38D-04 9.78D-05 291.6 Total DFT energy = -75.964973454207 One electron energy = -122.255926613656 Coulomb energy = 44.978132047394 Exchange-Corr. energy = -7.548916599538 Nuclear repulsion energy = 8.861737711593 Numeric. integr. density = 9.999998437283 Total iterative time = 0.9s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.564268D-01 MO Center= 2.5D-08, 1.4D-01, -8.0D-09, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.689140 1 O s 1 -0.228477 1 O s 2 0.218787 1 O s Vector 3 Occ=2.000000D+00 E=-5.182368D-01 MO Center= -8.0D-09, 1.3D-01, 4.9D-09, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.400496 1 O pz 9 0.334017 1 O pz 10 0.235061 2 H s 12 -0.235061 3 H s 11 0.191289 2 H s 13 -0.191289 3 H s Vector 4 Occ=2.000000D+00 E=-2.854210D-01 MO Center= -1.7D-07, 4.4D-01, -2.1D-09, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.522985 1 O py 4 0.460808 1 O py 6 0.413994 1 O s Vector 5 Occ=2.000000D+00 E=-2.459931D-01 MO Center= 9.0D-08, 3.3D-01, -3.2D-09, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.626697 1 O px 3 0.527040 1 O px Vector 6 Occ=0.000000D+00 E= 8.570178D-02 MO Center= 2.9D-08, -1.8D-01, 2.7D-08, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.007604 1 O s 11 -0.809298 2 H s 13 -0.809298 3 H s 8 -0.399631 1 O py 4 -0.230154 1 O py Vector 7 Occ=0.000000D+00 E= 1.911717D-01 MO Center= 1.1D-08, -1.6D-01, -3.4D-08, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.045628 2 H s 13 -1.045628 3 H s 9 -0.760897 1 O pz 5 -0.366020 1 O pz Vector 8 Occ=0.000000D+00 E= 8.913491D-01 MO Center= -1.1D-08, -2.1D-01, 5.5D-08, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.931365 2 H s 12 0.931365 3 H s 11 -0.604014 2 H s 13 -0.604014 3 H s 4 0.187709 1 O py 8 0.167725 1 O py Vector 9 Occ=0.000000D+00 E= 1.004417D+00 MO Center= 2.1D-09, -2.0D-02, -4.5D-08, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.955022 2 H s 12 -0.955022 3 H s 11 -0.741617 2 H s 13 0.741617 3 H s 5 -0.325738 1 O pz 9 -0.253488 1 O pz Vector 10 Occ=0.000000D+00 E= 1.448935D+00 MO Center= 6.3D-10, 3.3D-01, -3.2D-09, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.026341 1 O px 7 -0.968709 1 O px Vector 11 Occ=0.000000D+00 E= 1.491956D+00 MO Center= -6.5D-08, 4.2D-01, -2.1D-09, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.081357 1 O py 4 1.016664 1 O py 10 -0.180371 2 H s 12 -0.180371 3 H s 6 0.169448 1 O s Vector 12 Occ=0.000000D+00 E= 1.718322D+00 MO Center= -2.8D-08, 4.3D-01, -2.4D-09, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.577120 1 O pz 5 -1.021315 1 O pz 11 -0.417938 2 H s 13 0.417938 3 H s 10 -0.350114 2 H s 12 0.350114 3 H s Vector 13 Occ=0.000000D+00 E= 2.710703D+00 MO Center= 7.7D-09, 1.9D-01, -5.0D-09, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.909527 1 O s 2 -1.628816 1 O s 11 -0.370991 2 H s 13 -0.370991 3 H s 8 -0.319370 1 O py 10 -0.189385 2 H s 12 -0.189385 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -0.000000 0.614665 -0.000000 0.000000 -0.039084 0.000000 2 H 0.000000 -0.276150 1.643833 -0.000000 0.019542 0.020118 3 H 0.000000 -0.276150 -1.643833 -0.000000 0.019542 -0.020118 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 14 neb: final energy -75.964973454206998 neb: running bead 15 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.563D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223701 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1192991 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9724601808 2.93D-02 1.46D-02 291.9 2 -75.9725470326 1.46D-04 1.10D-04 292.2 Total DFT energy = -75.972547032590 One electron energy = -122.098333950217 Coulomb energy = 44.853389049478 Exchange-Corr. energy = -7.541644320560 Nuclear repulsion energy = 8.814042188709 Numeric. integr. density = 9.999999477524 Total iterative time = 0.4s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.675357D-01 MO Center= -2.2D-08, 1.4D-01, -1.1D-12, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.688212 1 O s 1 -0.227364 1 O s 2 0.217719 1 O s Vector 3 Occ=2.000000D+00 E=-5.021110D-01 MO Center= 7.6D-09, 1.2D-01, 2.8D-10, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.403960 1 O pz 9 0.341197 1 O pz 10 0.232608 2 H s 12 -0.232608 3 H s 11 0.203620 2 H s 13 -0.203620 3 H s Vector 4 Occ=2.000000D+00 E=-3.112691D-01 MO Center= 1.3D-07, 4.5D-01, 4.1D-10, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.490430 1 O py 6 0.455280 1 O s 4 0.445184 1 O py Vector 5 Occ=2.000000D+00 E=-2.529407D-01 MO Center= -6.1D-08, 3.5D-01, 2.2D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.624427 1 O px 3 0.529442 1 O px Vector 6 Occ=0.000000D+00 E= 8.661329D-02 MO Center= -2.5D-08, -2.6D-01, -2.1D-09, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.965452 1 O s 11 -0.803299 2 H s 13 -0.803299 3 H s 8 -0.450039 1 O py 4 -0.257175 1 O py Vector 7 Occ=0.000000D+00 E= 1.808458D-01 MO Center= -9.1D-09, -2.0D-01, 1.3D-09, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.034437 2 H s 13 -1.034437 3 H s 9 -0.741264 1 O pz 5 -0.371687 1 O pz Vector 8 Occ=0.000000D+00 E= 9.419086D-01 MO Center= 1.2D-08, -2.5D-01, 3.8D-08, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.935948 2 H s 12 0.935948 3 H s 11 -0.587587 2 H s 13 -0.587587 3 H s 4 0.266064 1 O py 8 0.156386 1 O py Vector 9 Occ=0.000000D+00 E= 9.435663D-01 MO Center= -3.0D-09, -8.6D-02, -3.8D-08, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.945196 2 H s 12 -0.945196 3 H s 11 -0.797984 2 H s 13 0.797984 3 H s 5 -0.250166 1 O pz 9 -0.244741 1 O pz Vector 10 Occ=0.000000D+00 E= 1.442143D+00 MO Center= 1.5D-09, 3.5D-01, 2.2D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.025104 1 O px 7 -0.970174 1 O px Vector 11 Occ=0.000000D+00 E= 1.511950D+00 MO Center= 5.8D-08, 4.8D-01, 3.9D-10, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.134060 1 O py 4 -0.999749 1 O py 10 0.263175 2 H s 12 0.263175 3 H s 6 -0.162392 1 O s Vector 12 Occ=0.000000D+00 E= 1.667473D+00 MO Center= 2.4D-08, 4.3D-01, 2.0D-10, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.472097 1 O pz 5 -1.031434 1 O pz 11 -0.435103 2 H s 13 0.435103 3 H s 10 -0.252834 2 H s 12 0.252834 3 H s Vector 13 Occ=0.000000D+00 E= 2.719959D+00 MO Center= -9.6D-09, 1.8D-01, 1.9D-10, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.916119 1 O s 2 -1.627434 1 O s 8 -0.417155 1 O py 11 -0.351175 2 H s 13 -0.351175 3 H s 10 -0.241427 2 H s 12 -0.241427 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 0.658927 0.000000 -0.000000 -0.013041 -0.000000 2 H -0.000000 -0.407274 1.553386 0.000000 0.006521 0.011313 3 H -0.000000 -0.407274 -1.553386 0.000000 0.006521 -0.011313 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 15 neb: final energy -75.972547032590356 neb: running bead 16 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.573D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223703 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1192991 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9739582369 1.51D-03 7.12D-04 292.4 2 -75.9739584338 4.52D-05 1.93D-05 292.6 Total DFT energy = -75.973958433819 One electron energy = -122.090630404914 Coulomb energy = 44.826185495209 Exchange-Corr. energy = -7.540792827531 Nuclear repulsion energy = 8.831279303416 Numeric. integr. density = 10.000001648173 Total iterative time = 0.3s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.752523D-01 MO Center= -2.0D-08, 9.4D-02, 3.7D-10, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.685627 1 O s 1 -0.226425 1 O s 2 0.216828 1 O s Vector 3 Occ=2.000000D+00 E=-4.932030D-01 MO Center= 7.8D-09, 7.5D-02, 4.3D-10, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.406944 1 O pz 9 0.345738 1 O pz 10 0.231293 2 H s 12 -0.231293 3 H s 11 0.210873 2 H s 13 -0.210873 3 H s Vector 4 Occ=2.000000D+00 E=-3.258284D-01 MO Center= 1.2D-07, 4.1D-01, 9.5D-10, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.475005 1 O s 8 0.473541 1 O py 4 0.437205 1 O py Vector 5 Occ=2.000000D+00 E=-2.565919D-01 MO Center= -5.8D-08, 3.2D-01, 6.6D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623463 1 O px 3 0.530460 1 O px Vector 6 Occ=0.000000D+00 E= 8.727158D-02 MO Center= -2.4D-08, -3.4D-01, -3.2D-09, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.948410 1 O s 11 -0.800024 2 H s 13 -0.800024 3 H s 8 -0.472296 1 O py 4 -0.268317 1 O py Vector 7 Occ=0.000000D+00 E= 1.769710D-01 MO Center= -8.4D-09, -2.6D-01, 2.2D-09, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.039852 2 H s 13 -1.039852 3 H s 9 -0.730623 1 O pz 5 -0.372742 1 O pz Vector 8 Occ=0.000000D+00 E= 9.151443D-01 MO Center= -3.6D-09, -1.6D-01, -5.0D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.938502 2 H s 12 -0.938502 3 H s 11 -0.828610 2 H s 13 0.828610 3 H s 9 -0.240923 1 O pz 5 -0.213618 1 O pz Vector 9 Occ=0.000000D+00 E= 9.728137D-01 MO Center= 1.6D-08, -3.1D-01, 4.5D-09, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.936869 2 H s 12 0.936869 3 H s 11 -0.577287 2 H s 13 -0.577287 3 H s 4 0.315240 1 O py Vector 10 Occ=0.000000D+00 E= 1.438793D+00 MO Center= 2.3D-09, 3.2D-01, 6.6D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024577 1 O px 7 -0.970794 1 O px Vector 11 Occ=0.000000D+00 E= 1.526515D+00 MO Center= 5.8D-08, 4.8D-01, 8.0D-10, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.166709 1 O py 4 -0.985684 1 O py 10 0.315534 2 H s 12 0.315534 3 H s 6 -0.156674 1 O s Vector 12 Occ=0.000000D+00 E= 1.645826D+00 MO Center= 2.3D-08, 3.8D-01, 7.9D-10, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.426529 1 O pz 5 -1.034472 1 O pz 11 -0.453584 2 H s 13 0.453584 3 H s 10 -0.205424 2 H s 12 0.205424 3 H s Vector 13 Occ=0.000000D+00 E= 2.729615D+00 MO Center= -1.1D-08, 1.3D-01, 4.5D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.926739 1 O s 2 -1.626814 1 O s 8 -0.477665 1 O py 11 -0.340495 2 H s 13 -0.340495 3 H s 10 -0.276112 2 H s 12 -0.276112 3 H s 4 0.154124 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 0.602969 0.000000 -0.000000 -0.000902 0.000000 2 H -0.000000 -0.550895 1.488525 0.000000 0.000451 0.000851 3 H -0.000000 -0.550895 -1.488525 0.000000 0.000451 -0.000851 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 16 neb: final energy -75.973958433819249 neb: running bead 17 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.728D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223703 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1192991 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9739648361 1.36D-03 8.14D-04 293.5 2 -75.9739650015 4.15D-05 1.75D-05 293.6 Total DFT energy = -75.973965001544 One electron energy = -122.089561405792 Coulomb energy = 44.824476975816 Exchange-Corr. energy = -7.540712378547 Nuclear repulsion energy = 8.831831806979 Numeric. integr. density = 10.000001584103 Total iterative time = 0.9s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.756406D-01 MO Center= -3.3D-08, 2.5D-02, 6.0D-10, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.685489 1 O s 1 -0.226374 1 O s 2 0.216781 1 O s Vector 3 Occ=2.000000D+00 E=-4.926840D-01 MO Center= 1.6D-08, 6.1D-03, 2.4D-11, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.407108 1 O pz 9 0.346025 1 O pz 10 0.231193 2 H s 12 -0.231193 3 H s 11 0.211293 2 H s 13 -0.211293 3 H s Vector 4 Occ=2.000000D+00 E=-3.265975D-01 MO Center= 2.6D-07, 3.4D-01, 7.4D-10, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.476020 1 O s 8 0.472644 1 O py 4 0.436769 1 O py Vector 5 Occ=2.000000D+00 E=-2.567749D-01 MO Center= -1.3D-07, 2.5D-01, 7.1D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623412 1 O px 3 0.530514 1 O px Vector 6 Occ=0.000000D+00 E= 8.724960D-02 MO Center= -6.5D-08, -4.1D-01, -1.5D-09, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.947394 1 O s 11 -0.799734 2 H s 13 -0.799734 3 H s 8 -0.473418 1 O py 4 -0.268900 1 O py Vector 7 Occ=0.000000D+00 E= 1.767523D-01 MO Center= -1.7D-08, -3.3D-01, 1.3D-09, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.040176 2 H s 13 -1.040176 3 H s 9 -0.730029 1 O pz 5 -0.372783 1 O pz Vector 8 Occ=0.000000D+00 E= 9.137125D-01 MO Center= -7.3D-09, -2.3D-01, -4.2D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.938083 2 H s 12 -0.938083 3 H s 11 -0.830383 2 H s 13 0.830383 3 H s 9 -0.240381 1 O pz 5 -0.211829 1 O pz Vector 9 Occ=0.000000D+00 E= 9.743222D-01 MO Center= 3.4D-08, -3.8D-01, 3.4D-09, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.936792 2 H s 12 0.936792 3 H s 11 -0.576879 2 H s 13 -0.576879 3 H s 4 0.317874 1 O py Vector 10 Occ=0.000000D+00 E= 1.438623D+00 MO Center= 1.2D-08, 2.5D-01, 7.1D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024550 1 O px 7 -0.970827 1 O px Vector 11 Occ=0.000000D+00 E= 1.527364D+00 MO Center= 1.2D-07, 4.1D-01, 7.4D-10, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.168419 1 O py 4 -0.984851 1 O py 10 0.318374 2 H s 12 0.318374 3 H s 6 -0.156190 1 O s Vector 12 Occ=0.000000D+00 E= 1.644823D+00 MO Center= 4.6D-08, 3.2D-01, 9.1D-10, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.424263 1 O pz 5 -1.034581 1 O pz 11 -0.454492 2 H s 13 0.454492 3 H s 10 -0.203155 2 H s 12 0.203155 3 H s Vector 13 Occ=0.000000D+00 E= 2.730100D+00 MO Center= -2.6D-08, 6.5D-02, 5.1D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.927160 1 O s 2 -1.626732 1 O s 8 -0.480882 1 O py 11 -0.339849 2 H s 13 -0.339849 3 H s 10 -0.277986 2 H s 12 -0.277986 3 H s 4 0.155195 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 0.474619 0.000000 0.000000 -0.000251 0.000000 2 H -0.000000 -0.683792 1.485056 -0.000000 0.000125 0.000285 3 H -0.000000 -0.683792 -1.485056 -0.000000 0.000125 -0.000285 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 17 neb: final energy -75.973965001544144 neb: running bead 18 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.573D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223703 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1192991 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9739640942 2.73D-03 1.11D-03 294.0 2 -75.9739645316 7.29D-06 3.60D-06 294.2 Total DFT energy = -75.973964531580 One electron energy = -122.090849532846 Coulomb energy = 44.823927591133 Exchange-Corr. energy = -7.540736698278 Nuclear repulsion energy = 8.833694108411 Numeric. integr. density = 10.000001511304 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.760909D-01 MO Center= -2.1D-08, -4.4D-02, 4.8D-10, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.685296 1 O s 1 -0.226315 1 O s 2 0.216726 1 O s Vector 3 Occ=2.000000D+00 E=-4.922102D-01 MO Center= 8.1D-09, -6.2D-02, 1.3D-10, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.407289 1 O pz 9 0.346276 1 O pz 10 0.231124 2 H s 12 -0.231124 3 H s 11 0.211698 2 H s 13 -0.211698 3 H s Vector 4 Occ=2.000000D+00 E=-3.273696D-01 MO Center= 1.3D-07, 2.7D-01, 7.8D-10, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.477043 1 O s 8 0.471762 1 O py 4 0.436359 1 O py Vector 5 Occ=2.000000D+00 E=-2.569649D-01 MO Center= -5.8D-08, 1.8D-01, 7.0D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623367 1 O px 3 0.530562 1 O px Vector 6 Occ=0.000000D+00 E= 8.727422D-02 MO Center= -2.5D-08, -4.8D-01, -1.1D-09, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.946611 1 O s 11 -0.799546 2 H s 13 -0.799546 3 H s 8 -0.474486 1 O py 4 -0.269421 1 O py Vector 7 Occ=0.000000D+00 E= 1.765966D-01 MO Center= -8.7D-09, -4.0D-01, 6.8D-10, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.040765 2 H s 13 -1.040765 3 H s 9 -0.729479 1 O pz 5 -0.372796 1 O pz Vector 8 Occ=0.000000D+00 E= 9.123338D-01 MO Center= -3.7D-09, -3.0D-01, -2.7D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.937712 2 H s 12 -0.937712 3 H s 11 -0.831996 2 H s 13 0.831996 3 H s 9 -0.240198 1 O pz 5 -0.210025 1 O pz Vector 9 Occ=0.000000D+00 E= 9.759774D-01 MO Center= 1.7D-08, -4.5D-01, 2.0D-09, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.936793 2 H s 12 0.936793 3 H s 11 -0.576327 2 H s 13 -0.576327 3 H s 4 0.320566 1 O py Vector 10 Occ=0.000000D+00 E= 1.438454D+00 MO Center= 2.8D-09, 1.8D-01, 7.0D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024525 1 O px 7 -0.970856 1 O px Vector 11 Occ=0.000000D+00 E= 1.528197D+00 MO Center= 6.0D-08, 3.4D-01, 8.0D-10, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.170218 1 O py 4 -0.983994 1 O py 10 0.321254 2 H s 12 0.321254 3 H s 6 -0.155891 1 O s Vector 12 Occ=0.000000D+00 E= 1.643820D+00 MO Center= 2.3D-08, 2.5D-01, 8.7D-10, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.422102 1 O pz 5 -1.034697 1 O pz 11 -0.455656 2 H s 13 0.455656 3 H s 10 -0.200793 2 H s 12 0.200793 3 H s Vector 13 Occ=0.000000D+00 E= 2.730687D+00 MO Center= -1.2D-08, -3.9D-03, 4.5D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.927867 1 O s 2 -1.626699 1 O s 8 -0.484210 1 O py 11 -0.339286 2 H s 13 -0.339286 3 H s 10 -0.279938 2 H s 12 -0.279938 3 H s 4 0.156244 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 0.346520 0.000000 0.000000 0.000288 -0.000000 2 H -0.000000 -0.816281 1.481334 -0.000000 -0.000144 -0.000389 3 H -0.000000 -0.816281 -1.481334 -0.000000 -0.000144 0.000389 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 18 neb: final energy -75.973964531580449 neb: running bead 19 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.478D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223703 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1192991 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9739258974 2.06D-02 9.65D-03 294.5 2 -75.9739558231 6.64D-05 3.40D-05 294.8 Total DFT energy = -75.973955823098 One electron energy = -122.089692228048 Coulomb energy = 44.822036826195 Exchange-Corr. energy = -7.540644089949 Nuclear repulsion energy = 8.834343668703 Numeric. integr. density = 10.000001419578 Total iterative time = 0.4s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.765262D-01 MO Center= -1.9D-08, -1.1D-01, -5.2D-10, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.685128 1 O s 1 -0.226257 1 O s 2 0.216673 1 O s Vector 3 Occ=2.000000D+00 E=-4.916334D-01 MO Center= 4.6D-09, -1.3D-01, 4.6D-10, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.407475 1 O pz 9 0.346596 1 O pz 10 0.231007 2 H s 12 -0.231007 3 H s 11 0.212177 2 H s 13 -0.212177 3 H s Vector 4 Occ=2.000000D+00 E=-3.282230D-01 MO Center= 6.2D-08, 2.1D-01, 2.3D-10, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.478163 1 O s 8 0.470768 1 O py 4 0.435879 1 O py Vector 5 Occ=2.000000D+00 E=-2.571697D-01 MO Center= -2.8D-08, 1.2D-01, -4.8D-13, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623313 1 O px 3 0.530619 1 O px Vector 6 Occ=0.000000D+00 E= 8.723923D-02 MO Center= -1.7D-09, -5.5D-01, 2.6D-09, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.945489 1 O s 11 -0.799208 2 H s 13 -0.799208 3 H s 8 -0.475710 1 O py 4 -0.270061 1 O py Vector 7 Occ=0.000000D+00 E= 1.763556D-01 MO Center= -4.9D-09, -4.7D-01, -3.6D-09, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.041156 2 H s 13 -1.041156 3 H s 9 -0.728818 1 O pz 5 -0.372837 1 O pz Vector 8 Occ=0.000000D+00 E= 9.107720D-01 MO Center= -2.2D-09, -3.7D-01, 7.5D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.937242 2 H s 12 -0.937242 3 H s 11 -0.833977 2 H s 13 0.833977 3 H s 9 -0.239557 1 O pz 5 -0.208076 1 O pz Vector 9 Occ=0.000000D+00 E= 9.776212D-01 MO Center= 1.1D-08, -5.2D-01, -6.8D-09, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.936686 2 H s 12 0.936686 3 H s 11 -0.575893 2 H s 13 -0.575893 3 H s 4 0.323482 1 O py Vector 10 Occ=0.000000D+00 E= 1.438264D+00 MO Center= -2.4D-09, 1.2D-01, -4.8D-13, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024496 1 O px 7 -0.970891 1 O px Vector 11 Occ=0.000000D+00 E= 1.529149D+00 MO Center= 3.4D-08, 2.8D-01, 4.9D-10, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.172113 1 O py 4 -0.983052 1 O py 10 0.324406 2 H s 12 0.324406 3 H s 6 -0.155335 1 O s Vector 12 Occ=0.000000D+00 E= 1.642736D+00 MO Center= 1.3D-08, 1.8D-01, -1.6D-10, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.419639 1 O pz 5 -1.034807 1 O pz 11 -0.456667 2 H s 13 0.456667 3 H s 10 -0.198327 2 H s 12 0.198327 3 H s Vector 13 Occ=0.000000D+00 E= 2.731220D+00 MO Center= -5.4D-09, -7.3D-02, -2.5D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.928323 1 O s 2 -1.626601 1 O s 8 -0.487776 1 O py 11 -0.338561 2 H s 13 -0.338561 3 H s 10 -0.282023 2 H s 12 -0.282023 3 H s 4 0.157424 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 0.218363 -0.000000 -0.000000 0.001000 -0.000000 2 H -0.000000 -0.949434 1.477465 0.000000 -0.000500 -0.001029 3 H -0.000000 -0.949434 -1.477465 0.000000 -0.000500 0.001029 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 19 neb: final energy -75.973955823098237 neb: sum0,sum0_old= 8.8059865174397217E-004 1.8626700468780720E-003 2 T 0.25000000000000000 neb: Path Energy # 6 ---------------------------- neb: 1 -75.970000166349976 neb: 2 -75.973954048102442 neb: 3 -75.973963598297658 neb: 4 -75.973965489262653 neb: 5 -75.973960035005618 neb: 6 -75.972777046588718 neb: 7 -75.965312747814124 neb: 8 -75.949630876581338 neb: 9 -75.932575698178368 neb: 10 -75.921856121858752 neb: 11 -75.921797289875386 neb: 12 -75.932384599984360 neb: 13 -75.949344519962182 neb: 14 -75.964973454206998 neb: 15 -75.972547032590356 neb: 16 -75.973958433819249 neb: 17 -75.973965001544144 neb: 18 -75.973964531580449 neb: 19 -75.973955823098237 neb: 20 -75.970000163960066 XYZ FILE for bead_list:bead_list ------------------------------------------ 3 energy= -75.970000166349976 O 0.000000 -0.022939 0.000000 H 0.000000 0.550469 0.754065 H 0.000000 0.550469 -0.754065 3 energy= -75.973954048102442 O 0.000000 -0.114360 0.000000 H -0.000000 0.503378 0.781376 H -0.000000 0.503378 -0.781376 3 energy= -75.973963598297658 O 0.000000 -0.181965 0.000000 H -0.000000 0.433804 0.783510 H -0.000000 0.433804 -0.783510 3 energy= -75.973965489262653 O 0.000000 -0.249392 0.000000 H -0.000000 0.364052 0.785463 H -0.000000 0.364052 -0.785463 3 energy= -75.973960035005618 O 0.000000 -0.317097 0.000000 H -0.000000 0.294052 0.787447 H -0.000000 0.294052 -0.787447 3 energy= -75.972777046588718 O 0.000000 -0.351601 0.000000 H -0.000000 0.218168 0.819549 H -0.000000 0.218168 -0.819549 3 energy= -75.965312747814124 O 0.000000 -0.327049 0.000000 H -0.000000 0.147545 0.868482 H -0.000000 0.147545 -0.868482 3 energy= -75.949630876581338 O 0.000000 -0.234287 0.000000 H -0.000000 0.110163 0.906472 H -0.000000 0.110163 -0.906472 3 energy= -75.932575698178368 O 0.000000 -0.140860 0.000000 H -0.000000 0.067259 0.929540 H -0.000000 0.067259 -0.929540 3 energy= -75.921856121858752 O 0.000000 -0.047190 0.000000 H -0.000000 0.022688 0.940839 H -0.000000 0.022688 -0.940839 3 energy= -75.921797289875386 O 0.000000 0.046196 0.000000 H -0.000000 -0.022244 0.940892 H -0.000000 -0.022244 -0.940892 3 energy= -75.932384599984360 O 0.000000 0.139590 0.000000 H -0.000000 -0.066728 0.929580 H -0.000000 -0.066728 -0.929580 3 energy= -75.949344519962182 O 0.000000 0.232818 -0.000000 H -0.000000 -0.109564 0.907149 H -0.000000 -0.109564 -0.907149 3 energy= -75.964973454206998 O -0.000000 0.325267 -0.000000 H 0.000000 -0.146132 0.869879 H 0.000000 -0.146132 -0.869879 3 energy= -75.972547032590356 O 0.000000 0.348689 0.000000 H -0.000000 -0.215520 0.822016 H -0.000000 -0.215520 -0.822016 3 energy= -75.973958433819249 O 0.000000 0.319077 0.000000 H -0.000000 -0.291521 0.787693 H -0.000000 -0.291521 -0.787693 3 energy= -75.973965001544144 O 0.000000 0.251157 0.000000 H -0.000000 -0.361847 0.785857 H -0.000000 -0.361847 -0.785857 3 energy= -75.973964531580449 O 0.000000 0.183370 0.000000 H -0.000000 -0.431957 0.783888 H -0.000000 -0.431957 -0.783888 3 energy= -75.973955823098237 O 0.000000 0.115552 -0.000000 H -0.000000 -0.502418 0.781841 H -0.000000 -0.502418 -0.781841 3 energy= -75.970000163960066 O 0.000000 0.022939 0.000000 H 0.000000 -0.550469 0.754065 H 0.000000 -0.550469 -0.754065 neb: imax,Gmax= 47 1.4246164533919376E-002 NEB Method algorithm = 0 maxiter = 30 nbeads = 20 nhist = 5 natoms = 3 stepsize = 0.500E+00 trust = 0.100E+00 kbeads = 0.100E+01 Gmax tolerance = 0.450E-02 Grms tolerance = 0.300E-02 Xmax tolerance = 0.540E-02 Xrms tolerance = 0.360E-02 Step Intrinsic E Mid-Point E Minimum E Maximum E Gmax Grms Xrms Xmax Walltime ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- -------- @neb 6 -75.960674 -75.921856 -75.973965 -75.921797 0.14246 0.00165 0.00060 0.00256 7572.3 ok ok ok neb: iteration # 7 1 neb: using fixed point neb: ||,= 1.4837441252992143E-003 8.8059865174397217E-004 neb: running internal beads neb: running bead 2 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.579D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223703 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1192981 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9739560188 5.47D-04 3.36D-04 295.9 2 -75.9739560410 1.74D-05 1.04D-05 296.1 Total DFT energy = -75.973956041005 One electron energy = -122.096691632964 Coulomb energy = 44.825639837237 Exchange-Corr. energy = -7.540961702931 Nuclear repulsion energy = 8.838057457653 Numeric. integr. density = 10.000001425065 Total iterative time = 0.9s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.766512D-01 MO Center= -2.1D-08, 1.1D-01, 4.1D-10, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.685026 1 O s 1 -0.226245 1 O s 2 0.216661 1 O s Vector 3 Occ=2.000000D+00 E=-4.918364D-01 MO Center= 8.3D-09, 1.3D-01, -1.5D-10, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.407505 1 O pz 9 0.346483 1 O pz 10 0.231104 2 H s 12 -0.231104 3 H s 11 0.212034 2 H s 13 -0.212034 3 H s Vector 4 Occ=2.000000D+00 E=-3.281298D-01 MO Center= 1.3D-07, -2.0D-01, 3.7D-10, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 -0.478105 1 O s 8 0.470920 1 O py 4 0.435975 1 O py Vector 5 Occ=2.000000D+00 E=-2.571620D-01 MO Center= -6.1D-08, -1.1D-01, 4.6D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623334 1 O px 3 0.530596 1 O px Vector 6 Occ=0.000000D+00 E= 8.739266D-02 MO Center= -2.5D-08, 5.5D-01, -3.0D-10, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.946261 1 O s 11 -0.799564 2 H s 13 -0.799564 3 H s 8 0.475458 1 O py 4 0.269832 1 O py Vector 7 Occ=0.000000D+00 E= 1.765657D-01 MO Center= -8.8D-09, 4.7D-01, 4.3D-10, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.041857 2 H s 13 -1.041857 3 H s 9 -0.729018 1 O pz 5 -0.372743 1 O pz Vector 8 Occ=0.000000D+00 E= 9.110756D-01 MO Center= -3.8D-09, 3.7D-01, -1.5D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.937445 2 H s 12 -0.937445 3 H s 11 -0.833255 2 H s 13 0.833255 3 H s 9 -0.240727 1 O pz 5 -0.208214 1 O pz Vector 9 Occ=0.000000D+00 E= 9.778946D-01 MO Center= 1.8D-08, 5.2D-01, 9.2D-10, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.936956 2 H s 12 0.936956 3 H s 11 -0.575502 2 H s 13 -0.575502 3 H s 4 -0.323316 1 O py Vector 10 Occ=0.000000D+00 E= 1.438290D+00 MO Center= 2.9D-09, -1.1D-01, 4.6D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024507 1 O px 7 -0.970877 1 O px Vector 11 Occ=0.000000D+00 E= 1.528971D+00 MO Center= 6.1D-08, -2.8D-01, 5.2D-10, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.172147 1 O py 4 -0.983123 1 O py 10 -0.324147 2 H s 12 -0.324147 3 H s 6 0.155980 1 O s Vector 12 Occ=0.000000D+00 E= 1.642829D+00 MO Center= 2.4D-08, -1.8D-01, 5.8D-10, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.420171 1 O pz 5 -1.034832 1 O pz 11 -0.457292 2 H s 13 0.457292 3 H s 10 -0.198283 2 H s 12 0.198283 3 H s Vector 13 Occ=0.000000D+00 E= 2.731460D+00 MO Center= -1.2D-08, 7.4D-02, 3.1D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.929124 1 O s 2 -1.626764 1 O s 8 0.487680 1 O py 11 -0.338902 2 H s 13 -0.338902 3 H s 10 -0.281996 2 H s 12 -0.281996 3 H s 4 -0.157227 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.215582 0.000000 0.000000 -0.000570 -0.000000 2 H -0.000000 0.951221 1.477217 -0.000000 0.000285 -0.001256 3 H -0.000000 0.951221 -1.477217 -0.000000 0.000285 0.001256 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 2 neb: final energy -75.973956041004570 neb: running bead 3 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.573D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223701 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1192981 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9739639602 2.50D-04 1.58D-04 297.1 Total DFT energy = -75.973963960234 One electron energy = -122.090896383556 Coulomb energy = 44.823773102255 Exchange-Corr. energy = -7.540737040509 Nuclear repulsion energy = 8.833896361575 Numeric. integr. density = 10.000001498653 Total iterative time = 0.9s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.761507D-01 MO Center= -2.4D-09, 4.5D-02, 5.3D-10, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.685286 1 O s 1 -0.226310 1 O s 2 0.216722 1 O s Vector 3 Occ=2.000000D+00 E=-4.921531D-01 MO Center= 7.9D-09, 6.4D-02, 1.4D-10, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.407307 1 O pz 9 0.346310 1 O pz 10 0.231101 2 H s 12 -0.231101 3 H s 11 0.211767 2 H s 13 -0.211767 3 H s Vector 4 Occ=2.000000D+00 E=-3.274727D-01 MO Center= 3.8D-08, -2.7D-01, 8.5D-10, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 -0.477201 1 O s 8 0.471617 1 O py 4 0.436302 1 O py Vector 5 Occ=2.000000D+00 E=-2.569954D-01 MO Center= 1.1D-08, -1.8D-01, 7.6D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623358 1 O px 3 0.530571 1 O px Vector 6 Occ=0.000000D+00 E= 8.727525D-02 MO Center= 1.1D-08, 4.8D-01, -1.5D-09, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.946484 1 O s 11 -0.799515 2 H s 13 -0.799515 3 H s 8 0.474632 1 O py 4 0.269500 1 O py Vector 7 Occ=0.000000D+00 E= 1.765749D-01 MO Center= -8.4D-09, 4.0D-01, 1.0D-09, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.040829 2 H s 13 -1.040829 3 H s 9 -0.729412 1 O pz 5 -0.372802 1 O pz Vector 8 Occ=0.000000D+00 E= 9.121646D-01 MO Center= -3.7D-09, 3.0D-01, -3.1D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.937668 2 H s 12 -0.937668 3 H s 11 -0.832198 2 H s 13 0.832198 3 H s 9 -0.240160 1 O pz 5 -0.209798 1 O pz Vector 9 Occ=0.000000D+00 E= 9.761783D-01 MO Center= -1.6D-08, 4.5D-01, 2.4D-09, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.936785 2 H s 12 0.936785 3 H s 11 -0.576268 2 H s 13 -0.576268 3 H s 4 -0.320913 1 O py Vector 10 Occ=0.000000D+00 E= 1.438427D+00 MO Center= 8.5D-09, -1.8D-01, 7.6D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024520 1 O px 7 -0.970861 1 O px Vector 11 Occ=0.000000D+00 E= 1.528292D+00 MO Center= 8.6D-09, -3.4D-01, 8.8D-10, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.170444 1 O py 4 -0.983881 1 O py 10 -0.321608 2 H s 12 -0.321608 3 H s 6 0.155840 1 O s Vector 12 Occ=0.000000D+00 E= 1.643692D+00 MO Center= 2.3D-08, -2.5D-01, 9.5D-10, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.421836 1 O pz 5 -1.034712 1 O pz 11 -0.455796 2 H s 13 0.455796 3 H s 10 -0.200506 2 H s 12 0.200506 3 H s Vector 13 Occ=0.000000D+00 E= 2.730751D+00 MO Center= 2.9D-08, 5.5D-03, 5.0D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.927948 1 O s 2 -1.626693 1 O s 8 0.484621 1 O py 11 -0.339215 2 H s 13 -0.339215 3 H s 10 -0.280178 2 H s 12 -0.280178 3 H s 4 -0.156373 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.343717 0.000000 -0.000000 -0.000324 -0.000000 2 H -0.000000 0.819626 1.480880 0.000000 0.000162 -0.000468 3 H -0.000000 0.819626 -1.480880 0.000000 0.000162 0.000468 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 3 neb: final energy -75.973963960234443 neb: running bead 4 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.645D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223701 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1192981 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9739655232 9.37D-05 4.75D-05 297.5 Total DFT energy = -75.973965523159 One electron energy = -122.089983076304 Coulomb energy = 44.824463629810 Exchange-Corr. energy = -7.540726389923 Nuclear repulsion energy = 8.832280313258 Numeric. integr. density = 10.000001567861 Total iterative time = 0.2s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.757343D-01 MO Center= 7.2D-09, -2.3D-02, 5.3D-10, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.685441 1 O s 1 -0.226361 1 O s 2 0.216769 1 O s Vector 3 Occ=2.000000D+00 E=-4.925802D-01 MO Center= 1.2D-08, -4.3D-03, 1.2D-10, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.407150 1 O pz 9 0.346074 1 O pz 10 0.231187 2 H s 12 -0.231187 3 H s 11 0.211370 2 H s 13 -0.211370 3 H s Vector 4 Occ=2.000000D+00 E=-3.267582D-01 MO Center= 5.1D-08, -3.4D-01, 8.3D-10, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 -0.476226 1 O s 8 0.472468 1 O py 4 0.436685 1 O py Vector 5 Occ=2.000000D+00 E=-2.568103D-01 MO Center= 2.0D-08, -2.5D-01, 7.5D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623404 1 O px 3 0.530523 1 O px Vector 6 Occ=0.000000D+00 E= 8.725894D-02 MO Center= -6.8D-09, 4.1D-01, -1.2D-09, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.947246 1 O s 11 -0.799702 2 H s 13 -0.799702 3 H s 8 0.473639 1 O py 4 0.269002 1 O py Vector 7 Occ=0.000000D+00 E= 1.767231D-01 MO Center= -1.3D-08, 3.4D-01, 8.2D-10, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.040314 2 H s 13 -1.040314 3 H s 9 -0.729912 1 O pz 5 -0.372782 1 O pz Vector 8 Occ=0.000000D+00 E= 9.134175D-01 MO Center= -5.4D-09, 2.4D-01, -3.2D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.938004 2 H s 12 -0.938004 3 H s 11 -0.830723 2 H s 13 0.830723 3 H s 9 -0.240362 1 O pz 5 -0.211442 1 O pz Vector 9 Occ=0.000000D+00 E= 9.746870D-01 MO Center= -5.5D-09, 3.8D-01, 2.4D-09, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.936798 2 H s 12 0.936798 3 H s 11 -0.576751 2 H s 13 -0.576751 3 H s 4 -0.318450 1 O py Vector 10 Occ=0.000000D+00 E= 1.438592D+00 MO Center= 9.8D-09, -2.5D-01, 7.5D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024545 1 O px 7 -0.970832 1 O px Vector 11 Occ=0.000000D+00 E= 1.527549D+00 MO Center= 3.1D-08, -4.1D-01, 8.6D-10, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.168808 1 O py 4 -0.984669 1 O py 10 -0.318994 2 H s 12 -0.318994 3 H s 6 0.156137 1 O s Vector 12 Occ=0.000000D+00 E= 1.644610D+00 MO Center= 3.4D-08, -3.1D-01, 9.4D-10, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.423799 1 O pz 5 -1.034606 1 O pz 11 -0.454751 2 H s 13 0.454751 3 H s 10 -0.202638 2 H s 12 0.202638 3 H s Vector 13 Occ=0.000000D+00 E= 2.730236D+00 MO Center= 2.3D-08, -6.3D-02, 4.9D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.927323 1 O s 2 -1.626727 1 O s 8 0.481602 1 O py 11 -0.339731 2 H s 13 -0.339731 3 H s 10 -0.278408 2 H s 12 -0.278408 3 H s 4 -0.155420 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.471603 0.000000 0.000000 0.000120 -0.000000 2 H -0.000000 0.687750 1.484245 -0.000000 -0.000060 0.000139 3 H -0.000000 0.687750 -1.484245 -0.000000 -0.000060 -0.000139 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 4 neb: final energy -75.973965523159464 neb: running bead 5 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.565D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223701 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1192981 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9739609461 3.87D-04 2.42D-04 297.8 Total DFT energy = -75.973960946143 One electron energy = -122.088447343625 Coulomb energy = 44.824813043601 Exchange-Corr. energy = -7.540684685779 Nuclear repulsion energy = 8.830358039659 Numeric. integr. density = 10.000001629383 Total iterative time = 0.2s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.753094D-01 MO Center= -3.2D-09, -9.2D-02, 5.1D-10, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.685603 1 O s 1 -0.226413 1 O s 2 0.216817 1 O s Vector 3 Occ=2.000000D+00 E=-4.929993D-01 MO Center= 7.6D-09, -7.3D-02, 1.1D-10, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.406985 1 O pz 9 0.345841 1 O pz 10 0.231263 2 H s 12 -0.231263 3 H s 11 0.210995 2 H s 13 -0.210995 3 H s Vector 4 Occ=2.000000D+00 E=-3.260478D-01 MO Center= 3.8D-08, -4.1D-01, 7.8D-10, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 -0.475245 1 O s 8 0.473311 1 O py 4 0.437067 1 O py Vector 5 Occ=2.000000D+00 E=-2.566301D-01 MO Center= 1.2D-08, -3.2D-01, 7.0D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623446 1 O px 3 0.530478 1 O px Vector 6 Occ=0.000000D+00 E= 8.722453D-02 MO Center= 1.0D-08, 3.4D-01, -1.3D-09, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.947953 1 O s 11 -0.799853 2 H s 13 -0.799853 3 H s 8 0.472650 1 O py 4 0.268518 1 O py Vector 7 Occ=0.000000D+00 E= 1.768555D-01 MO Center= -8.3D-09, 2.7D-01, 8.9D-10, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.039744 2 H s 13 -1.039744 3 H s 9 -0.730405 1 O pz 5 -0.372772 1 O pz Vector 8 Occ=0.000000D+00 E= 9.146700D-01 MO Center= -3.5D-09, 1.6D-01, -3.4D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.938325 2 H s 12 -0.938325 3 H s 11 -0.829293 2 H s 13 0.829293 3 H s 9 -0.240454 1 O pz 5 -0.213107 1 O pz Vector 9 Occ=0.000000D+00 E= 9.731445D-01 MO Center= -2.2D-08, 3.1D-01, 2.6D-09, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.936781 2 H s 12 0.936781 3 H s 11 -0.577281 2 H s 13 -0.577281 3 H s 4 -0.315972 1 O py Vector 10 Occ=0.000000D+00 E= 1.438752D+00 MO Center= 1.4D-08, -3.2D-01, 7.0D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024569 1 O px 7 -0.970805 1 O px Vector 11 Occ=0.000000D+00 E= 1.526807D+00 MO Center= 5.9D-09, -4.8D-01, 7.9D-10, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.167151 1 O py 4 -0.985452 1 O py 10 -0.316372 2 H s 12 -0.316372 3 H s 6 0.156376 1 O s Vector 12 Occ=0.000000D+00 E= 1.645539D+00 MO Center= 2.2D-08, -3.8D-01, 8.8D-10, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.425762 1 O pz 5 -1.034493 1 O pz 11 -0.453644 2 H s 13 0.453644 3 H s 10 -0.204821 2 H s 12 0.204821 3 H s Vector 13 Occ=0.000000D+00 E= 2.729688D+00 MO Center= 3.0D-08, -1.3D-01, 4.7D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.926625 1 O s 2 -1.626747 1 O s 8 0.478553 1 O py 11 -0.340224 2 H s 13 -0.340224 3 H s 10 -0.276622 2 H s 12 -0.276622 3 H s 4 -0.154468 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.600401 0.000000 -0.000000 0.000552 -0.000000 2 H -0.000000 0.554971 1.487668 0.000000 -0.000276 0.000766 3 H -0.000000 0.554971 -1.487668 0.000000 -0.000276 -0.000766 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 5 neb: final energy -75.973960946143393 neb: running bead 6 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.763D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223701 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1192981 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9729009956 3.77D-03 2.35D-03 298.4 2 -75.9729023186 1.13D-05 6.89D-06 298.6 Total DFT energy = -75.972902318619 One electron energy = -122.076939246412 Coulomb energy = 44.839110303044 Exchange-Corr. energy = -7.540636484212 Nuclear repulsion energy = 8.805563108960 Numeric. integr. density = 9.999999899124 Total iterative time = 0.7s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.682609D-01 MO Center= -3.8D-08, -1.4D-01, 1.7D-10, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.688184 1 O s 1 -0.227270 1 O s 2 0.217628 1 O s Vector 3 Occ=2.000000D+00 E=-5.003185D-01 MO Center= 1.7D-08, -1.2D-01, 6.2D-11, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.404244 1 O pz 9 0.342075 1 O pz 10 0.232201 2 H s 12 -0.232201 3 H s 11 0.204995 2 H s 13 -0.204995 3 H s Vector 4 Occ=2.000000D+00 E=-3.135665D-01 MO Center= 3.1D-07, -4.5D-01, 4.0D-10, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.487600 1 O py 6 -0.458328 1 O s 4 0.443811 1 O py Vector 5 Occ=2.000000D+00 E=-2.534716D-01 MO Center= -1.6D-07, -3.6D-01, 3.7D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.624223 1 O px 3 0.529657 1 O px Vector 6 Occ=0.000000D+00 E= 8.634872D-02 MO Center= -7.4D-08, 2.6D-01, 2.2D-09, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.960887 1 O s 11 -0.802013 2 H s 13 -0.802013 3 H s 8 0.454081 1 O py 4 0.259452 1 O py Vector 7 Occ=0.000000D+00 E= 1.797059D-01 MO Center= -2.0D-08, 2.0D-01, -2.2D-09, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.032953 2 H s 13 -1.032953 3 H s 9 -0.739274 1 O pz 5 -0.372187 1 O pz Vector 8 Occ=0.000000D+00 E= 9.383442D-01 MO Center= -7.3D-09, 8.9D-02, -1.7D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.943728 2 H s 12 -0.943728 3 H s 11 -0.804145 2 H s 13 0.804145 3 H s 5 -0.244233 1 O pz 9 -0.241282 1 O pz Vector 9 Occ=0.000000D+00 E= 9.457934D-01 MO Center= 3.2D-08, 2.5D-01, 1.3D-09, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.935591 2 H s 12 0.935591 3 H s 11 -0.587073 2 H s 13 -0.587073 3 H s 4 -0.273444 1 O py 8 -0.153307 1 O py Vector 10 Occ=0.000000D+00 E= 1.441601D+00 MO Center= 1.3D-08, -3.6D-01, 3.7D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024993 1 O px 7 -0.970305 1 O px Vector 11 Occ=0.000000D+00 E= 1.514303D+00 MO Center= 1.3D-07, -4.9D-01, 4.5D-10, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.138683 1 O py 4 -0.997773 1 O py 10 -0.271209 2 H s 12 -0.271209 3 H s 6 0.160261 1 O s Vector 12 Occ=0.000000D+00 E= 1.663861D+00 MO Center= 5.4D-08, -4.3D-01, 5.3D-10, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.463494 1 O pz 5 -1.031935 1 O pz 11 -0.435853 2 H s 13 0.435853 3 H s 10 -0.245678 2 H s 12 0.245678 3 H s Vector 13 Occ=0.000000D+00 E= 2.720632D+00 MO Center= -2.6D-08, -1.9D-01, 8.8D-11, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.915535 1 O s 2 -1.626984 1 O s 8 0.425921 1 O py 11 -0.348827 2 H s 13 -0.348827 3 H s 10 -0.246290 2 H s 12 -0.246290 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.671553 0.000000 0.000000 0.010105 -0.000000 2 H -0.000000 0.410162 1.545376 -0.000000 -0.005053 0.010632 3 H -0.000000 0.410162 -1.545376 -0.000000 -0.005053 -0.010632 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 6 neb: final energy -75.972902318619077 neb: running bead 7 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.617D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223701 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1192981 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9655616750 3.63D-03 2.08D-03 299.6 2 -75.9655631568 1.22D-05 6.91D-06 299.8 Total DFT energy = -75.965563156836 One electron energy = -122.241120114496 Coulomb energy = 44.968048334299 Exchange-Corr. energy = -7.548278718067 Nuclear repulsion energy = 8.855787341428 Numeric. integr. density = 9.999998155576 Total iterative time = 1.1s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.569655D-01 MO Center= -2.9D-08, -1.4D-01, 2.4D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.689201 1 O s 1 -0.228426 1 O s 2 0.218737 1 O s Vector 3 Occ=2.000000D+00 E=-5.172423D-01 MO Center= 1.0D-08, -1.3D-01, -6.0D-11, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.400621 1 O pz 9 0.334423 1 O pz 10 0.234900 2 H s 12 -0.234900 3 H s 11 0.192025 2 H s 13 -0.192025 3 H s Vector 4 Occ=2.000000D+00 E=-2.868923D-01 MO Center= 2.1D-07, -4.4D-01, 2.1D-10, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.520985 1 O py 4 0.459849 1 O py 6 -0.416719 1 O s Vector 5 Occ=2.000000D+00 E=-2.463868D-01 MO Center= -1.2D-07, -3.3D-01, 2.0D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.626544 1 O px 3 0.527202 1 O px Vector 6 Occ=0.000000D+00 E= 8.569506D-02 MO Center= -3.9D-08, 1.9D-01, -8.9D-10, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.004633 1 O s 11 -0.808875 2 H s 13 -0.808875 3 H s 8 0.403003 1 O py 4 0.232017 1 O py Vector 7 Occ=0.000000D+00 E= 1.904623D-01 MO Center= -1.4D-08, 1.6D-01, 9.4D-10, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.044293 2 H s 13 -1.044293 3 H s 9 -0.759743 1 O pz 5 -0.366494 1 O pz Vector 8 Occ=0.000000D+00 E= 8.940643D-01 MO Center= 1.5D-08, 2.1D-01, -1.6D-09, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.931687 2 H s 12 0.931687 3 H s 11 -0.603218 2 H s 13 -0.603218 3 H s 4 -0.191927 1 O py 8 -0.167337 1 O py Vector 9 Occ=0.000000D+00 E= 1.000435D+00 MO Center= -2.7D-09, 2.1D-02, 1.3D-09, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.954514 2 H s 12 -0.954514 3 H s 11 -0.745027 2 H s 13 0.745027 3 H s 5 -0.320944 1 O pz 9 -0.252829 1 O pz Vector 10 Occ=0.000000D+00 E= 1.448533D+00 MO Center= 1.3D-09, -3.3D-01, 2.0D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.026258 1 O px 7 -0.968808 1 O px Vector 11 Occ=0.000000D+00 E= 1.492933D+00 MO Center= 8.2D-08, -4.3D-01, 2.1D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.084244 1 O py 4 1.015920 1 O py 10 0.184824 2 H s 12 0.184824 3 H s 6 -0.169221 1 O s Vector 12 Occ=0.000000D+00 E= 1.714933D+00 MO Center= 3.5D-08, -4.3D-01, 2.2D-10, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.569959 1 O pz 5 -1.022122 1 O pz 11 -0.418292 2 H s 13 0.418292 3 H s 10 -0.343939 2 H s 12 0.343939 3 H s Vector 13 Occ=0.000000D+00 E= 2.710932D+00 MO Center= -1.1D-08, -2.0D-01, 2.0D-10, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.909393 1 O s 2 -1.628703 1 O s 11 -0.369751 2 H s 13 -0.369751 3 H s 8 0.324736 1 O py 10 -0.192090 2 H s 12 -0.192090 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.622987 0.000000 0.000000 0.037496 -0.000000 2 H -0.000000 0.278746 1.639553 -0.000000 -0.018748 0.019992 3 H -0.000000 0.278746 -1.639553 -0.000000 -0.018748 -0.019992 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 7 neb: final energy -75.965563156835856 neb: running bead 8 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.797D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223701 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1192981 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9498946518 2.95D-03 1.87D-03 300.3 2 -75.9498958574 1.26D-05 7.59D-06 300.6 Total DFT energy = -75.949895857424 One electron energy = -122.629374776033 Coulomb energy = 45.223823007841 Exchange-Corr. energy = -7.564404660458 Nuclear repulsion energy = 9.020060571225 Numeric. integr. density = 9.999999997966 Total iterative time = 0.6s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.451278D-01 MO Center= -6.0D-08, -8.5D-02, 1.3D-10, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.686585 1 O s 1 -0.229461 1 O s 2 0.219707 1 O s Vector 3 Occ=2.000000D+00 E=-5.375113D-01 MO Center= 2.1D-08, -9.1D-02, -2.2D-11, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.399072 1 O pz 9 0.327326 1 O pz 10 0.237769 2 H s 12 -0.237769 3 H s 11 0.176670 2 H s 13 -0.176670 3 H s Vector 4 Occ=2.000000D+00 E=-2.568410D-01 MO Center= 6.2D-07, -3.6D-01, 1.3D-10, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.566650 1 O py 4 0.482235 1 O py 6 -0.339391 1 O s Vector 5 Occ=2.000000D+00 E=-2.374449D-01 MO Center= -4.0D-07, -2.4D-01, 1.0D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.630050 1 O px 3 0.523481 1 O px Vector 6 Occ=0.000000D+00 E= 8.695152D-02 MO Center= -9.9D-08, 1.5D-01, -2.7D-10, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.075864 1 O s 11 -0.817736 2 H s 13 -0.817736 3 H s 8 0.315641 1 O py 4 0.182290 1 O py Vector 7 Occ=0.000000D+00 E= 2.060201D-01 MO Center= -3.7D-08, 1.5D-01, 2.3D-10, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.079650 2 H s 13 -1.079650 3 H s 9 -0.783155 1 O pz 5 -0.353811 1 O pz Vector 8 Occ=0.000000D+00 E= 8.404008D-01 MO Center= -1.1D-09, 1.9D-01, -9.0D-10, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.921972 2 H s 12 0.921972 3 H s 11 -0.619706 2 H s 13 -0.619706 3 H s 8 -0.159012 1 O py Vector 9 Occ=0.000000D+00 E= 1.094968D+00 MO Center= -1.5D-09, 1.9D-03, 7.5D-10, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.958693 2 H s 12 -0.958693 3 H s 11 -0.676946 2 H s 13 0.676946 3 H s 5 -0.434771 1 O pz 9 -0.250120 1 O pz Vector 10 Occ=0.000000D+00 E= 1.457880D+00 MO Center= 1.2D-08, -2.4D-01, 1.0D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.028161 1 O px 7 -0.966532 1 O px Vector 11 Occ=0.000000D+00 E= 1.478233D+00 MO Center= 1.8D-07, -3.0D-01, 1.1D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.026782 1 O py 8 -1.027320 1 O py 6 -0.160033 1 O s Vector 12 Occ=0.000000D+00 E= 1.802377D+00 MO Center= 8.5D-08, -3.6D-01, 1.1D-10, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.749716 1 O pz 5 -0.996134 1 O pz 10 -0.495425 2 H s 12 0.495425 3 H s 11 -0.419345 2 H s 13 0.419345 3 H s Vector 13 Occ=0.000000D+00 E= 2.712099D+00 MO Center= -1.7D-08, -1.5D-01, 1.0D-10, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.917343 1 O s 2 -1.630822 1 O s 11 -0.396000 2 H s 13 -0.396000 3 H s 8 0.215851 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.444501 0.000000 0.000000 0.062501 -0.000000 2 H -0.000000 0.210267 1.712248 -0.000000 -0.031250 0.016276 3 H -0.000000 0.210267 -1.712248 -0.000000 -0.031250 -0.016276 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 8 neb: final energy -75.949895857424366 neb: running bead 9 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.915D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223701 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1192981 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9327106529 1.89D-03 1.29D-03 301.5 2 -75.9327112249 8.13D-06 4.78D-06 301.7 Total DFT energy = -75.932711224934 One electron energy = -122.978505189438 Coulomb energy = 45.451783785675 Exchange-Corr. energy = -7.577390564730 Nuclear repulsion energy = 9.171400743559 Numeric. integr. density = 10.000001964614 Total iterative time = 1.1s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.325240D-01 MO Center= -6.8D-08, -4.2D-02, 5.4D-11, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.684471 1 O s 1 -0.230684 1 O s 2 0.220872 1 O s Vector 3 Occ=2.000000D+00 E=-5.520563D-01 MO Center= 4.2D-08, -5.5D-02, 1.2D-10, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.398899 1 O pz 9 0.325357 1 O pz 10 0.237930 2 H s 12 -0.237930 3 H s 11 0.164448 2 H s 13 -0.164448 3 H s Vector 4 Occ=2.000000D+00 E=-2.357090D-01 MO Center= 1.1D-06, -2.4D-01, 1.7D-10, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.608138 1 O py 4 0.503490 1 O py 6 -0.221971 1 O s Vector 5 Occ=2.000000D+00 E=-2.298563D-01 MO Center= -7.0D-07, -1.4D-01, 5.0D-11, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.633143 1 O px 3 0.520184 1 O px Vector 6 Occ=0.000000D+00 E= 8.883631D-02 MO Center= -1.3D-07, 9.7D-02, -2.6D-09, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.139648 1 O s 11 -0.821641 2 H s 13 -0.821641 3 H s 8 0.200853 1 O py 10 -0.167705 2 H s 12 -0.167705 3 H s Vector 7 Occ=0.000000D+00 E= 2.177899D-01 MO Center= -8.5D-08, 1.0D-01, 2.3D-09, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.110413 2 H s 13 -1.110413 3 H s 9 -0.800773 1 O pz 5 -0.341054 1 O pz Vector 8 Occ=0.000000D+00 E= 8.006597D-01 MO Center= -5.1D-07, 1.3D-01, -2.7D-10, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.908925 2 H s 12 0.908925 3 H s 11 -0.638035 2 H s 13 -0.638035 3 H s Vector 9 Occ=0.000000D+00 E= 1.185109D+00 MO Center= 6.5D-10, -2.7D-03, 1.5D-10, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.938732 2 H s 12 -0.938732 3 H s 11 -0.636516 2 H s 13 0.636516 3 H s 5 -0.552528 1 O pz 9 -0.186746 1 O pz Vector 10 Occ=0.000000D+00 E= 1.465980D+00 MO Center= 6.0D-07, -1.4D-01, 5.0D-11, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.029833 1 O px 7 -0.964508 1 O px Vector 11 Occ=0.000000D+00 E= 1.472801D+00 MO Center= 1.4D-07, -1.8D-01, 1.7D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.030229 1 O py 8 -0.986401 1 O py Vector 12 Occ=0.000000D+00 E= 1.915546D+00 MO Center= 2.0D-07, -2.6D-01, -5.8D-11, r^2= 9.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.949513 1 O pz 5 -0.953130 1 O pz 10 -0.667673 2 H s 12 0.667673 3 H s 11 -0.426318 2 H s 13 0.426318 3 H s Vector 13 Occ=0.000000D+00 E= 2.718474D+00 MO Center= 4.7D-08, -9.2D-02, 1.8D-10, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.925040 1 O s 2 -1.631483 1 O s 11 -0.416105 2 H s 13 -0.416105 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.267342 0.000000 0.000000 0.056148 0.000000 2 H -0.000000 0.128328 1.756422 -0.000000 -0.028074 0.006944 3 H -0.000000 0.128328 -1.756422 -0.000000 -0.028074 -0.006944 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 9 neb: final energy -75.932711224933527 neb: running bead 10 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.919D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223701 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1192981 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9218834051 1.01D-03 7.11D-04 302.5 2 -75.9218835650 2.64D-06 1.36D-06 302.7 Total DFT energy = -75.921883564961 One electron energy = -123.168732725815 Coulomb energy = 45.575757596674 Exchange-Corr. energy = -7.583695868031 Nuclear repulsion energy = 9.254787432212 Numeric. integr. density = 10.000000786706 Total iterative time = 0.8s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.237811D-01 MO Center= -5.3D-08, -1.2D-02, -1.6D-10, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.683927 1 O s 1 -0.231676 1 O s 2 0.221871 1 O s Vector 3 Occ=2.000000D+00 E=-5.593089D-01 MO Center= 5.4D-08, -1.9D-02, 3.5D-10, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.399150 1 O pz 9 0.326662 1 O pz 10 0.236634 2 H s 12 -0.236634 3 H s 11 0.157339 2 H s 13 -0.157339 3 H s Vector 4 Occ=2.000000D+00 E=-2.263939D-01 MO Center= 8.3D-07, -8.5D-02, -3.7D-11, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.631936 1 O py 4 0.516394 1 O py Vector 5 Occ=2.000000D+00 E=-2.258389D-01 MO Center= -3.5D-07, -4.8D-02, -5.0D-11, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.634840 1 O px 3 0.518370 1 O px Vector 6 Occ=0.000000D+00 E= 9.045536D-02 MO Center= 1.7D-09, 3.4D-02, -4.5D-11, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.175456 1 O s 11 -0.822047 2 H s 13 -0.822047 3 H s 10 -0.179093 2 H s 12 -0.179093 3 H s Vector 7 Occ=0.000000D+00 E= 2.238416D-01 MO Center= -1.2D-07, 3.8D-02, -4.2D-10, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.126765 2 H s 13 -1.126765 3 H s 9 -0.810454 1 O pz 5 -0.333453 1 O pz Vector 8 Occ=0.000000D+00 E= 7.807558D-01 MO Center= -2.9D-07, 4.8D-02, 4.2D-10, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.900156 2 H s 12 0.900156 3 H s 11 -0.650901 2 H s 13 -0.650901 3 H s Vector 9 Occ=0.000000D+00 E= 1.237666D+00 MO Center= 1.5D-09, -1.0D-03, -1.8D-10, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.911034 2 H s 12 -0.911034 3 H s 5 -0.627081 1 O pz 11 -0.622468 2 H s 13 0.622468 3 H s Vector 10 Occ=0.000000D+00 E= 1.470334D+00 MO Center= 3.7D-07, -4.8D-02, -5.0D-11, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.030747 1 O px 7 -0.963393 1 O px Vector 11 Occ=0.000000D+00 E= 1.471083D+00 MO Center= -1.2D-07, -6.1D-02, -4.9D-11, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.030835 1 O py 8 -0.965844 1 O py Vector 12 Occ=0.000000D+00 E= 2.009412D+00 MO Center= 2.9D-07, -9.5D-02, 4.0D-11, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 2.087179 1 O pz 5 -0.917304 1 O pz 10 -0.787677 2 H s 12 0.787677 3 H s 11 -0.433984 2 H s 13 0.433984 3 H s Vector 13 Occ=0.000000D+00 E= 2.723208D+00 MO Center= 2.1D-07, -3.2D-02, -1.0D-10, r^2= 8.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.929137 1 O s 2 -1.631540 1 O s 11 -0.426816 2 H s 13 -0.426816 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.089880 -0.000000 -0.000000 0.022052 -0.000000 2 H -0.000000 0.043420 1.778023 0.000000 -0.011026 -0.000056 3 H -0.000000 0.043420 -1.778023 0.000000 -0.011026 0.000056 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 10 neb: final energy -75.921883564960694 neb: running bead 11 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.913D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223701 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1192981 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9218168265 7.64D-04 5.20D-04 303.2 2 -75.9218169139 2.04D-06 9.92D-07 303.5 Total DFT energy = -75.921816913919 One electron energy = -123.169962037672 Coulomb energy = 45.576531992554 Exchange-Corr. energy = -7.583735895337 Nuclear repulsion energy = 9.255349026537 Numeric. integr. density = 10.000000816760 Total iterative time = 0.6s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.237284D-01 MO Center= -5.2D-08, 1.2D-02, 1.3D-11, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.683924 1 O s 1 -0.231683 1 O s 2 0.221879 1 O s Vector 3 Occ=2.000000D+00 E=-5.593546D-01 MO Center= 5.3D-08, 1.8D-02, 1.0D-10, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.399154 1 O pz 9 0.326674 1 O pz 10 0.236624 2 H s 12 -0.236624 3 H s 11 0.157293 2 H s 13 -0.157293 3 H s Vector 4 Occ=2.000000D+00 E=-2.263465D-01 MO Center= 8.3D-07, 8.3D-02, -1.7D-12, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.632077 1 O py 4 0.516472 1 O py Vector 5 Occ=2.000000D+00 E=-2.258174D-01 MO Center= -3.5D-07, 4.6D-02, 7.4D-13, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.634850 1 O px 3 0.518360 1 O px Vector 6 Occ=0.000000D+00 E= 9.047062D-02 MO Center= 1.7D-09, -3.4D-02, -3.7D-10, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.175679 1 O s 11 -0.822052 2 H s 13 -0.822052 3 H s 10 -0.179157 2 H s 12 -0.179157 3 H s Vector 7 Occ=0.000000D+00 E= 2.238783D-01 MO Center= -1.2D-07, -3.7D-02, 2.5D-10, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.126870 2 H s 13 -1.126870 3 H s 9 -0.810512 1 O pz 5 -0.333404 1 O pz Vector 8 Occ=0.000000D+00 E= 7.806441D-01 MO Center= -2.9D-07, -4.7D-02, -7.8D-11, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.900103 2 H s 12 0.900103 3 H s 11 -0.650975 2 H s 13 -0.650975 3 H s Vector 9 Occ=0.000000D+00 E= 1.237993D+00 MO Center= 1.5D-09, 1.0D-03, 9.1D-11, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.910826 2 H s 12 -0.910826 3 H s 5 -0.627548 1 O pz 11 -0.622398 2 H s 13 0.622398 3 H s Vector 10 Occ=0.000000D+00 E= 1.470358D+00 MO Center= 3.6D-07, 4.6D-02, 7.4D-13, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.030752 1 O px 7 -0.963386 1 O px Vector 11 Occ=0.000000D+00 E= 1.471074D+00 MO Center= -1.2D-07, 6.0D-02, -1.2D-12, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.030837 1 O py 8 -0.965726 1 O py Vector 12 Occ=0.000000D+00 E= 2.010067D+00 MO Center= 2.8D-07, 9.3D-02, -1.4D-11, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 2.088090 1 O pz 5 -0.917057 1 O pz 10 -0.788460 2 H s 12 0.788460 3 H s 11 -0.434056 2 H s 13 0.434056 3 H s Vector 13 Occ=0.000000D+00 E= 2.723241D+00 MO Center= 2.1D-07, 3.1D-02, 1.1D-11, r^2= 8.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.929172 1 O s 2 -1.631542 1 O s 11 -0.426884 2 H s 13 -0.426884 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 0.087776 0.000000 -0.000000 -0.021565 0.000000 2 H -0.000000 -0.042467 1.778134 0.000000 0.010782 -0.000110 3 H -0.000000 -0.042467 -1.778134 0.000000 0.010782 0.000110 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 11 neb: final energy -75.921816913918605 neb: running bead 12 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.858D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223701 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1192981 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9325079131 1.87D-03 1.19D-03 304.0 2 -75.9325084465 7.60D-06 4.44D-06 304.2 Total DFT energy = -75.932508446499 One electron energy = -122.984028316906 Coulomb energy = 45.455042104348 Exchange-Corr. energy = -7.577596530116 Nuclear repulsion energy = 9.174074296175 Numeric. integr. density = 10.000001960406 Total iterative time = 0.6s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.324122D-01 MO Center= -1.0D-07, 4.1D-02, -3.4D-11, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.684431 1 O s 1 -0.230700 1 O s 2 0.220889 1 O s Vector 3 Occ=2.000000D+00 E=-5.522576D-01 MO Center= 3.0D-08, 5.4D-02, 2.0D-12, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.398924 1 O pz 9 0.325340 1 O pz 10 0.237934 2 H s 12 -0.237934 3 H s 11 0.164280 2 H s 13 -0.164280 3 H s Vector 4 Occ=2.000000D+00 E=-2.355241D-01 MO Center= 1.2D-06, 2.4D-01, -7.1D-11, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.608607 1 O py 4 0.503738 1 O py 6 0.220129 1 O s Vector 5 Occ=2.000000D+00 E=-2.297922D-01 MO Center= -8.6D-07, 1.4D-01, -4.6D-11, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.633178 1 O px 3 0.520147 1 O px Vector 6 Occ=0.000000D+00 E= 8.892142D-02 MO Center= -1.4D-07, -9.7D-02, 9.4D-11, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.140529 1 O s 11 -0.821760 2 H s 13 -0.821760 3 H s 8 -0.199135 1 O py 10 -0.167885 2 H s 12 -0.167885 3 H s Vector 7 Occ=0.000000D+00 E= 2.179388D-01 MO Center= -6.1D-08, -1.0D-01, -5.9D-11, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.110885 2 H s 13 -1.110885 3 H s 9 -0.800966 1 O pz 5 -0.340875 1 O pz Vector 8 Occ=0.000000D+00 E= 8.002850D-01 MO Center= -3.1D-08, -1.3D-01, 1.0D-10, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.908798 2 H s 12 0.908798 3 H s 11 -0.638131 2 H s 13 -0.638131 3 H s Vector 9 Occ=0.000000D+00 E= 1.186313D+00 MO Center= 4.9D-10, 2.7D-03, -4.2D-11, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.938385 2 H s 12 -0.938385 3 H s 11 -0.636081 2 H s 13 0.636081 3 H s 5 -0.554030 1 O pz 9 -0.185795 1 O pz Vector 10 Occ=0.000000D+00 E= 1.466058D+00 MO Center= 1.2D-08, 1.4D-01, -4.6D-11, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.029852 1 O px 7 -0.964486 1 O px Vector 11 Occ=0.000000D+00 E= 1.472751D+00 MO Center= 2.7D-07, 1.8D-01, -5.7D-11, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.030249 1 O py 8 -0.985985 1 O py Vector 12 Occ=0.000000D+00 E= 1.917069D+00 MO Center= 1.4D-07, 2.5D-01, -6.8D-11, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.952276 1 O pz 5 -0.952459 1 O pz 10 -0.669943 2 H s 12 0.669943 3 H s 11 -0.426597 2 H s 13 0.426597 3 H s Vector 13 Occ=0.000000D+00 E= 2.718614D+00 MO Center= -1.2D-08, 9.1D-02, -3.9D-11, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.925295 1 O s 2 -1.631515 1 O s 11 -0.416396 2 H s 13 -0.416396 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 0.264845 -0.000000 0.000000 -0.055874 0.000000 2 H -0.000000 -0.127262 1.756658 -0.000000 0.027937 0.006710 3 H -0.000000 -0.127262 -1.756658 -0.000000 0.027937 -0.006710 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 12 neb: final energy -75.932508446499227 neb: running bead 13 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.765D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223701 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1192981 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9495531494 2.15D-03 1.45D-03 304.5 2 -75.9495537841 9.34D-06 5.90D-06 304.7 Total DFT energy = -75.949553784079 One electron energy = -122.635707098143 Coulomb energy = 45.228183751498 Exchange-Corr. energy = -7.564648977819 Nuclear repulsion energy = 9.022618540385 Numeric. integr. density = 9.999999934897 Total iterative time = 0.3s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.448575D-01 MO Center= -5.3D-08, 8.4D-02, -1.8D-09, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.686549 1 O s 1 -0.229484 1 O s 2 0.219727 1 O s Vector 3 Occ=2.000000D+00 E=-5.378185D-01 MO Center= 1.8D-08, 9.0D-02, 2.4D-09, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.399045 1 O pz 9 0.327253 1 O pz 10 0.237785 2 H s 12 -0.237785 3 H s 11 0.176423 2 H s 13 -0.176423 3 H s Vector 4 Occ=2.000000D+00 E=-2.563261D-01 MO Center= 5.4D-07, 3.6D-01, -3.6D-10, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.567518 1 O py 4 0.482667 1 O py 6 0.337538 1 O s Vector 5 Occ=2.000000D+00 E=-2.372707D-01 MO Center= -3.5D-07, 2.3D-01, -7.0D-11, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.630115 1 O px 3 0.523411 1 O px Vector 6 Occ=0.000000D+00 E= 8.694479D-02 MO Center= -8.5D-08, -1.5D-01, -5.0D-09, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.077100 1 O s 11 -0.817791 2 H s 13 -0.817791 3 H s 8 -0.313711 1 O py 4 -0.181194 1 O py Vector 7 Occ=0.000000D+00 E= 2.062673D-01 MO Center= -3.1D-08, -1.5D-01, 4.8D-09, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.080221 2 H s 13 -1.080221 3 H s 9 -0.783544 1 O pz 5 -0.353571 1 O pz Vector 8 Occ=0.000000D+00 E= 8.394461D-01 MO Center= 1.1D-08, -1.9D-01, 1.7D-09, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.921698 2 H s 12 0.921698 3 H s 11 -0.620146 2 H s 13 -0.620146 3 H s 8 0.158357 1 O py Vector 9 Occ=0.000000D+00 E= 1.096750D+00 MO Center= -1.2D-09, -1.8D-03, -1.7D-09, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.958499 2 H s 12 -0.958499 3 H s 11 -0.675968 2 H s 13 0.675968 3 H s 5 -0.437084 1 O pz 9 -0.249270 1 O pz Vector 10 Occ=0.000000D+00 E= 1.458060D+00 MO Center= -5.6D-09, 2.3D-01, -7.0D-11, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.028196 1 O px 7 -0.966490 1 O px Vector 11 Occ=0.000000D+00 E= 1.478071D+00 MO Center= 1.6D-07, 3.0D-01, -5.4D-11, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.026899 1 O py 8 -1.026361 1 O py 6 0.159466 1 O s Vector 12 Occ=0.000000D+00 E= 1.804383D+00 MO Center= 7.3D-08, 3.6D-01, -1.1D-10, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.753413 1 O pz 5 -0.995451 1 O pz 10 -0.498674 2 H s 12 0.498674 3 H s 11 -0.419316 2 H s 13 0.419316 3 H s Vector 13 Occ=0.000000D+00 E= 2.712155D+00 MO Center= -1.6D-08, 1.5D-01, -9.9D-11, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.917385 1 O s 2 -1.630824 1 O s 11 -0.396403 2 H s 13 -0.396403 3 H s 8 -0.213888 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 0.441096 -0.000000 0.000000 -0.062667 0.000000 2 H -0.000000 -0.208840 1.713467 -0.000000 0.031334 0.016187 3 H -0.000000 -0.208840 -1.713467 -0.000000 0.031334 -0.016187 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 13 neb: final energy -75.949553784079342 neb: running bead 14 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.558D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223701 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1192981 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9651617864 2.77D-03 1.56D-03 305.2 2 -75.9651626554 9.29D-06 5.40D-06 305.5 Total DFT energy = -75.965162655414 One electron energy = -122.248975363513 Coulomb energy = 44.973892982588 Exchange-Corr. energy = -7.548621569618 Nuclear repulsion energy = 8.858541295130 Numeric. integr. density = 9.999998339106 Total iterative time = 0.6s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.565377D-01 MO Center= 2.4D-08, 1.4D-01, -1.0D-08, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.689193 1 O s 1 -0.228464 1 O s 2 0.218773 1 O s Vector 3 Occ=2.000000D+00 E=-5.178496D-01 MO Center= -7.2D-09, 1.3D-01, 4.9D-09, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.400512 1 O pz 9 0.334177 1 O pz 10 0.234983 2 H s 12 -0.234983 3 H s 11 0.191565 2 H s 13 -0.191565 3 H s Vector 4 Occ=2.000000D+00 E=-2.858850D-01 MO Center= -1.5D-07, 4.4D-01, -3.1D-09, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.522326 1 O py 4 0.460495 1 O py 6 0.414850 1 O s Vector 5 Occ=2.000000D+00 E=-2.460999D-01 MO Center= 7.7D-08, 3.3D-01, -4.6D-09, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.626642 1 O px 3 0.527098 1 O px Vector 6 Occ=0.000000D+00 E= 8.564429D-02 MO Center= 2.6D-08, -1.8D-01, 4.3D-08, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.006427 1 O s 11 -0.809054 2 H s 13 -0.809054 3 H s 8 -0.400754 1 O py 4 -0.230792 1 O py Vector 7 Occ=0.000000D+00 E= 1.908936D-01 MO Center= 1.0D-08, -1.6D-01, -5.2D-08, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.044977 2 H s 13 -1.044977 3 H s 9 -0.760498 1 O pz 5 -0.366209 1 O pz Vector 8 Occ=0.000000D+00 E= 8.921407D-01 MO Center= -8.1D-09, -2.1D-01, 7.9D-08, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.931403 2 H s 12 0.931402 3 H s 11 -0.603910 2 H s 13 -0.603910 3 H s 4 0.189074 1 O py 8 0.167414 1 O py Vector 9 Occ=0.000000D+00 E= 1.003014D+00 MO Center= 1.9D-09, -2.0D-02, -6.5D-08, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.954776 2 H s 12 -0.954776 3 H s 11 -0.742898 2 H s 13 0.742898 3 H s 5 -0.324174 1 O pz 9 -0.252886 1 O pz Vector 10 Occ=0.000000D+00 E= 1.448817D+00 MO Center= 1.0D-09, 3.3D-01, -4.6D-09, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.026311 1 O px 7 -0.968745 1 O px Vector 11 Occ=0.000000D+00 E= 1.492303D+00 MO Center= -5.9D-08, 4.3D-01, -3.0D-09, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.082272 1 O py 4 1.016421 1 O py 10 -0.181841 2 H s 12 -0.181841 3 H s 6 0.169254 1 O s Vector 12 Occ=0.000000D+00 E= 1.717261D+00 MO Center= -2.5D-08, 4.3D-01, -3.5D-09, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.574619 1 O pz 5 -1.021577 1 O pz 11 -0.417811 2 H s 13 0.417811 3 H s 10 -0.348159 2 H s 12 0.348159 3 H s Vector 13 Occ=0.000000D+00 E= 2.710704D+00 MO Center= 6.6D-09, 2.0D-01, -7.1D-09, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.909239 1 O s 2 -1.628737 1 O s 11 -0.370497 2 H s 13 -0.370497 3 H s 8 -0.321063 1 O py 10 -0.190233 2 H s 12 -0.190233 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -0.000000 0.618916 -0.000000 0.000000 -0.038462 -0.000000 2 H 0.000000 -0.275581 1.642681 -0.000000 0.019231 0.020186 3 H 0.000000 -0.275581 -1.642681 -0.000000 0.019231 -0.020186 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 14 neb: final energy -75.965162655413508 neb: running bead 15 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.565D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223701 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1192981 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9726408528 2.54D-03 1.57D-03 306.2 2 -75.9726414227 6.86D-06 4.39D-06 306.4 Total DFT energy = -75.972641422683 One electron energy = -122.097247864169 Coulomb energy = 44.852056815011 Exchange-Corr. energy = -7.541587845250 Nuclear repulsion energy = 8.814137471725 Numeric. integr. density = 9.999999592451 Total iterative time = 0.8s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.677865D-01 MO Center= -2.2D-08, 1.4D-01, -3.8D-11, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.688138 1 O s 1 -0.227332 1 O s 2 0.217687 1 O s Vector 3 Occ=2.000000D+00 E=-5.017651D-01 MO Center= 7.7D-09, 1.2D-01, -1.6D-10, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.404054 1 O pz 9 0.341365 1 O pz 10 0.232558 2 H s 12 -0.232558 3 H s 11 0.203884 2 H s 13 -0.203884 3 H s Vector 4 Occ=2.000000D+00 E=-3.117969D-01 MO Center= 1.3D-07, 4.5D-01, 5.1D-11, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.489809 1 O py 6 0.455988 1 O s 4 0.444897 1 O py Vector 5 Occ=2.000000D+00 E=-2.530605D-01 MO Center= -6.2D-08, 3.5D-01, 1.6D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.624387 1 O px 3 0.529484 1 O px Vector 6 Occ=0.000000D+00 E= 8.664602D-02 MO Center= -2.5D-08, -2.6D-01, 2.3D-09, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.964776 1 O s 11 -0.803194 2 H s 13 -0.803194 3 H s 8 -0.450915 1 O py 4 -0.257606 1 O py Vector 7 Occ=0.000000D+00 E= 1.806797D-01 MO Center= -9.1D-09, -2.0D-01, -2.3D-09, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.034481 2 H s 13 -1.034481 3 H s 9 -0.740864 1 O pz 5 -0.371747 1 O pz Vector 8 Occ=0.000000D+00 E= 9.424299D-01 MO Center= -3.1D-09, -8.5D-02, 5.1D-07, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.944960 2 H s 12 -0.944960 3 H s 11 -0.799134 2 H s 13 0.799134 3 H s 5 -0.248715 1 O pz 9 -0.244597 1 O pz Vector 9 Occ=0.000000D+00 E= 9.430502D-01 MO Center= 1.3D-08, -2.5D-01, -5.1D-07, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.936012 2 H s 12 0.936013 3 H s 11 -0.587201 2 H s 13 -0.587201 3 H s 4 0.267841 1 O py 8 0.156044 1 O py Vector 10 Occ=0.000000D+00 E= 1.442031D+00 MO Center= 1.8D-09, 3.5D-01, 1.6D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.025082 1 O px 7 -0.970200 1 O px Vector 11 Occ=0.000000D+00 E= 1.512476D+00 MO Center= 5.9D-08, 4.9D-01, 4.0D-10, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.135247 1 O py 4 -0.999286 1 O py 10 0.265063 2 H s 12 0.265063 3 H s 6 -0.162190 1 O s Vector 12 Occ=0.000000D+00 E= 1.666591D+00 MO Center= 2.4D-08, 4.3D-01, 2.0D-10, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.470224 1 O pz 5 -1.031582 1 O pz 11 -0.435686 2 H s 13 0.435686 3 H s 10 -0.250962 2 H s 12 0.250962 3 H s Vector 13 Occ=0.000000D+00 E= 2.720290D+00 MO Center= -9.8D-09, 1.8D-01, -4.0D-11, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.916430 1 O s 2 -1.627412 1 O s 8 -0.419348 1 O py 11 -0.350771 2 H s 13 -0.350771 3 H s 10 -0.242657 2 H s 12 -0.242657 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 0.664329 0.000000 -0.000000 -0.012509 -0.000000 2 H -0.000000 -0.405310 1.551122 0.000000 0.006255 0.010998 3 H -0.000000 -0.405310 -1.551122 0.000000 0.006255 -0.010998 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 15 neb: final energy -75.972641422683211 neb: running bead 16 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.583D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223701 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1192981 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9739585491 1.36D-04 6.79D-05 306.9 Total DFT energy = -75.973958549062 One electron energy = -122.090203649114 Coulomb energy = 44.826024980216 Exchange-Corr. energy = -7.540780065531 Nuclear repulsion energy = 8.831000185367 Numeric. integr. density = 10.000001647027 Total iterative time = 0.3s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.752350D-01 MO Center= -1.4D-09, 9.4D-02, 3.3D-10, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.685630 1 O s 1 -0.226425 1 O s 2 0.216829 1 O s Vector 3 Occ=2.000000D+00 E=-4.931750D-01 MO Center= 8.7D-09, 7.5D-02, 4.7D-10, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.406949 1 O pz 9 0.345742 1 O pz 10 0.231296 2 H s 12 -0.231296 3 H s 11 0.210875 2 H s 13 -0.210875 3 H s Vector 4 Occ=2.000000D+00 E=-3.258313D-01 MO Center= 4.0D-08, 4.1D-01, 9.2D-10, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.474999 1 O s 8 0.473537 1 O py 4 0.437201 1 O py Vector 5 Occ=2.000000D+00 E=-2.565827D-01 MO Center= 1.3D-08, 3.2D-01, 6.5D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623463 1 O px 3 0.530460 1 O px Vector 6 Occ=0.000000D+00 E= 8.726374D-02 MO Center= 1.0D-08, -3.4D-01, -8.0D-11, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.948358 1 O s 11 -0.800001 2 H s 13 -0.800001 3 H s 8 -0.472313 1 O py 4 -0.268326 1 O py Vector 7 Occ=0.000000D+00 E= 1.769580D-01 MO Center= -9.4D-09, -2.6D-01, -1.1D-09, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.039807 2 H s 13 -1.039807 3 H s 9 -0.730604 1 O pz 5 -0.372744 1 O pz Vector 8 Occ=0.000000D+00 E= 9.151121D-01 MO Center= -4.0D-09, -1.6D-01, -8.8D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.938481 2 H s 12 -0.938481 3 H s 11 -0.828677 2 H s 13 0.828677 3 H s 9 -0.240838 1 O pz 5 -0.213596 1 O pz Vector 9 Occ=0.000000D+00 E= 9.728105D-01 MO Center= -1.2D-08, -3.1D-01, 8.6D-09, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.936851 2 H s 12 0.936851 3 H s 11 -0.577310 2 H s 13 -0.577310 3 H s 4 0.315269 1 O py Vector 10 Occ=0.000000D+00 E= 1.438801D+00 MO Center= 5.5D-09, 3.2D-01, 6.5D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024577 1 O px 7 -0.970794 1 O px Vector 11 Occ=0.000000D+00 E= 1.526546D+00 MO Center= 1.3D-08, 4.8D-01, 6.6D-10, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.166720 1 O py 4 -0.985674 1 O py 10 0.315575 2 H s 12 0.315575 3 H s 6 -0.156625 1 O s Vector 12 Occ=0.000000D+00 E= 1.645820D+00 MO Center= 2.5D-08, 3.9D-01, 9.4D-10, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.426468 1 O pz 5 -1.034470 1 O pz 11 -0.453542 2 H s 13 0.453542 3 H s 10 -0.205405 2 H s 12 0.205405 3 H s Vector 13 Occ=0.000000D+00 E= 2.729612D+00 MO Center= 3.0D-08, 1.3D-01, 3.6D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.926681 1 O s 2 -1.626802 1 O s 8 -0.477700 1 O py 11 -0.340463 2 H s 13 -0.340463 3 H s 10 -0.276128 2 H s 12 -0.276128 3 H s 4 0.154147 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 0.603783 0.000000 -0.000000 -0.000837 -0.000000 2 H -0.000000 -0.550195 1.488516 0.000000 0.000419 0.000872 3 H -0.000000 -0.550195 -1.488516 0.000000 0.000419 -0.000872 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 16 neb: final energy -75.973958549062175 neb: running bead 17 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.651D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223701 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1192981 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9739651200 1.53D-04 8.58D-05 307.5 Total DFT energy = -75.973965119958 One electron energy = -122.089568714909 Coulomb energy = 44.824468048007 Exchange-Corr. energy = -7.540711800475 Nuclear repulsion energy = 8.831847347418 Numeric. integr. density = 10.000001583443 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.756501D-01 MO Center= 7.3D-09, 2.5D-02, 5.5D-10, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.685476 1 O s 1 -0.226371 1 O s 2 0.216778 1 O s Vector 3 Occ=2.000000D+00 E=-4.926597D-01 MO Center= 1.2D-08, 6.2D-03, 5.2D-11, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.407117 1 O pz 9 0.346034 1 O pz 10 0.231198 2 H s 12 -0.231198 3 H s 11 0.211298 2 H s 13 -0.211298 3 H s Vector 4 Occ=2.000000D+00 E=-3.266213D-01 MO Center= 5.0D-08, 3.4D-01, 7.4D-10, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.476037 1 O s 8 0.472630 1 O py 4 0.436756 1 O py Vector 5 Occ=2.000000D+00 E=-2.567756D-01 MO Center= 1.9D-08, 2.5D-01, 7.0D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623412 1 O px 3 0.530514 1 O px Vector 6 Occ=0.000000D+00 E= 8.724968D-02 MO Center= -4.0D-09, -4.1D-01, -1.3D-09, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.947370 1 O s 11 -0.799726 2 H s 13 -0.799726 3 H s 8 -0.473452 1 O py 4 -0.268913 1 O py Vector 7 Occ=0.000000D+00 E= 1.767451D-01 MO Center= -1.3D-08, -3.3D-01, 1.0D-09, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.040191 2 H s 13 -1.040191 3 H s 9 -0.730004 1 O pz 5 -0.372781 1 O pz Vector 8 Occ=0.000000D+00 E= 9.136559D-01 MO Center= -5.5D-09, -2.3D-01, -3.6D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.938064 2 H s 12 -0.938064 3 H s 11 -0.830454 2 H s 13 0.830454 3 H s 9 -0.240362 1 O pz 5 -0.211763 1 O pz Vector 9 Occ=0.000000D+00 E= 9.743816D-01 MO Center= -1.1D-09, -3.8D-01, 2.8D-09, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.936792 2 H s 12 0.936792 3 H s 11 -0.576860 2 H s 13 -0.576860 3 H s 4 0.317969 1 O py Vector 10 Occ=0.000000D+00 E= 1.438623D+00 MO Center= 2.2D-09, 2.5D-01, 7.0D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024550 1 O px 7 -0.970827 1 O px Vector 11 Occ=0.000000D+00 E= 1.527406D+00 MO Center= 3.4D-08, 4.1D-01, 7.6D-10, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.168484 1 O py 4 -0.984822 1 O py 10 0.318486 2 H s 12 0.318486 3 H s 6 -0.156175 1 O s Vector 12 Occ=0.000000D+00 E= 1.644789D+00 MO Center= 3.5D-08, 3.2D-01, 8.9D-10, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.424173 1 O pz 5 -1.034584 1 O pz 11 -0.454525 2 H s 13 0.454525 3 H s 10 -0.203064 2 H s 12 0.203064 3 H s Vector 13 Occ=0.000000D+00 E= 2.730125D+00 MO Center= 2.5D-08, 6.5D-02, 4.8D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.927175 1 O s 2 -1.626729 1 O s 8 -0.481008 1 O py 11 -0.339822 2 H s 13 -0.339822 3 H s 10 -0.278060 2 H s 12 -0.278060 3 H s 4 0.155238 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 0.474920 0.000000 -0.000000 -0.000201 -0.000000 2 H -0.000000 -0.683673 1.484918 0.000000 0.000100 0.000264 3 H -0.000000 -0.683673 -1.484918 0.000000 0.000100 -0.000264 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 17 neb: final energy -75.973965119958166 neb: running bead 18 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.573D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223701 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1192981 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9739647252 1.78D-04 1.13D-04 307.8 Total DFT energy = -75.973964725159 One electron energy = -122.090671847210 Coulomb energy = 44.823876133566 Exchange-Corr. energy = -7.540732431700 Nuclear repulsion energy = 8.833563420185 Numeric. integr. density = 10.000001515103 Total iterative time = 0.2s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.760710D-01 MO Center= -2.4D-09, -4.4D-02, 5.0D-10, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.685316 1 O s 1 -0.226320 1 O s 2 0.216731 1 O s Vector 3 Occ=2.000000D+00 E=-4.922331D-01 MO Center= 8.1D-09, -6.3D-02, 1.3D-10, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.407277 1 O pz 9 0.346266 1 O pz 10 0.231117 2 H s 12 -0.231117 3 H s 11 0.211692 2 H s 13 -0.211692 3 H s Vector 4 Occ=2.000000D+00 E=-3.273379D-01 MO Center= 3.9D-08, 2.7D-01, 8.0D-10, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.477016 1 O s 8 0.471778 1 O py 4 0.436374 1 O py Vector 5 Occ=2.000000D+00 E=-2.569605D-01 MO Center= 1.1D-08, 1.8D-01, 7.2D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623367 1 O px 3 0.530562 1 O px Vector 6 Occ=0.000000D+00 E= 8.727123D-02 MO Center= 1.1D-08, -4.8D-01, -1.2D-09, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.946624 1 O s 11 -0.799549 2 H s 13 -0.799549 3 H s 8 -0.474446 1 O py 4 -0.269407 1 O py Vector 7 Occ=0.000000D+00 E= 1.766014D-01 MO Center= -8.6D-09, -4.0D-01, 7.5D-10, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.040726 2 H s 13 -1.040726 3 H s 9 -0.729505 1 O pz 5 -0.372799 1 O pz Vector 8 Occ=0.000000D+00 E= 9.123993D-01 MO Center= -3.7D-09, -3.0D-01, -2.9D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.937730 2 H s 12 -0.937730 3 H s 11 -0.831923 2 H s 13 0.831923 3 H s 9 -0.240191 1 O pz 5 -0.210108 1 O pz Vector 9 Occ=0.000000D+00 E= 9.758940D-01 MO Center= -1.6D-08, -4.5D-01, 2.1D-09, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.936786 2 H s 12 0.936786 3 H s 11 -0.576362 2 H s 13 -0.576362 3 H s 4 0.320446 1 O py Vector 10 Occ=0.000000D+00 E= 1.438458D+00 MO Center= 8.7D-09, 1.8D-01, 7.2D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024525 1 O px 7 -0.970856 1 O px Vector 11 Occ=0.000000D+00 E= 1.528152D+00 MO Center= 8.8D-09, 3.4D-01, 8.2D-10, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.170133 1 O py 4 -0.984031 1 O py 10 0.321114 2 H s 12 0.321114 3 H s 6 -0.155893 1 O s Vector 12 Occ=0.000000D+00 E= 1.643865D+00 MO Center= 2.3D-08, 2.5D-01, 9.0D-10, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.422203 1 O pz 5 -1.034692 1 O pz 11 -0.455593 2 H s 13 0.455593 3 H s 10 -0.200910 2 H s 12 0.200910 3 H s Vector 13 Occ=0.000000D+00 E= 2.730651D+00 MO Center= 3.0D-08, -4.0D-03, 4.7D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.927824 1 O s 2 -1.626699 1 O s 8 -0.484049 1 O py 11 -0.339310 2 H s 13 -0.339310 3 H s 10 -0.279842 2 H s 12 -0.279842 3 H s 4 0.156194 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 0.346142 0.000000 -0.000000 0.000244 -0.000000 2 H -0.000000 -0.816452 1.481521 0.000000 -0.000122 -0.000351 3 H -0.000000 -0.816452 -1.481521 0.000000 -0.000122 0.000351 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 18 neb: final energy -75.973964725158680 neb: running bead 19 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.567D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223701 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1192981 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9739574715 6.07D-04 3.58D-04 308.2 2 -75.9739575080 1.88D-05 9.03D-06 308.4 Total DFT energy = -75.973957508024 One electron energy = -122.090349989037 Coulomb energy = 44.822565502772 Exchange-Corr. energy = -7.540681752025 Nuclear repulsion energy = 8.834508730267 Numeric. integr. density = 10.000001433105 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.764738D-01 MO Center= -2.0D-08, -1.1D-01, -2.4D-10, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.685146 1 O s 1 -0.226264 1 O s 2 0.216679 1 O s Vector 3 Occ=2.000000D+00 E=-4.917221D-01 MO Center= 7.7D-09, -1.3D-01, 3.1D-10, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.407450 1 O pz 9 0.346540 1 O pz 10 0.231033 2 H s 12 -0.231033 3 H s 11 0.212107 2 H s 13 -0.212107 3 H s Vector 4 Occ=2.000000D+00 E=-3.281007D-01 MO Center= 1.2D-07, 2.1D-01, 3.0D-10, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.477996 1 O s 8 0.470915 1 O py 4 0.435955 1 O py Vector 5 Occ=2.000000D+00 E=-2.571393D-01 MO Center= -5.4D-08, 1.2D-01, 1.3D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623321 1 O px 3 0.530610 1 O px Vector 6 Occ=0.000000D+00 E= 8.725576D-02 MO Center= -2.3D-08, -5.5D-01, 1.5D-09, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.945698 1 O s 11 -0.799280 2 H s 13 -0.799280 3 H s 8 -0.475524 1 O py 4 -0.269954 1 O py Vector 7 Occ=0.000000D+00 E= 1.764034D-01 MO Center= -8.2D-09, -4.7D-01, -2.2D-09, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.041150 2 H s 13 -1.041150 3 H s 9 -0.728923 1 O pz 5 -0.372827 1 O pz Vector 8 Occ=0.000000D+00 E= 9.110014D-01 MO Center= -3.6D-09, -3.7D-01, 4.4D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.937318 2 H s 12 -0.937318 3 H s 11 -0.833662 2 H s 13 0.833662 3 H s 9 -0.239726 1 O pz 5 -0.208346 1 O pz Vector 9 Occ=0.000000D+00 E= 9.774227D-01 MO Center= 1.6D-08, -5.2D-01, -4.1D-09, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.936720 2 H s 12 0.936720 3 H s 11 -0.575923 2 H s 13 -0.575923 3 H s 4 0.323082 1 O py Vector 10 Occ=0.000000D+00 E= 1.438294D+00 MO Center= 2.2D-09, 1.2D-01, 1.3D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024500 1 O px 7 -0.970885 1 O px Vector 11 Occ=0.000000D+00 E= 1.529012D+00 MO Center= 5.7D-08, 2.8D-01, 4.7D-10, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.171863 1 O py 4 -0.983182 1 O py 10 0.323967 2 H s 12 0.323967 3 H s 6 -0.155452 1 O s Vector 12 Occ=0.000000D+00 E= 1.642889D+00 MO Center= 2.2D-08, 1.8D-01, 6.7D-11, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.420002 1 O pz 5 -1.034795 1 O pz 11 -0.456575 2 H s 13 0.456575 3 H s 10 -0.198651 2 H s 12 0.198651 3 H s Vector 13 Occ=0.000000D+00 E= 2.731168D+00 MO Center= -1.1D-08, -7.3D-02, -7.4D-11, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.928317 1 O s 2 -1.626626 1 O s 8 -0.487293 1 O py 11 -0.338681 2 H s 13 -0.338681 3 H s 10 -0.281742 2 H s 12 -0.281742 3 H s 4 0.157254 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 0.217405 0.000000 -0.000000 0.000881 -0.000000 2 H -0.000000 -0.949658 1.477965 0.000000 -0.000441 -0.000957 3 H -0.000000 -0.949658 -1.477965 0.000000 -0.000441 0.000957 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 19 neb: final energy -75.973957508023588 neb: sum0,sum0_old= 7.5701399955203452E-004 8.8059865174397217E-004 1 T 0.50000000000000000 neb: Path Energy # 7 ---------------------------- neb: 1 -75.970000166349976 neb: 2 -75.973956041004570 neb: 3 -75.973963960234443 neb: 4 -75.973965523159464 neb: 5 -75.973960946143393 neb: 6 -75.972902318619077 neb: 7 -75.965563156835856 neb: 8 -75.949895857424366 neb: 9 -75.932711224933527 neb: 10 -75.921883564960694 neb: 11 -75.921816913918605 neb: 12 -75.932508446499227 neb: 13 -75.949553784079342 neb: 14 -75.965162655413508 neb: 15 -75.972641422683211 neb: 16 -75.973958549062175 neb: 17 -75.973965119958166 neb: 18 -75.973964725158680 neb: 19 -75.973957508023588 neb: 20 -75.970000163960066 XYZ FILE for bead_list:bead_list ------------------------------------------ 3 energy= -75.970000166349976 O 0.000000 -0.022939 0.000000 H 0.000000 0.550469 0.754065 H 0.000000 0.550469 -0.754065 3 energy= -75.973956041004570 O 0.000000 -0.114081 0.000000 H -0.000000 0.503364 0.781709 H -0.000000 0.503364 -0.781709 3 energy= -75.973963960234443 O 0.000000 -0.181887 0.000000 H -0.000000 0.433727 0.783648 H -0.000000 0.433727 -0.783648 3 energy= -75.973965523159464 O 0.000000 -0.249561 0.000000 H -0.000000 0.363941 0.785429 H -0.000000 0.363941 -0.785429 3 energy= -75.973960946143393 O 0.000000 -0.317718 0.000000 H -0.000000 0.293678 0.787240 H -0.000000 0.293678 -0.787240 3 energy= -75.972902318619077 O 0.000000 -0.355370 0.000000 H -0.000000 0.217048 0.817777 H -0.000000 0.217048 -0.817777 3 energy= -75.965563156835856 O 0.000000 -0.329670 0.000000 H -0.000000 0.147506 0.867614 H -0.000000 0.147506 -0.867614 3 energy= -75.949895857424366 O 0.000000 -0.235220 0.000000 H -0.000000 0.111269 0.906082 H -0.000000 0.111269 -0.906082 3 energy= -75.932711224933527 O 0.000000 -0.141471 0.000000 H -0.000000 0.067908 0.929458 H -0.000000 0.067908 -0.929458 3 energy= -75.921883564960694 O 0.000000 -0.047563 -0.000000 H -0.000000 0.022977 0.940889 H -0.000000 0.022977 -0.940889 3 energy= -75.921816913918605 O 0.000000 0.046449 0.000000 H -0.000000 -0.022473 0.940948 H -0.000000 -0.022473 -0.940948 3 energy= -75.932508446499227 O 0.000000 0.140150 -0.000000 H -0.000000 -0.067344 0.929583 H -0.000000 -0.067344 -0.929583 3 energy= -75.949553784079342 O 0.000000 0.233418 -0.000000 H -0.000000 -0.110513 0.906728 H -0.000000 -0.110513 -0.906728 3 energy= -75.965162655413508 O -0.000000 0.327516 -0.000000 H 0.000000 -0.145831 0.869269 H 0.000000 -0.145831 -0.869269 3 energy= -75.972641422683211 O 0.000000 0.351547 0.000000 H -0.000000 -0.214481 0.820818 H -0.000000 -0.214481 -0.820818 3 energy= -75.973958549062175 O 0.000000 0.319508 0.000000 H -0.000000 -0.291151 0.787688 H -0.000000 -0.291151 -0.787688 3 energy= -75.973965119958166 O 0.000000 0.251317 0.000000 H -0.000000 -0.361784 0.785784 H -0.000000 -0.361784 -0.785784 3 energy= -75.973964725158680 O 0.000000 0.183170 0.000000 H -0.000000 -0.432048 0.783987 H -0.000000 -0.432048 -0.783987 3 energy= -75.973957508023588 O 0.000000 0.115046 0.000000 H -0.000000 -0.502537 0.782105 H -0.000000 -0.502537 -0.782105 3 energy= -75.970000163960066 O 0.000000 0.022939 0.000000 H 0.000000 -0.550469 0.754065 H 0.000000 -0.550469 -0.754065 neb: imax,Gmax= 47 1.3003670486058728E-002 NEB Method algorithm = 0 maxiter = 30 nbeads = 20 nhist = 5 natoms = 3 stepsize = 0.500E+00 trust = 0.100E+00 kbeads = 0.100E+01 Gmax tolerance = 0.450E-02 Grms tolerance = 0.300E-02 Xmax tolerance = 0.540E-02 Xrms tolerance = 0.360E-02 Step Intrinsic E Mid-Point E Minimum E Maximum E Gmax Grms Xrms Xmax Walltime ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- -------- @neb 7 -75.960724 -75.921884 -75.973966 -75.921817 0.13004 0.00153 0.00082 0.05401 7893.3 ok ok neb: iteration # 8 2 neb: using fixed point neb: ||,= 1.3274175127963282E-002 7.3004480505588151E-003 neb: running internal beads neb: running bead 2 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.423D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223701 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1192981 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9739633650 5.11D-03 2.86D-03 309.2 2 -75.9739649489 1.01D-05 4.57D-06 309.4 Total DFT energy = -75.973964948866 One electron energy = -122.079852392037 Coulomb energy = 44.818760984630 Exchange-Corr. energy = -7.540255377075 Nuclear repulsion energy = 8.827381835616 Numeric. integr. density = 10.000001527762 Total iterative time = 0.7s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.757242D-01 MO Center= -6.7D-09, 1.1D-01, 1.4D-09, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.685527 1 O s 1 -0.226356 1 O s 2 0.216765 1 O s Vector 3 Occ=2.000000D+00 E=-4.920876D-01 MO Center= 1.1D-09, 1.3D-01, -5.8D-10, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.407167 1 O pz 9 0.346331 1 O pz 10 0.231013 2 H s 12 -0.231013 3 H s 11 0.211768 2 H s 13 -0.211768 3 H s Vector 4 Occ=2.000000D+00 E=-3.272058D-01 MO Center= 1.3D-08, -2.0D-01, 7.7D-10, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 -0.476704 1 O s 8 0.471884 1 O py 4 0.436388 1 O py Vector 5 Occ=2.000000D+00 E=-2.568996D-01 MO Center= -1.3D-10, -1.1D-01, 1.1D-09, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623353 1 O px 3 0.530576 1 O px Vector 6 Occ=0.000000D+00 E= 8.703567D-02 MO Center= 5.3D-10, 5.5D-01, -4.3D-09, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.945770 1 O s 11 -0.799091 2 H s 13 -0.799091 3 H s 8 0.474436 1 O py 4 0.269549 1 O py Vector 7 Occ=0.000000D+00 E= 1.763437D-01 MO Center= -1.2D-09, 4.7D-01, 5.3D-09, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.039478 2 H s 13 -1.039478 3 H s 9 -0.729401 1 O pz 5 -0.372938 1 O pz Vector 8 Occ=0.000000D+00 E= 9.124114D-01 MO Center= -5.3D-10, 3.7D-01, -1.3D-08, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.937550 2 H s 12 -0.937550 3 H s 11 -0.832447 2 H s 13 0.832447 3 H s 9 -0.238517 1 O pz 5 -0.210520 1 O pz Vector 9 Occ=0.000000D+00 E= 9.749311D-01 MO Center= -6.4D-10, 5.2D-01, 1.1D-08, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.936392 2 H s 12 0.936392 3 H s 11 -0.577130 2 H s 13 -0.577130 3 H s 4 -0.319770 1 O py Vector 10 Occ=0.000000D+00 E= 1.438484D+00 MO Center= -1.2D-09, -1.1D-01, 1.1D-09, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024518 1 O px 7 -0.970865 1 O px Vector 11 Occ=0.000000D+00 E= 1.528138D+00 MO Center= 8.5D-09, -2.7D-01, 6.6D-10, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.169472 1 O py 4 -0.984220 1 O py 10 -0.320522 2 H s 12 -0.320522 3 H s 6 0.155045 1 O s Vector 12 Occ=0.000000D+00 E= 1.644073D+00 MO Center= 3.3D-09, -1.8D-01, 1.5D-09, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.422136 1 O pz 5 -1.034615 1 O pz 11 -0.454261 2 H s 13 0.454261 3 H s 10 -0.201772 2 H s 12 0.201772 3 H s Vector 13 Occ=0.000000D+00 E= 2.730100D+00 MO Center= -8.9D-10, 7.5D-02, 9.9D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.926394 1 O s 2 -1.626469 1 O s 8 0.483056 1 O py 11 -0.338995 2 H s 13 -0.338995 3 H s 10 -0.279216 2 H s 12 -0.279216 3 H s 4 -0.156130 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.212659 0.000000 -0.000000 -0.000730 0.000000 2 H -0.000000 0.949921 1.483169 0.000000 0.000365 0.000220 3 H -0.000000 0.949921 -1.483169 0.000000 0.000365 -0.000220 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 2 neb: final energy -75.973964948866481 neb: running bead 3 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.865D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223701 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1192981 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9739652382 2.30D-03 1.45D-03 309.7 2 -75.9739656430 6.40D-06 3.87D-06 309.9 Total DFT energy = -75.973965642960 One electron energy = -122.088322460275 Coulomb energy = 44.823191244666 Exchange-Corr. energy = -7.540639245560 Nuclear repulsion energy = 8.831804818210 Numeric. integr. density = 10.000001542444 Total iterative time = 0.4s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.758472D-01 MO Center= -5.4D-08, 4.5D-02, 5.9D-10, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.685413 1 O s 1 -0.226346 1 O s 2 0.216755 1 O s Vector 3 Occ=2.000000D+00 E=-4.923738D-01 MO Center= 2.9D-08, 6.4D-02, 1.9D-10, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.407195 1 O pz 9 0.346184 1 O pz 10 0.231132 2 H s 12 -0.231132 3 H s 11 0.211553 2 H s 13 -0.211553 3 H s Vector 4 Occ=2.000000D+00 E=-3.270373D-01 MO Center= 4.6D-07, -2.7D-01, 1.0D-09, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 -0.476579 1 O s 8 0.472129 1 O py 4 0.436526 1 O py Vector 5 Occ=2.000000D+00 E=-2.568790D-01 MO Center= -2.1D-07, -1.8D-01, 8.9D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623381 1 O px 3 0.530546 1 O px Vector 6 Occ=0.000000D+00 E= 8.722138D-02 MO Center= -1.2D-07, 4.8D-01, -1.3D-09, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.946765 1 O s 11 -0.799537 2 H s 13 -0.799537 3 H s 8 0.474058 1 O py 4 0.269240 1 O py Vector 7 Occ=0.000000D+00 E= 1.766113D-01 MO Center= -3.1D-08, 4.0D-01, 6.7D-10, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.040296 2 H s 13 -1.040296 3 H s 9 -0.729681 1 O pz 5 -0.372818 1 O pz Vector 8 Occ=0.000000D+00 E= 9.128876D-01 MO Center= -1.3D-08, 3.0D-01, -3.1D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.937828 2 H s 12 -0.937828 3 H s 11 -0.831446 2 H s 13 0.831446 3 H s 9 -0.239964 1 O pz 5 -0.210822 1 O pz Vector 9 Occ=0.000000D+00 E= 9.751379D-01 MO Center= 1.9D-08, 4.5D-01, 2.2D-09, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.936720 2 H s 12 0.936720 3 H s 11 -0.576690 2 H s 13 -0.576690 3 H s 4 -0.319365 1 O py Vector 10 Occ=0.000000D+00 E= 1.438525D+00 MO Center= 7.1D-08, -1.8D-01, 8.9D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024533 1 O px 7 -0.970846 1 O px Vector 11 Occ=0.000000D+00 E= 1.527859D+00 MO Center= 1.9D-07, -3.4D-01, 1.1D-09, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.169377 1 O py 4 -0.984372 1 O py 10 -0.319990 2 H s 12 -0.319990 3 H s 6 0.155853 1 O s Vector 12 Occ=0.000000D+00 E= 1.644258D+00 MO Center= 8.4D-08, -2.5D-01, 1.1D-09, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.422954 1 O pz 5 -1.034637 1 O pz 11 -0.454944 2 H s 13 0.454944 3 H s 10 -0.201896 2 H s 12 0.201896 3 H s Vector 13 Occ=0.000000D+00 E= 2.730349D+00 MO Center= -3.5D-08, 5.5D-03, 5.6D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.927320 1 O s 2 -1.626670 1 O s 8 0.482693 1 O py 11 -0.339454 2 H s 13 -0.339454 3 H s 10 -0.279040 2 H s 12 -0.279040 3 H s 4 -0.155812 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.342616 0.000000 0.000000 -0.000159 -0.000000 2 H -0.000000 0.818425 1.483131 -0.000000 0.000080 -0.000012 3 H -0.000000 0.818425 -1.483131 -0.000000 0.000080 0.000012 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 3 neb: final energy -75.973965642959655 neb: running bead 4 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.767D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223701 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1192981 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9739656478 6.54D-04 4.03D-04 310.3 2 -75.9739656842 2.05D-05 1.05D-05 310.5 Total DFT energy = -75.973965684194 One electron energy = -122.089923340062 Coulomb energy = 44.824217756667 Exchange-Corr. energy = -7.540717680064 Nuclear repulsion energy = 8.832457579265 Numeric. integr. density = 10.000001556765 Total iterative time = 0.4s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.758040D-01 MO Center= -3.6D-08, -2.6D-02, 4.3D-10, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.685417 1 O s 1 -0.226353 1 O s 2 0.216761 1 O s Vector 3 Occ=2.000000D+00 E=-4.925071D-01 MO Center= 1.7D-08, -7.0D-03, 6.0D-10, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.407172 1 O pz 9 0.346111 1 O pz 10 0.231171 2 H s 12 -0.231171 3 H s 11 0.211448 2 H s 13 -0.211448 3 H s Vector 4 Occ=2.000000D+00 E=-3.268829D-01 MO Center= 2.9D-07, -3.4D-01, 1.4D-09, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 -0.476390 1 O s 8 0.472318 1 O py 4 0.436622 1 O py Vector 5 Occ=2.000000D+00 E=-2.568456D-01 MO Center= -1.4D-07, -2.5D-01, 8.8D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623394 1 O px 3 0.530533 1 O px Vector 6 Occ=0.000000D+00 E= 8.725708D-02 MO Center= -7.3D-08, 4.1D-01, -5.1D-10, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.947101 1 O s 11 -0.799662 2 H s 13 -0.799662 3 H s 8 0.473811 1 O py 4 0.269092 1 O py Vector 7 Occ=0.000000D+00 E= 1.766922D-01 MO Center= -1.9D-08, 3.3D-01, -7.5D-10, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.040379 2 H s 13 -1.040379 3 H s 9 -0.729826 1 O pz 5 -0.372792 1 O pz Vector 8 Occ=0.000000D+00 E= 9.132011D-01 MO Center= -8.1D-09, 2.3D-01, -5.8D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.937943 2 H s 12 -0.937943 3 H s 11 -0.830986 2 H s 13 0.830986 3 H s 9 -0.240300 1 O pz 5 -0.211164 1 O pz Vector 9 Occ=0.000000D+00 E= 9.749278D-01 MO Center= 3.8D-08, 3.8D-01, 5.1D-09, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.936789 2 H s 12 0.936789 3 H s 11 -0.576681 2 H s 13 -0.576681 3 H s 4 -0.318865 1 O py Vector 10 Occ=0.000000D+00 E= 1.438560D+00 MO Center= 1.4D-08, -2.5D-01, 8.8D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024540 1 O px 7 -0.970838 1 O px Vector 11 Occ=0.000000D+00 E= 1.527672D+00 MO Center= 1.3D-07, -4.1D-01, 9.8D-10, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.169081 1 O py 4 -0.984535 1 O py 10 -0.319435 2 H s 12 -0.319435 3 H s 6 0.156070 1 O s Vector 12 Occ=0.000000D+00 E= 1.644451D+00 MO Center= 5.0D-08, -3.2D-01, 1.1D-09, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.423460 1 O pz 5 -1.034623 1 O pz 11 -0.454910 2 H s 13 0.454910 3 H s 10 -0.202285 2 H s 12 0.202285 3 H s Vector 13 Occ=0.000000D+00 E= 2.730312D+00 MO Center= -2.9D-08, -6.6D-02, 5.0D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.927408 1 O s 2 -1.626718 1 O s 8 0.482105 1 O py 11 -0.339638 2 H s 13 -0.339638 3 H s 10 -0.278703 2 H s 12 -0.278703 3 H s 4 -0.155583 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.476845 0.000000 0.000000 0.000041 0.000000 2 H -0.000000 0.683194 1.483694 -0.000000 -0.000021 0.000043 3 H -0.000000 0.683194 -1.483694 -0.000000 -0.000021 -0.000043 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 4 neb: final energy -75.973965684193672 neb: running bead 5 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.869D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223701 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1192981 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9739644787 3.47D-03 2.20D-03 311.1 2 -75.9739654142 9.01D-06 5.20D-06 311.3 Total DFT energy = -75.973965414206 One electron energy = -122.091885197785 Coulomb energy = 44.825450753959 Exchange-Corr. energy = -7.540811571877 Nuclear repulsion energy = 8.833280601498 Numeric. integr. density = 10.000001572392 Total iterative time = 0.7s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.757595D-01 MO Center= -5.4D-08, -9.9D-02, 5.8D-10, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.685421 1 O s 1 -0.226360 1 O s 2 0.216767 1 O s Vector 3 Occ=2.000000D+00 E=-4.926607D-01 MO Center= 2.9D-08, -8.0D-02, -1.2D-11, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.407149 1 O pz 9 0.346033 1 O pz 10 0.231211 2 H s 12 -0.231211 3 H s 11 0.211325 2 H s 13 -0.211325 3 H s Vector 4 Occ=2.000000D+00 E=-3.267088D-01 MO Center= 4.7D-07, -4.2D-01, 8.4D-10, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 -0.476184 1 O s 8 0.472531 1 O py 4 0.436727 1 O py Vector 5 Occ=2.000000D+00 E=-2.568078D-01 MO Center= -2.2D-07, -3.3D-01, 8.3D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623410 1 O px 3 0.530516 1 O px Vector 6 Occ=0.000000D+00 E= 8.730019D-02 MO Center= -1.2D-07, 3.4D-01, -6.4D-10, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.947489 1 O s 11 -0.799808 2 H s 13 -0.799808 3 H s 8 0.473532 1 O py 4 0.268924 1 O py Vector 7 Occ=0.000000D+00 E= 1.767871D-01 MO Center= -3.2D-08, 2.6D-01, 4.1D-10, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.040490 2 H s 13 -1.040490 3 H s 9 -0.729991 1 O pz 5 -0.372758 1 O pz Vector 8 Occ=0.000000D+00 E= 9.135573D-01 MO Center= -1.4D-08, 1.6D-01, -2.2D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.938078 2 H s 12 -0.938078 3 H s 11 -0.830455 2 H s 13 0.830455 3 H s 9 -0.240702 1 O pz 5 -0.211547 1 O pz Vector 9 Occ=0.000000D+00 E= 9.746997D-01 MO Center= 1.9D-08, 3.0D-01, 1.3D-09, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.936873 2 H s 12 0.936873 3 H s 11 -0.576662 2 H s 13 -0.576662 3 H s 4 -0.318305 1 O py Vector 10 Occ=0.000000D+00 E= 1.438600D+00 MO Center= 7.1D-08, -3.3D-01, 8.3D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024549 1 O px 7 -0.970828 1 O px Vector 11 Occ=0.000000D+00 E= 1.527460D+00 MO Center= 1.9D-07, -4.8D-01, 1.0D-09, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.168751 1 O py 4 -0.984719 1 O py 10 -0.318811 2 H s 12 -0.318811 3 H s 6 0.156328 1 O s Vector 12 Occ=0.000000D+00 E= 1.644669D+00 MO Center= 8.5D-08, -3.9D-01, 1.0D-09, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.424037 1 O pz 5 -1.034609 1 O pz 11 -0.454889 2 H s 13 0.454889 3 H s 10 -0.202718 2 H s 12 0.202718 3 H s Vector 13 Occ=0.000000D+00 E= 2.730276D+00 MO Center= -3.5D-08, -1.4D-01, 5.2D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.927526 1 O s 2 -1.626775 1 O s 8 0.481449 1 O py 11 -0.339850 2 H s 13 -0.339850 3 H s 10 -0.278327 2 H s 12 -0.278327 3 H s 4 -0.155324 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.614264 0.000000 0.000000 0.000280 -0.000000 2 H -0.000000 0.544637 1.484312 -0.000000 -0.000140 0.000096 3 H -0.000000 0.544637 -1.484312 -0.000000 -0.000140 -0.000096 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 5 neb: final energy -75.973965414205637 neb: running bead 6 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.999D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223701 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1192981 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9736586876 4.04D-02 2.54D-02 311.7 2 -75.9738069455 1.36D-03 6.94D-04 311.9 3 -75.9738071152 5.07D-06 2.72D-06 312.1 Total DFT energy = -75.973807115187 One electron energy = -122.059308378426 Coulomb energy = 44.816552169070 Exchange-Corr. energy = -7.539555303314 Nuclear repulsion energy = 8.808504397484 Numeric. integr. density = 10.000001012908 Total iterative time = 0.6s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.724658D-01 MO Center= 9.9D-08, -1.7D-01, 2.7D-09, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.686932 1 O s 1 -0.226761 1 O s 2 0.217145 1 O s Vector 3 Occ=2.000000D+00 E=-4.948692D-01 MO Center= -5.6D-08, -1.5D-01, -9.8D-10, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.405891 1 O pz 9 0.344842 1 O pz 10 0.231298 2 H s 12 -0.231298 3 H s 11 0.209387 2 H s 13 -0.209387 3 H s Vector 4 Occ=2.000000D+00 E=-3.221253D-01 MO Center= -3.6D-07, -4.8D-01, 1.3D-09, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.477601 1 O py 6 -0.469793 1 O s 4 0.439042 1 O py Vector 5 Occ=2.000000D+00 E=-2.556062D-01 MO Center= -5.2D-08, -3.9D-01, 1.7D-09, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623624 1 O px 3 0.530289 1 O px Vector 6 Occ=0.000000D+00 E= 8.650578D-02 MO Center= -7.1D-08, 2.6D-01, -1.1D-08, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.949697 1 O s 11 -0.799580 2 H s 13 -0.799580 3 H s 8 0.467446 1 O py 4 0.266326 1 O py Vector 7 Occ=0.000000D+00 E= 1.770680D-01 MO Center= 6.2D-08, 1.9D-01, 1.3D-08, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.034573 2 H s 13 -1.034573 3 H s 9 -0.732791 1 O pz 5 -0.372996 1 O pz Vector 8 Occ=0.000000D+00 E= 9.213642D-01 MO Center= 2.6D-08, 8.4D-02, -4.5D-08, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.939585 2 H s 12 -0.939585 3 H s 11 -0.822962 2 H s 13 0.822962 3 H s 9 -0.237237 1 O pz 5 -0.222791 1 O pz Vector 9 Occ=0.000000D+00 E= 9.631410D-01 MO Center= 3.5D-07, 2.3D-01, 4.1D-08, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.935738 2 H s 12 0.935738 3 H s 11 -0.581747 2 H s 13 -0.581747 3 H s 4 -0.301957 1 O py Vector 10 Occ=0.000000D+00 E= 1.439607D+00 MO Center= -3.5D-07, -3.9D-01, 1.7D-09, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024666 1 O px 7 -0.970690 1 O px Vector 11 Occ=0.000000D+00 E= 1.522919D+00 MO Center= -2.1D-08, -5.4D-01, 8.2D-10, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.157340 1 O py 4 -0.989682 1 O py 10 -0.301673 2 H s 12 -0.301673 3 H s 6 0.155853 1 O s Vector 12 Occ=0.000000D+00 E= 1.651033D+00 MO Center= -1.7D-07, -4.6D-01, 2.3D-09, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.436128 1 O pz 5 -1.033691 1 O pz 11 -0.445313 2 H s 13 0.445313 3 H s 10 -0.218247 2 H s 12 0.218247 3 H s Vector 13 Occ=0.000000D+00 E= 2.725721D+00 MO Center= -2.2D-07, -2.1D-01, 1.9D-09, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.920195 1 O s 2 -1.626360 1 O s 8 0.460811 1 O py 11 -0.342124 2 H s 13 -0.342124 3 H s 10 -0.266186 2 H s 12 -0.266186 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -0.000000 -0.733883 0.000000 0.000000 0.002267 0.000000 2 H 0.000000 0.400306 1.508659 -0.000000 -0.001134 0.005096 3 H 0.000000 0.400306 -1.508659 -0.000000 -0.001134 -0.005096 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 6 neb: final energy -75.973807115186844 neb: running bead 7 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.607D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223701 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1192981 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9670765106 2.30D-02 1.36D-02 312.7 2 -75.9671379503 1.26D-04 5.73D-05 312.9 Total DFT energy = -75.967137950324 One electron energy = -122.193653105111 Coulomb energy = 44.936402692016 Exchange-Corr. energy = -7.546180089348 Nuclear repulsion energy = 8.836292552119 Numeric. integr. density = 9.999997519181 Total iterative time = 0.7s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.584268D-01 MO Center= -2.8D-08, -1.6D-01, 3.2D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.689451 1 O s 1 -0.228291 1 O s 2 0.218605 1 O s Vector 3 Occ=2.000000D+00 E=-5.142728D-01 MO Center= 9.7D-09, -1.4D-01, -8.5D-11, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.400959 1 O pz 9 0.335672 1 O pz 10 0.234355 2 H s 12 -0.234355 3 H s 11 0.194259 2 H s 13 -0.194259 3 H s Vector 4 Occ=2.000000D+00 E=-2.911756D-01 MO Center= 2.0D-07, -4.6D-01, 2.5D-10, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.515218 1 O py 4 0.457054 1 O py 6 -0.424365 1 O s Vector 5 Occ=2.000000D+00 E=-2.475492D-01 MO Center= -1.1D-07, -3.5D-01, 2.5D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.626107 1 O px 3 0.527665 1 O px Vector 6 Occ=0.000000D+00 E= 8.550072D-02 MO Center= -3.5D-08, 1.8D-01, -1.2D-09, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.995578 1 O s 11 -0.807279 2 H s 13 -0.807279 3 H s 8 0.412530 1 O py 4 0.237389 1 O py Vector 7 Occ=0.000000D+00 E= 1.882795D-01 MO Center= -1.3D-08, 1.5D-01, 1.3D-09, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.040057 2 H s 13 -1.040057 3 H s 9 -0.756313 1 O pz 5 -0.367905 1 O pz Vector 8 Occ=0.000000D+00 E= 9.016045D-01 MO Center= 1.8D-08, 2.0D-01, -2.5D-09, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.932299 2 H s 12 0.932299 3 H s 11 -0.601415 2 H s 13 -0.601415 3 H s 4 -0.204222 1 O py 8 -0.165240 1 O py Vector 9 Occ=0.000000D+00 E= 9.890169D-01 MO Center= -2.9D-09, 1.9D-02, 2.0D-09, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.952705 2 H s 12 -0.952705 3 H s 11 -0.755385 2 H s 13 0.755385 3 H s 5 -0.307564 1 O pz 9 -0.249473 1 O pz Vector 10 Occ=0.000000D+00 E= 1.447335D+00 MO Center= 1.4D-09, -3.5D-01, 2.5D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.026020 1 O px 7 -0.969091 1 O px Vector 11 Occ=0.000000D+00 E= 1.495870D+00 MO Center= 7.8D-08, -4.5D-01, 2.5D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.092505 1 O py 4 1.013632 1 O py 10 0.197910 2 H s 12 0.197910 3 H s 6 -0.167895 1 O s Vector 12 Occ=0.000000D+00 E= 1.705620D+00 MO Center= 3.3D-08, -4.5D-01, 2.8D-10, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.549747 1 O pz 5 -1.024210 1 O pz 11 -0.418855 2 H s 13 0.418855 3 H s 10 -0.326971 2 H s 12 0.326971 3 H s Vector 13 Occ=0.000000D+00 E= 2.711425D+00 MO Center= -1.1D-08, -2.1D-01, 2.5D-10, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.908447 1 O s 2 -1.628240 1 O s 11 -0.365944 2 H s 13 -0.365944 3 H s 8 0.340091 1 O py 10 -0.199910 2 H s 12 -0.199910 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.657633 0.000000 0.000000 0.032658 -0.000000 2 H -0.000000 0.275316 1.627497 -0.000000 -0.016329 0.019715 3 H -0.000000 0.275316 -1.627497 -0.000000 -0.016329 -0.019715 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 7 neb: final energy -75.967137950323533 neb: running bead 8 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.798D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223701 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1192981 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9524756798 3.05D-02 1.91D-02 313.3 2 -75.9526094190 2.98D-04 1.31D-04 313.5 Total DFT energy = -75.952609418973 One electron energy = -122.559452419483 Coulomb energy = 45.179379510137 Exchange-Corr. energy = -7.561577288401 Nuclear repulsion energy = 8.989040778774 Numeric. integr. density = 10.000000554562 Total iterative time = 0.4s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.468887D-01 MO Center= -5.9D-08, -8.9D-02, 1.6D-10, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.687147 1 O s 1 -0.229299 1 O s 2 0.219546 1 O s Vector 3 Occ=2.000000D+00 E=-5.344754D-01 MO Center= 2.1D-08, -9.2D-02, -3.6D-11, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.399091 1 O pz 9 0.328193 1 O pz 10 0.237408 2 H s 12 -0.237408 3 H s 11 0.179042 2 H s 13 -0.179042 3 H s Vector 4 Occ=2.000000D+00 E=-2.610699D-01 MO Center= 6.0D-07, -3.7D-01, 1.8D-10, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.559452 1 O py 4 0.478655 1 O py 6 -0.353995 1 O s Vector 5 Occ=2.000000D+00 E=-2.387901D-01 MO Center= -3.8D-07, -2.5D-01, 1.5D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.629500 1 O px 3 0.524066 1 O px Vector 6 Occ=0.000000D+00 E= 8.647649D-02 MO Center= -1.0D-07, 1.6D-01, -5.4D-10, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.063921 1 O s 11 -0.816251 2 H s 13 -0.816251 3 H s 8 0.331159 1 O py 4 0.191278 1 O py Vector 7 Occ=0.000000D+00 E= 2.036131D-01 MO Center= -3.6D-08, 1.6D-01, 5.3D-10, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.073343 2 H s 13 -1.073343 3 H s 9 -0.779800 1 O pz 5 -0.356094 1 O pz Vector 8 Occ=0.000000D+00 E= 8.477865D-01 MO Center= 8.9D-10, 2.0D-01, -6.4D-10, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.923676 2 H s 12 0.923676 3 H s 11 -0.617539 2 H s 13 -0.617539 3 H s 8 -0.162469 1 O py Vector 9 Occ=0.000000D+00 E= 1.079203D+00 MO Center= -2.1D-09, 8.6D-03, 3.9D-10, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.959077 2 H s 12 -0.959077 3 H s 11 -0.686611 2 H s 13 0.686611 3 H s 5 -0.415909 1 O pz 9 -0.253016 1 O pz Vector 10 Occ=0.000000D+00 E= 1.456429D+00 MO Center= 1.5D-08, -2.5D-01, 1.5D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.027863 1 O px 7 -0.966891 1 O px Vector 11 Occ=0.000000D+00 E= 1.479762D+00 MO Center= 1.8D-07, -3.2D-01, 1.7D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.035242 1 O py 4 1.025712 1 O py 6 -0.163466 1 O s Vector 12 Occ=0.000000D+00 E= 1.787003D+00 MO Center= 8.5D-08, -3.7D-01, 1.6D-10, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.718402 1 O pz 5 -1.001480 1 O pz 10 -0.469602 2 H s 12 0.469602 3 H s 11 -0.417791 2 H s 13 0.417791 3 H s Vector 13 Occ=0.000000D+00 E= 2.711094D+00 MO Center= -1.8D-08, -1.5D-01, 1.5D-10, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.915175 1 O s 2 -1.630471 1 O s 11 -0.391908 2 H s 13 -0.391908 3 H s 8 0.231658 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.463884 0.000000 0.000000 0.060131 -0.000000 2 H -0.000000 0.230478 1.703965 -0.000000 -0.030066 0.017836 3 H -0.000000 0.230478 -1.703965 -0.000000 -0.030066 -0.017836 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 8 neb: final energy -75.952609418973168 neb: running bead 9 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.967D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223701 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1192981 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9341541493 2.04D-02 1.38D-02 314.5 2 -75.9342224111 1.85D-04 8.83D-05 314.7 Total DFT energy = -75.934222411131 One electron energy = -122.940860582970 Coulomb energy = 45.428921563692 Exchange-Corr. energy = -7.575987586097 Nuclear repulsion energy = 9.153704194243 Numeric. integr. density = 10.000001894064 Total iterative time = 0.8s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.334663D-01 MO Center= -4.5D-08, -4.3D-02, -1.5D-09, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.684709 1 O s 1 -0.230561 1 O s 2 0.220739 1 O s Vector 3 Occ=2.000000D+00 E=-5.506761D-01 MO Center= 5.5D-08, -5.6D-02, 8.8D-10, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.398757 1 O pz 9 0.325446 1 O pz 10 0.237928 2 H s 12 -0.237928 3 H s 11 0.165636 2 H s 13 -0.165636 3 H s Vector 4 Occ=2.000000D+00 E=-2.371766D-01 MO Center= 7.3D-07, -2.5D-01, -4.1D-10, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.604642 1 O py 4 0.501646 1 O py 6 -0.235125 1 O s Vector 5 Occ=2.000000D+00 E=-2.303955D-01 MO Center= -2.5D-07, -1.5D-01, -5.2D-10, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.632890 1 O px 3 0.520454 1 O px Vector 6 Occ=0.000000D+00 E= 8.833527D-02 MO Center= 3.1D-09, 1.1D-01, 5.6D-09, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.133464 1 O s 11 -0.820956 2 H s 13 -0.820956 3 H s 8 0.213189 1 O py 10 -0.166252 2 H s 12 -0.166252 3 H s Vector 7 Occ=0.000000D+00 E= 2.167245D-01 MO Center= -1.1D-07, 1.1D-01, -6.9D-09, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.107186 2 H s 13 -1.107186 3 H s 9 -0.799335 1 O pz 5 -0.342325 1 O pz Vector 8 Occ=0.000000D+00 E= 8.035488D-01 MO Center= -2.7D-07, 1.4D-01, 4.9D-09, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.909939 2 H s 12 0.909939 3 H s 11 -0.637030 2 H s 13 -0.637030 3 H s Vector 9 Occ=0.000000D+00 E= 1.176539D+00 MO Center= 4.9D-10, -4.4D-04, -3.1D-09, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.941290 2 H s 12 -0.941290 3 H s 11 -0.639660 2 H s 13 0.639660 3 H s 5 -0.541612 1 O pz 9 -0.193855 1 O pz Vector 10 Occ=0.000000D+00 E= 1.465357D+00 MO Center= 3.3D-07, -1.5D-01, -5.2D-10, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.029697 1 O px 7 -0.964674 1 O px Vector 11 Occ=0.000000D+00 E= 1.473148D+00 MO Center= -9.4D-08, -1.9D-01, -5.1D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.030068 1 O py 8 -0.989536 1 O py Vector 12 Occ=0.000000D+00 E= 1.904313D+00 MO Center= 2.6D-07, -2.7D-01, 1.3D-10, r^2= 9.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.929719 1 O pz 5 -0.957887 1 O pz 10 -0.651166 2 H s 12 0.651166 3 H s 11 -0.424632 2 H s 13 0.424632 3 H s Vector 13 Occ=0.000000D+00 E= 2.717540D+00 MO Center= 2.2D-07, -9.6D-02, -1.0D-09, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.923519 1 O s 2 -1.631309 1 O s 11 -0.414105 2 H s 13 -0.414105 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.280916 -0.000000 -0.000000 0.058024 -0.000000 2 H -0.000000 0.140602 1.754170 0.000000 -0.029012 0.008418 3 H -0.000000 0.140602 -1.754170 0.000000 -0.029012 -0.008418 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 9 neb: final energy -75.934222411131415 neb: running bead 10 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.999D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223701 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1192981 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9220263898 5.22D-03 3.66D-03 315.3 2 -75.9220307996 1.74D-05 1.04D-05 315.5 Total DFT energy = -75.922030799558 One electron energy = -123.161012168313 Coulomb energy = 45.571817648275 Exchange-Corr. energy = -7.583392875763 Nuclear repulsion energy = 9.250556596243 Numeric. integr. density = 10.000000728212 Total iterative time = 0.7s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.237578D-01 MO Center= -5.4D-09, -1.2D-02, 9.0D-10, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.683995 1 O s 1 -0.231660 1 O s 2 0.221849 1 O s Vector 3 Occ=2.000000D+00 E=-5.590418D-01 MO Center= 8.9D-08, -1.9D-02, -3.9D-10, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.399071 1 O pz 9 0.326702 1 O pz 10 0.236604 2 H s 12 -0.236604 3 H s 11 0.157537 2 H s 13 -0.157537 3 H s Vector 4 Occ=2.000000D+00 E=-2.264411D-01 MO Center= 8.6D-07, -8.8D-02, 3.5D-10, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.631623 1 O py 4 0.516219 1 O py Vector 5 Occ=2.000000D+00 E=-2.258290D-01 MO Center= -1.5D-07, -4.9D-02, 3.4D-10, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.634818 1 O px 3 0.518393 1 O px Vector 6 Occ=0.000000D+00 E= 9.024931D-02 MO Center= -1.3D-08, 3.7D-02, -3.9D-09, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.174464 1 O s 11 -0.821755 2 H s 13 -0.821755 3 H s 10 -0.179078 2 H s 12 -0.179078 3 H s Vector 7 Occ=0.000000D+00 E= 2.236904D-01 MO Center= -1.9D-07, 4.1D-02, 4.4D-09, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.126129 2 H s 13 -1.126129 3 H s 9 -0.810321 1 O pz 5 -0.333655 1 O pz Vector 8 Occ=0.000000D+00 E= 7.809470D-01 MO Center= -5.1D-08, 5.1D-02, -2.8D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.900186 2 H s 12 0.900186 3 H s 11 -0.651120 2 H s 13 -0.651120 3 H s Vector 9 Occ=0.000000D+00 E= 1.236339D+00 MO Center= 2.4D-09, -4.5D-04, 1.8D-09, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.911422 2 H s 12 -0.911422 3 H s 5 -0.625625 1 O pz 11 -0.622827 2 H s 13 0.622827 3 H s Vector 10 Occ=0.000000D+00 E= 1.470316D+00 MO Center= 1.4D-07, -4.9D-02, 3.4D-10, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.030735 1 O px 7 -0.963407 1 O px Vector 11 Occ=0.000000D+00 E= 1.471141D+00 MO Center= -1.0D-07, -6.3D-02, 3.5D-10, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.030832 1 O py 8 -0.966104 1 O py Vector 12 Occ=0.000000D+00 E= 2.008002D+00 MO Center= 4.7D-07, -9.9D-02, -9.7D-11, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 2.084176 1 O pz 5 -0.918146 1 O pz 10 -0.785420 2 H s 12 0.785420 3 H s 11 -0.433378 2 H s 13 0.433378 3 H s Vector 13 Occ=0.000000D+00 E= 2.722991D+00 MO Center= 3.0D-07, -3.3D-02, 6.5D-10, r^2= 8.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.928571 1 O s 2 -1.631456 1 O s 11 -0.426433 2 H s 13 -0.426433 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.093109 0.000000 -0.000000 0.023041 0.000000 2 H -0.000000 0.046726 1.778354 0.000000 -0.011521 0.000401 3 H -0.000000 0.046726 -1.778354 0.000000 -0.011521 -0.000401 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 10 neb: final energy -75.922030799557618 neb: running bead 11 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.999D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223701 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1192981 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9219036386 3.40D-03 2.27D-03 315.9 2 -75.9219054089 9.23D-06 5.07D-06 316.2 Total DFT energy = -75.921905408875 One electron energy = -123.163014489134 Coulomb energy = 45.573143089813 Exchange-Corr. energy = -7.583455536366 Nuclear repulsion energy = 9.251421526812 Numeric. integr. density = 10.000000779474 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.236491D-01 MO Center= -5.5D-09, 1.2D-02, -4.1D-10, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.683995 1 O s 1 -0.231673 1 O s 2 0.221862 1 O s Vector 3 Occ=2.000000D+00 E=-5.591165D-01 MO Center= 8.9D-08, 1.8D-02, 2.4D-10, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.399074 1 O pz 9 0.326730 1 O pz 10 0.236582 2 H s 12 -0.236582 3 H s 11 0.157456 2 H s 13 -0.157456 3 H s Vector 4 Occ=2.000000D+00 E=-2.263471D-01 MO Center= 8.7D-07, 8.5D-02, -1.7D-10, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.631889 1 O py 4 0.516367 1 O py Vector 5 Occ=2.000000D+00 E=-2.257839D-01 MO Center= -1.5D-07, 4.7D-02, -1.6D-10, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.634837 1 O px 3 0.518374 1 O px Vector 6 Occ=0.000000D+00 E= 9.026694D-02 MO Center= -1.3D-08, -3.5D-02, 1.6D-09, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.174851 1 O s 11 -0.821746 2 H s 13 -0.821746 3 H s 10 -0.179207 2 H s 12 -0.179207 3 H s Vector 7 Occ=0.000000D+00 E= 2.237554D-01 MO Center= -1.9D-07, -3.9D-02, -1.9D-09, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.126301 2 H s 13 -1.126301 3 H s 9 -0.810431 1 O pz 5 -0.333570 1 O pz Vector 8 Occ=0.000000D+00 E= 7.807332D-01 MO Center= -5.1D-08, -4.9D-02, 1.3D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.900082 2 H s 12 0.900082 3 H s 11 -0.651283 2 H s 13 -0.651283 3 H s Vector 9 Occ=0.000000D+00 E= 1.236916D+00 MO Center= 2.4D-09, 4.0D-04, -7.7D-10, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.911031 2 H s 12 -0.911031 3 H s 5 -0.626475 1 O pz 11 -0.622707 2 H s 13 0.622707 3 H s Vector 10 Occ=0.000000D+00 E= 1.470365D+00 MO Center= 1.4D-07, 4.7D-02, -1.6D-10, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.030745 1 O px 7 -0.963395 1 O px Vector 11 Occ=0.000000D+00 E= 1.471126D+00 MO Center= -1.0D-07, 6.1D-02, -1.7D-10, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.030835 1 O py 8 -0.965882 1 O py Vector 12 Occ=0.000000D+00 E= 2.009233D+00 MO Center= 4.7D-07, 9.5D-02, 2.7D-11, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 2.085822 1 O pz 5 -0.917703 1 O pz 10 -0.786853 2 H s 12 0.786853 3 H s 11 -0.433484 2 H s 13 0.433484 3 H s Vector 13 Occ=0.000000D+00 E= 2.723045D+00 MO Center= 3.0D-07, 3.1D-02, -3.0D-10, r^2= 8.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.928606 1 O s 2 -1.631455 1 O s 11 -0.426547 2 H s 13 -0.426547 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 0.089358 -0.000000 -0.000000 -0.022161 -0.000000 2 H -0.000000 -0.044937 1.778601 0.000000 0.011081 0.000323 3 H -0.000000 -0.044937 -1.778601 0.000000 0.011081 -0.000323 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 11 neb: final energy -75.921905408874863 neb: running bead 12 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.907D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223701 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1192981 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9335993430 1.59D-02 1.05D-02 316.7 2 -75.9336405002 1.19D-04 5.71D-05 316.9 Total DFT energy = -75.933640500234 One electron energy = -122.949939520818 Coulomb energy = 45.435259790011 Exchange-Corr. energy = -7.576297486562 Nuclear repulsion energy = 9.157336717135 Numeric. integr. density = 10.000001947317 Total iterative time = 0.6s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.329648D-01 MO Center= -6.7D-08, 4.2D-02, -2.1D-10, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.684687 1 O s 1 -0.230609 1 O s 2 0.220786 1 O s Vector 3 Occ=2.000000D+00 E=-5.510401D-01 MO Center= 4.0D-08, 5.5D-02, 8.5D-11, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.398741 1 O pz 9 0.325479 1 O pz 10 0.237872 2 H s 12 -0.237872 3 H s 11 0.165281 2 H s 13 -0.165281 3 H s Vector 4 Occ=2.000000D+00 E=-2.365568D-01 MO Center= 1.1D-06, 2.4D-01, -5.1D-11, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.605966 1 O py 4 0.502342 1 O py 6 0.230244 1 O s Vector 5 Occ=2.000000D+00 E=-2.301358D-01 MO Center= -6.7D-07, 1.5D-01, -1.1D-10, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.632985 1 O px 3 0.520353 1 O px Vector 6 Occ=0.000000D+00 E= 8.834833D-02 MO Center= -1.3D-07, -1.0D-01, -1.1D-09, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.135288 1 O s 11 -0.820921 2 H s 13 -0.820921 3 H s 8 -0.208606 1 O py 10 -0.166944 2 H s 12 -0.166944 3 H s Vector 7 Occ=0.000000D+00 E= 2.170495D-01 MO Center= -8.1D-08, -1.1D-01, 8.7D-10, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.107974 2 H s 13 -1.107974 3 H s 9 -0.799874 1 O pz 5 -0.341939 1 O pz Vector 8 Occ=0.000000D+00 E= 8.023403D-01 MO Center= -4.7D-07, -1.4D-01, 7.3D-10, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.909443 2 H s 12 0.909443 3 H s 11 -0.637828 2 H s 13 -0.637828 3 H s Vector 9 Occ=0.000000D+00 E= 1.179263D+00 MO Center= 3.9D-10, 4.4D-04, -5.1D-10, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.940147 2 H s 12 -0.940147 3 H s 11 -0.638748 2 H s 13 0.638748 3 H s 5 -0.545490 1 O pz 9 -0.190624 1 O pz Vector 10 Occ=0.000000D+00 E= 1.465627D+00 MO Center= 5.5D-07, 1.5D-01, -1.1D-10, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.029748 1 O px 7 -0.964612 1 O px Vector 11 Occ=0.000000D+00 E= 1.473049D+00 MO Center= 1.4D-07, 1.9D-01, -4.8D-12, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.030129 1 O py 8 -0.988326 1 O py Vector 12 Occ=0.000000D+00 E= 1.908699D+00 MO Center= 1.9D-07, 2.6D-01, -1.6D-10, r^2= 9.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.936431 1 O pz 5 -0.956256 1 O pz 10 -0.657159 2 H s 12 0.657159 3 H s 11 -0.424756 2 H s 13 0.424756 3 H s Vector 13 Occ=0.000000D+00 E= 2.717734D+00 MO Center= 4.4D-08, 9.4D-02, -5.2D-11, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.923570 1 O s 2 -1.631288 1 O s 11 -0.414632 2 H s 13 -0.414632 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 0.274384 -0.000000 0.000000 -0.057230 -0.000000 2 H -0.000000 -0.137468 1.755656 -0.000000 0.028615 0.008187 3 H -0.000000 -0.137468 -1.755656 -0.000000 0.028615 -0.008187 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 12 neb: final energy -75.933640500234262 neb: running bead 13 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.546D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223701 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1192981 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9516665756 2.39D-02 1.54D-02 317.4 2 -75.9517497044 1.98D-04 8.48D-05 317.6 Total DFT energy = -75.951749704447 One electron energy = -122.586831022076 Coulomb energy = 45.196038253557 Exchange-Corr. energy = -7.562703777948 Nuclear repulsion energy = 9.001746842020 Numeric. integr. density = 10.000000381735 Total iterative time = 0.6s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.464369D-01 MO Center= -2.7D-08, 8.6D-02, -2.6D-07, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.686896 1 O s 1 -0.229345 1 O s 2 0.219593 1 O s Vector 3 Occ=2.000000D+00 E=-5.355946D-01 MO Center= 6.4D-09, 9.0D-02, 1.4D-07, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.399132 1 O pz 9 0.327842 1 O pz 10 0.237586 2 H s 12 -0.237586 3 H s 11 0.178188 2 H s 13 -0.178188 3 H s Vector 4 Occ=2.000000D+00 E=-2.597039D-01 MO Center= 1.7D-07, 3.6D-01, -7.7D-08, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.561818 1 O py 4 0.479834 1 O py 6 0.349345 1 O s Vector 5 Occ=2.000000D+00 E=-2.383787D-01 MO Center= -9.6D-08, 2.4D-01, -1.1D-07, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.629684 1 O px 3 0.523869 1 O px Vector 6 Occ=0.000000D+00 E= 8.676813D-02 MO Center= -2.5D-08, -1.6D-01, 9.8D-07, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.068280 1 O s 11 -0.817000 2 H s 13 -0.816999 3 H s 8 -0.326151 1 O py 4 -0.188327 1 O py Vector 7 Occ=0.000000D+00 E= 2.044928D-01 MO Center= -1.1D-08, -1.6D-01, -1.2D-06, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.075817 2 H s 13 -1.075818 3 H s 9 -0.780932 1 O pz 5 -0.355274 1 O pz Vector 8 Occ=0.000000D+00 E= 8.455190D-01 MO Center= 2.4D-09, -2.0D-01, 1.1D-06, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.923265 2 H s 12 0.923264 3 H s 11 -0.617871 2 H s 13 -0.617870 3 H s 8 0.161817 1 O py Vector 9 Occ=0.000000D+00 E= 1.084615D+00 MO Center= -5.6D-10, -7.5D-03, -7.5D-07, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.959240 2 H s 12 -0.959241 3 H s 11 -0.683060 2 H s 13 0.683060 3 H s 5 -0.422015 1 O pz 9 -0.253089 1 O pz Vector 10 Occ=0.000000D+00 E= 1.456891D+00 MO Center= -5.5D-09, 2.4D-01, -1.1D-07, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.027963 1 O px 7 -0.966770 1 O px Vector 11 Occ=0.000000D+00 E= 1.479216D+00 MO Center= 5.8D-08, 3.1D-01, -9.5D-08, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.032669 1 O py 4 1.026083 1 O py 6 0.162642 1 O s Vector 12 Occ=0.000000D+00 E= 1.791753D+00 MO Center= 2.6D-08, 3.7D-01, -3.8D-08, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.728858 1 O pz 5 -0.999796 1 O pz 10 -0.477796 2 H s 12 0.477796 3 H s 11 -0.418775 2 H s 13 0.418775 3 H s Vector 13 Occ=0.000000D+00 E= 2.711568D+00 MO Center= -3.2D-09, 1.5D-01, -1.8D-07, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.916361 1 O s 2 -1.630672 1 O s 11 -0.393441 2 H s 13 -0.393441 3 H s 8 -0.226610 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 0.455013 -0.000000 -0.000000 -0.061134 -0.000000 2 H -0.000000 -0.226453 1.706186 0.000000 0.030567 0.017109 3 H -0.000000 -0.226453 -1.706186 0.000000 0.030567 -0.017109 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 13 neb: final energy -75.951749704447366 neb: running bead 14 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.507D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223701 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1192981 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9663058514 1.68D-02 9.92D-03 317.9 2 -75.9663391310 7.92D-05 3.37D-05 318.1 Total DFT energy = -75.966339131050 One electron energy = -122.213088016032 Coulomb energy = 44.950213096001 Exchange-Corr. energy = -7.547043999436 Nuclear repulsion energy = 8.843579788418 Numeric. integr. density = 9.999997799923 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.575710D-01 MO Center= 2.2D-08, 1.5D-01, 7.0D-08, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.689402 1 O s 1 -0.228369 1 O s 2 0.218680 1 O s Vector 3 Occ=2.000000D+00 E=-5.156867D-01 MO Center= -5.4D-09, 1.4D-01, -3.6D-08, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.400737 1 O pz 9 0.335078 1 O pz 10 0.234583 2 H s 12 -0.234583 3 H s 11 0.193188 2 H s 13 -0.193188 3 H s Vector 4 Occ=2.000000D+00 E=-2.889732D-01 MO Center= -1.0D-07, 4.6D-01, 1.8D-08, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.518119 1 O py 4 0.458454 1 O py 6 0.420510 1 O s Vector 5 Occ=2.000000D+00 E=-2.469397D-01 MO Center= 4.6D-08, 3.4D-01, 3.1D-08, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.626320 1 O px 3 0.527439 1 O px Vector 6 Occ=0.000000D+00 E= 8.548081D-02 MO Center= 1.5D-08, -1.8D-01, -2.8D-07, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.999723 1 O s 11 -0.807871 2 H s 13 -0.807872 3 H s 8 -0.407783 1 O py 4 -0.234771 1 O py Vector 7 Occ=0.000000D+00 E= 1.892886D-01 MO Center= 7.5D-09, -1.5D-01, 3.4D-07, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.041744 2 H s 13 -1.041743 3 H s 9 -0.758017 1 O pz 5 -0.367270 1 O pz Vector 8 Occ=0.000000D+00 E= 8.975345D-01 MO Center= -4.5D-09, -2.0D-01, -5.8D-07, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.931859 2 H s 12 0.931860 3 H s 11 -0.602657 2 H s 13 -0.602658 3 H s 4 0.197877 1 O py 8 0.165984 1 O py Vector 9 Occ=0.000000D+00 E= 9.946180D-01 MO Center= 1.5D-09, -1.6D-02, 4.8D-07, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.953484 2 H s 12 -0.953483 3 H s 11 -0.750424 2 H s 13 0.750423 3 H s 5 -0.314381 1 O pz 9 -0.250427 1 O pz Vector 10 Occ=0.000000D+00 E= 1.447947D+00 MO Center= 2.5D-09, 3.4D-01, 3.1D-08, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.026136 1 O px 7 -0.968953 1 O px Vector 11 Occ=0.000000D+00 E= 1.494372D+00 MO Center= -4.4D-08, 4.5D-01, 1.9D-08, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.088203 1 O py 4 1.014826 1 O py 10 -0.191209 2 H s 12 -0.191209 3 H s 6 0.168369 1 O s Vector 12 Occ=0.000000D+00 E= 1.710404D+00 MO Center= -1.9D-08, 4.5D-01, 2.4D-08, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.559686 1 O pz 5 -1.023155 1 O pz 11 -0.418043 2 H s 13 0.418042 3 H s 10 -0.335728 2 H s 12 0.335728 3 H s Vector 13 Occ=0.000000D+00 E= 2.710973D+00 MO Center= 3.7D-09, 2.1D-01, 4.7D-08, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.908418 1 O s 2 -1.628393 1 O s 11 -0.367716 2 H s 13 -0.367716 3 H s 8 -0.332090 1 O py 10 -0.195808 2 H s 12 -0.195808 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -0.000000 0.648839 0.000000 0.000000 -0.034971 0.000000 2 H 0.000000 -0.268422 1.634235 -0.000000 0.017486 0.020091 3 H 0.000000 -0.268422 -1.634235 -0.000000 0.017486 -0.020091 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 14 neb: final energy -75.966339131049537 neb: running bead 15 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.558D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223701 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1192981 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9733969768 2.96D-02 1.83D-02 318.6 2 -75.9734791022 1.28D-04 6.06D-05 318.8 Total DFT energy = -75.973479102227 One electron energy = -122.075015996110 Coulomb energy = 44.830817327932 Exchange-Corr. energy = -7.540398056344 Nuclear repulsion energy = 8.811117622295 Numeric. integr. density = 10.000000658803 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.706327D-01 MO Center= -2.1D-08, 1.6D-01, 1.4D-09, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.687448 1 O s 1 -0.226995 1 O s 2 0.217362 1 O s Vector 3 Occ=2.000000D+00 E=-4.977174D-01 MO Center= 7.6D-09, 1.4D-01, -6.4D-10, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.405131 1 O pz 9 0.343376 1 O pz 10 0.231853 2 H s 12 -0.231853 3 H s 11 0.207115 2 H s 13 -0.207115 3 H s Vector 4 Occ=2.000000D+00 E=-3.180050D-01 MO Center= 1.2D-07, 4.7D-01, 5.8D-10, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.482468 1 O py 6 0.464391 1 O s 4 0.441387 1 O py Vector 5 Occ=2.000000D+00 E=-2.546181D-01 MO Center= -5.6D-08, 3.8D-01, 8.9D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623929 1 O px 3 0.529968 1 O px Vector 6 Occ=0.000000D+00 E= 8.665680D-02 MO Center= -2.4D-08, -2.5D-01, -4.4D-09, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.955858 1 O s 11 -0.801229 2 H s 13 -0.801229 3 H s 8 -0.460987 1 O py 4 -0.262891 1 O py Vector 7 Occ=0.000000D+00 E= 1.785264D-01 MO Center= -8.6D-09, -1.9D-01, 5.4D-09, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.034411 2 H s 13 -1.034411 3 H s 9 -0.736078 1 O pz 5 -0.372544 1 O pz Vector 8 Occ=0.000000D+00 E= 9.296132D-01 MO Center= -3.3D-09, -8.0D-02, -3.9D-08, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.941855 2 H s 12 -0.941855 3 H s 11 -0.813171 2 H s 13 0.813171 3 H s 9 -0.240762 1 O pz 5 -0.232864 1 O pz Vector 9 Occ=0.000000D+00 E= 9.553131D-01 MO Center= 1.3D-08, -2.4D-01, 3.7D-08, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.936088 2 H s 12 0.936088 3 H s 11 -0.583700 2 H s 13 -0.583700 3 H s 4 0.288220 1 O py 8 0.150573 1 O py Vector 10 Occ=0.000000D+00 E= 1.440549D+00 MO Center= 2.0D-09, 3.8D-01, 8.9D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024832 1 O px 7 -0.970495 1 O px Vector 11 Occ=0.000000D+00 E= 1.518550D+00 MO Center= 5.7D-08, 5.2D-01, 3.7D-10, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.148526 1 O py 4 -0.993715 1 O py 10 0.286865 2 H s 12 0.286865 3 H s 6 -0.158769 1 O s Vector 12 Occ=0.000000D+00 E= 1.656951D+00 MO Center= 2.3D-08, 4.5D-01, 1.3D-09, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.449397 1 O pz 5 -1.032962 1 O pz 11 -0.441527 2 H s 13 0.441527 3 H s 10 -0.230858 2 H s 12 0.230858 3 H s Vector 13 Occ=0.000000D+00 E= 2.723549D+00 MO Center= -1.0D-08, 2.0D-01, 9.3D-10, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.918909 1 O s 2 -1.626873 1 O s 8 -0.444166 1 O py 11 -0.345730 2 H s 13 -0.345730 3 H s 10 -0.256666 2 H s 12 -0.256666 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 0.715294 0.000000 -0.000000 -0.006406 0.000000 2 H -0.000000 -0.393281 1.525834 0.000000 0.003203 0.007518 3 H -0.000000 -0.393281 -1.525834 0.000000 0.003203 -0.007518 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 15 neb: final energy -75.973479102226676 neb: running bead 16 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.923D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223701 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1192981 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9739578289 3.65D-04 1.55D-04 319.4 Total DFT energy = -75.973957828870 One electron energy = -122.088972641318 Coulomb energy = 44.825593725291 Exchange-Corr. energy = -7.540745434684 Nuclear repulsion energy = 8.830166521841 Numeric. integr. density = 10.000001650802 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.751612D-01 MO Center= 3.9D-08, 9.9D-02, -5.0D-10, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.685673 1 O s 1 -0.226433 1 O s 2 0.216839 1 O s Vector 3 Occ=2.000000D+00 E=-4.931572D-01 MO Center= 3.7D-08, 8.0D-02, 1.3D-09, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.406938 1 O pz 9 0.345732 1 O pz 10 0.231290 2 H s 12 -0.231290 3 H s 11 0.210869 2 H s 13 -0.210869 3 H s Vector 4 Occ=2.000000D+00 E=-3.257785D-01 MO Center= 1.3D-07, 4.2D-01, 1.0D-09, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.474935 1 O s 8 0.473559 1 O py 4 0.437222 1 O py Vector 5 Occ=2.000000D+00 E=-2.565547D-01 MO Center= 7.2D-08, 3.2D-01, 7.0D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623463 1 O px 3 0.530460 1 O px Vector 6 Occ=0.000000D+00 E= 8.724085D-02 MO Center= -5.1D-08, -3.3D-01, 2.8D-09, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.948270 1 O s 11 -0.799954 2 H s 13 -0.799954 3 H s 8 -0.472275 1 O py 4 -0.268318 1 O py Vector 7 Occ=0.000000D+00 E= 1.769394D-01 MO Center= -4.0D-08, -2.6D-01, -5.1D-09, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.039640 2 H s 13 -1.039640 3 H s 9 -0.730611 1 O pz 5 -0.372755 1 O pz Vector 8 Occ=0.000000D+00 E= 9.151669D-01 MO Center= -1.7D-08, -1.6D-01, 1.2D-08, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.938470 2 H s 12 -0.938470 3 H s 11 -0.828687 2 H s 13 0.828687 3 H s 9 -0.240641 1 O pz 5 -0.213707 1 O pz Vector 9 Occ=0.000000D+00 E= 9.726480D-01 MO Center= -4.0D-08, -3.0D-01, -1.2D-08, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.936797 2 H s 12 0.936797 3 H s 11 -0.577424 2 H s 13 -0.577424 3 H s 4 0.315112 1 O py Vector 10 Occ=0.000000D+00 E= 1.438824D+00 MO Center= 9.2D-08, 3.2D-01, 7.0D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024577 1 O px 7 -0.970794 1 O px Vector 11 Occ=0.000000D+00 E= 1.526531D+00 MO Center= 1.2D-07, 4.8D-01, 1.6D-09, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.166585 1 O py 4 -0.985719 1 O py 10 0.315403 2 H s 12 0.315403 3 H s 6 -0.156522 1 O s Vector 12 Occ=0.000000D+00 E= 1.645895D+00 MO Center= 1.1D-07, 3.9D-01, 6.3D-10, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.426529 1 O pz 5 -1.034455 1 O pz 11 -0.453335 2 H s 13 0.453335 3 H s 10 -0.205584 2 H s 12 0.205584 3 H s Vector 13 Occ=0.000000D+00 E= 2.729539D+00 MO Center= 4.9D-08, 1.4D-01, 7.0D-12, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.926477 1 O s 2 -1.626774 1 O s 8 -0.477475 1 O py 11 -0.340440 2 H s 13 -0.340440 3 H s 10 -0.275986 2 H s 12 -0.275986 3 H s 4 0.154104 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 0.612371 0.000000 -0.000000 -0.000782 0.000000 2 H -0.000000 -0.541463 1.488841 0.000000 0.000391 0.000984 3 H -0.000000 -0.541463 -1.488841 0.000000 0.000391 -0.000984 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 16 neb: final energy -75.973957828869885 neb: running bead 17 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.804D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223701 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1192981 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9739655482 1.27D-03 8.03D-04 319.7 2 -75.9739656763 4.10D-05 2.53D-05 319.9 Total DFT energy = -75.973965676254 One electron energy = -122.090462661765 Coulomb energy = 44.824512026101 Exchange-Corr. energy = -7.540743394759 Nuclear repulsion energy = 8.832728354168 Numeric. integr. density = 10.000001561116 Total iterative time = 0.3s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.758079D-01 MO Center= -4.2D-08, 2.7D-02, 5.0D-10, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.685411 1 O s 1 -0.226352 1 O s 2 0.216761 1 O s Vector 3 Occ=2.000000D+00 E=-4.925288D-01 MO Center= 2.1D-08, 7.8D-03, 1.9D-10, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.407172 1 O pz 9 0.346096 1 O pz 10 0.231182 2 H s 12 -0.231182 3 H s 11 0.211431 2 H s 13 -0.211431 3 H s Vector 4 Occ=2.000000D+00 E=-3.268659D-01 MO Center= 3.5D-07, 3.4D-01, 9.0D-10, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.476372 1 O s 8 0.472341 1 O py 4 0.436636 1 O py Vector 5 Occ=2.000000D+00 E=-2.568428D-01 MO Center= -1.7D-07, 2.5D-01, 7.9D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623396 1 O px 3 0.530531 1 O px Vector 6 Occ=0.000000D+00 E= 8.726926D-02 MO Center= -9.0D-08, -4.1D-01, -1.1D-09, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.947172 1 O s 11 -0.799692 2 H s 13 -0.799692 3 H s 8 -0.473778 1 O py 4 -0.269067 1 O py Vector 7 Occ=0.000000D+00 E= 1.767111D-01 MO Center= -2.3D-08, -3.3D-01, 5.1D-10, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.040426 2 H s 13 -1.040426 3 H s 9 -0.729849 1 O pz 5 -0.372785 1 O pz Vector 8 Occ=0.000000D+00 E= 9.132434D-01 MO Center= -9.7D-09, -2.3D-01, -2.6D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.937964 2 H s 12 -0.937964 3 H s 11 -0.830908 2 H s 13 0.830908 3 H s 9 -0.240396 1 O pz 5 -0.211199 1 O pz Vector 9 Occ=0.000000D+00 E= 9.749288D-01 MO Center= 3.5D-08, -3.8D-01, 1.9D-09, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.936810 2 H s 12 0.936810 3 H s 11 -0.576657 2 H s 13 -0.576657 3 H s 4 0.318817 1 O py Vector 10 Occ=0.000000D+00 E= 1.438564D+00 MO Center= 2.8D-08, 2.5D-01, 7.9D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024541 1 O px 7 -0.970837 1 O px Vector 11 Occ=0.000000D+00 E= 1.527648D+00 MO Center= 1.5D-07, 4.1D-01, 9.5D-10, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.169060 1 O py 4 -0.984551 1 O py 10 0.319378 2 H s 12 0.319378 3 H s 6 -0.156123 1 O s Vector 12 Occ=0.000000D+00 E= 1.644471D+00 MO Center= 6.1D-08, 3.2D-01, 9.8D-10, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.423530 1 O pz 5 -1.034624 1 O pz 11 -0.454945 2 H s 13 0.454945 3 H s 10 -0.202311 2 H s 12 0.202311 3 H s Vector 13 Occ=0.000000D+00 E= 2.730323D+00 MO Center= -3.3D-08, 6.7D-02, 4.9D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.927462 1 O s 2 -1.626731 1 O s 8 -0.482056 1 O py 11 -0.339672 2 H s 13 -0.339672 3 H s 10 -0.278676 2 H s 12 -0.278676 3 H s 4 0.155555 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 0.478400 0.000000 0.000000 -0.000080 -0.000000 2 H -0.000000 -0.681506 1.483721 -0.000000 0.000040 0.000034 3 H -0.000000 -0.681506 -1.483721 -0.000000 0.000040 -0.000034 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 17 neb: final energy -75.973965676254053 neb: running bead 18 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.869D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223701 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1192981 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9739654496 1.68D-03 1.06D-03 320.3 2 -75.9739656658 4.94D-06 2.80D-06 320.5 Total DFT energy = -75.973965665788 One electron energy = -122.088782604100 Coulomb energy = 44.823445824810 Exchange-Corr. energy = -7.540660465144 Nuclear repulsion energy = 8.832031578646 Numeric. integr. density = 10.000001546946 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.758491D-01 MO Center= -5.5D-08, -4.5D-02, 5.8D-10, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.685409 1 O s 1 -0.226346 1 O s 2 0.216755 1 O s Vector 3 Occ=2.000000D+00 E=-4.923950D-01 MO Center= 3.0D-08, -6.4D-02, 1.7D-10, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.407194 1 O pz 9 0.346173 1 O pz 10 0.231140 2 H s 12 -0.231140 3 H s 11 0.211537 2 H s 13 -0.211537 3 H s Vector 4 Occ=2.000000D+00 E=-3.270192D-01 MO Center= 4.7D-07, 2.7D-01, 9.7D-10, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.476560 1 O s 8 0.472153 1 O py 4 0.436539 1 O py Vector 5 Occ=2.000000D+00 E=-2.568757D-01 MO Center= -2.2D-07, 1.8D-01, 8.6D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623384 1 O px 3 0.530544 1 O px Vector 6 Occ=0.000000D+00 E= 8.723148D-02 MO Center= -1.2D-07, -4.8D-01, -1.3D-09, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.946830 1 O s 11 -0.799565 2 H s 13 -0.799565 3 H s 8 -0.474025 1 O py 4 -0.269217 1 O py Vector 7 Occ=0.000000D+00 E= 1.766280D-01 MO Center= -3.2D-08, -4.0D-01, 7.6D-10, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.040335 2 H s 13 -1.040335 3 H s 9 -0.729703 1 O pz 5 -0.372811 1 O pz Vector 8 Occ=0.000000D+00 E= 9.129296D-01 MO Center= -1.4D-08, -3.0D-01, -3.2D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.937847 2 H s 12 -0.937847 3 H s 11 -0.831372 2 H s 13 0.831372 3 H s 9 -0.240047 1 O pz 5 -0.210859 1 O pz Vector 9 Occ=0.000000D+00 E= 9.751311D-01 MO Center= 2.0D-08, -4.5D-01, 2.3D-09, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.936738 2 H s 12 0.936738 3 H s 11 -0.576671 2 H s 13 -0.576671 3 H s 4 0.319312 1 O py Vector 10 Occ=0.000000D+00 E= 1.438530D+00 MO Center= 7.3D-08, 1.8D-01, 8.6D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024534 1 O px 7 -0.970845 1 O px Vector 11 Occ=0.000000D+00 E= 1.527834D+00 MO Center= 2.0D-07, 3.4D-01, 1.0D-09, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.169351 1 O py 4 -0.984390 1 O py 10 0.319928 2 H s 12 0.319928 3 H s 6 -0.155902 1 O s Vector 12 Occ=0.000000D+00 E= 1.644279D+00 MO Center= 8.6D-08, 2.5D-01, 1.1D-09, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.423024 1 O pz 5 -1.034637 1 O pz 11 -0.454969 2 H s 13 0.454969 3 H s 10 -0.201929 2 H s 12 0.201929 3 H s Vector 13 Occ=0.000000D+00 E= 2.730356D+00 MO Center= -3.5D-08, -4.9D-03, 5.5D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.927364 1 O s 2 -1.626682 1 O s 8 -0.482636 1 O py 11 -0.339486 2 H s 13 -0.339486 3 H s 10 -0.279009 2 H s 12 -0.279009 3 H s 4 0.155783 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 0.343785 0.000000 0.000000 0.000122 -0.000000 2 H -0.000000 -0.817121 1.483170 -0.000000 -0.000061 -0.000017 3 H -0.000000 -0.817121 -1.483170 -0.000000 -0.000061 0.000017 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 18 neb: final energy -75.973965665788072 neb: running bead 19 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.520D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223701 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1192981 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9739631509 5.12D-03 3.13D-03 320.8 2 -75.9739654975 1.46D-05 1.04D-05 321.0 Total DFT energy = -75.973965497465 One electron energy = -122.093501927433 Coulomb energy = 44.825709118233 Exchange-Corr. energy = -7.540868652111 Nuclear repulsion energy = 8.834695963846 Numeric. integr. density = 10.000001542030 Total iterative time = 0.3s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.759891D-01 MO Center= -1.8D-08, -1.1D-01, 2.5D-09, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.685318 1 O s 1 -0.226331 1 O s 2 0.216741 1 O s Vector 3 Occ=2.000000D+00 E=-4.924705D-01 MO Center= 5.9D-09, -1.3D-01, -9.1D-10, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.407240 1 O pz 9 0.346136 1 O pz 10 0.231192 2 H s 12 -0.231192 3 H s 11 0.211488 2 H s 13 -0.211488 3 H s Vector 4 Occ=2.000000D+00 E=-3.270568D-01 MO Center= 9.0D-08, 2.0D-01, 1.2D-09, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.476664 1 O s 8 0.472138 1 O py 4 0.436543 1 O py Vector 5 Occ=2.000000D+00 E=-2.568968D-01 MO Center= -3.4D-08, 1.1D-01, 1.6D-09, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623391 1 O px 3 0.530535 1 O px Vector 6 Occ=0.000000D+00 E= 8.733437D-02 MO Center= -1.7D-08, -5.5D-01, -9.8D-09, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.947229 1 O s 11 -0.799771 2 H s 13 -0.799771 3 H s 8 -0.474001 1 O py 4 -0.269140 1 O py Vector 7 Occ=0.000000D+00 E= 1.767448D-01 MO Center= -6.3D-09, -4.7D-01, 1.1D-08, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.040868 2 H s 13 -1.040868 3 H s 9 -0.729761 1 O pz 5 -0.372749 1 O pz Vector 8 Occ=0.000000D+00 E= 9.129585D-01 MO Center= -2.7D-09, -3.7D-01, -2.8D-08, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.937935 2 H s 12 -0.937935 3 H s 11 -0.831102 2 H s 13 0.831102 3 H s 9 -0.240789 1 O pz 5 -0.210725 1 O pz Vector 9 Occ=0.000000D+00 E= 9.755125D-01 MO Center= 8.0D-09, -5.2D-01, 2.5D-08, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.936913 2 H s 12 0.936913 3 H s 11 -0.576347 2 H s 13 -0.576347 3 H s 4 0.319537 1 O py Vector 10 Occ=0.000000D+00 E= 1.438523D+00 MO Center= 6.5D-10, 1.1D-01, 1.6D-09, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024539 1 O px 7 -0.970840 1 O px Vector 11 Occ=0.000000D+00 E= 1.527821D+00 MO Center= 4.4D-08, 2.7D-01, 5.1D-10, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.169594 1 O py 4 -0.984330 1 O py 10 0.320117 2 H s 12 0.320117 3 H s 6 -0.156283 1 O s Vector 12 Occ=0.000000D+00 E= 1.644213D+00 MO Center= 1.7D-08, 1.8D-01, 2.4D-09, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.423107 1 O pz 5 -1.034667 1 O pz 11 -0.455524 2 H s 13 0.455524 3 H s 10 -0.201608 2 H s 12 0.201608 3 H s Vector 13 Occ=0.000000D+00 E= 2.730584D+00 MO Center= -7.9D-09, -7.5D-02, 1.7D-09, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.927974 1 O s 2 -1.626783 1 O s 8 -0.482988 1 O py 11 -0.339638 2 H s 13 -0.339638 3 H s 10 -0.279234 2 H s 12 -0.279234 3 H s 4 0.155785 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 0.212175 0.000000 -0.000000 -0.000097 0.000000 2 H -0.000000 -0.948629 1.482540 0.000000 0.000048 -0.000252 3 H -0.000000 -0.948629 -1.482540 0.000000 0.000048 0.000252 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 19 neb: final energy -75.973965497464562 neb: sum0,sum0_old= 1.5648613610150977E-003 7.5701399955203452E-004 1 F 0.25000000000000000 neb: s=g and itm reset to 0 neb: ||,= 1.3756943697202828E-003 7.3004480505588151E-003 neb: running internal beads neb: running bead 2 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.579D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223701 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1192981 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9739555015 4.85D-03 2.70D-03 321.4 2 -75.9739569176 9.01D-06 3.70D-06 321.6 Total DFT energy = -75.973956917641 One electron energy = -122.095879055409 Coulomb energy = 44.825319501224 Exchange-Corr. energy = -7.540928557174 Nuclear repulsion energy = 8.837531193718 Numeric. integr. density = 10.000001430866 Total iterative time = 0.3s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.766032D-01 MO Center= -2.1D-08, 1.1D-01, 4.0D-10, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.685050 1 O s 1 -0.226251 1 O s 2 0.216666 1 O s Vector 3 Occ=2.000000D+00 E=-4.918504D-01 MO Center= 8.2D-09, 1.3D-01, 2.9D-11, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.407486 1 O pz 9 0.346473 1 O pz 10 0.231102 2 H s 12 -0.231102 3 H s 11 0.212019 2 H s 13 -0.212019 3 H s Vector 4 Occ=2.000000D+00 E=-3.280804D-01 MO Center= 1.3D-07, -2.0D-01, 5.2D-10, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 -0.478028 1 O s 8 0.470973 1 O py 4 0.436000 1 O py Vector 5 Occ=2.000000D+00 E=-2.571477D-01 MO Center= -6.0D-08, -1.1D-01, 4.9D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623334 1 O px 3 0.530596 1 O px Vector 6 Occ=0.000000D+00 E= 8.737587D-02 MO Center= -2.6D-08, 5.5D-01, -1.1D-09, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.946245 1 O s 11 -0.799543 2 H s 13 -0.799543 3 H s 8 0.475401 1 O py 4 0.269814 1 O py Vector 7 Occ=0.000000D+00 E= 1.765562D-01 MO Center= -8.8D-09, 4.7D-01, 9.9D-10, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.041738 2 H s 13 -1.041738 3 H s 9 -0.729040 1 O pz 5 -0.372753 1 O pz Vector 8 Occ=0.000000D+00 E= 9.111473D-01 MO Center= -3.8D-09, 3.7D-01, -2.9D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.937451 2 H s 12 -0.937451 3 H s 11 -0.833207 2 H s 13 0.833207 3 H s 9 -0.240623 1 O pz 5 -0.208335 1 O pz Vector 9 Occ=0.000000D+00 E= 9.777434D-01 MO Center= 1.8D-08, 5.2D-01, 2.3D-09, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.936929 2 H s 12 0.936929 3 H s 11 -0.575582 2 H s 13 -0.575582 3 H s 4 -0.323130 1 O py Vector 10 Occ=0.000000D+00 E= 1.438301D+00 MO Center= 3.2D-09, -1.1D-01, 4.9D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024507 1 O px 7 -0.970877 1 O px Vector 11 Occ=0.000000D+00 E= 1.528928D+00 MO Center= 6.1D-08, -2.8D-01, 4.9D-10, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.172009 1 O py 4 -0.983180 1 O py 10 -0.323956 2 H s 12 -0.323956 3 H s 6 0.155936 1 O s Vector 12 Occ=0.000000D+00 E= 1.642894D+00 MO Center= 2.4D-08, -1.8D-01, 6.3D-10, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.420276 1 O pz 5 -1.034821 1 O pz 11 -0.457139 2 H s 13 0.457139 3 H s 10 -0.198463 2 H s 12 0.198463 3 H s Vector 13 Occ=0.000000D+00 E= 2.731392D+00 MO Center= -1.3D-08, 7.4D-02, 3.5D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.928988 1 O s 2 -1.626750 1 O s 8 0.487440 1 O py 11 -0.338909 2 H s 13 -0.338909 3 H s 10 -0.281851 2 H s 12 -0.281851 3 H s 4 -0.157168 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.215415 0.000000 0.000000 -0.000579 -0.000000 2 H -0.000000 0.951162 1.477524 -0.000000 0.000289 -0.001180 3 H -0.000000 0.951162 -1.477524 -0.000000 0.000289 0.001180 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 2 neb: final energy -75.973956917640990 neb: running bead 3 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.585D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223701 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1192981 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9739638305 1.94D-03 1.23D-03 322.0 2 -75.9739641159 4.84D-06 2.89D-06 322.3 Total DFT energy = -75.973964115905 One electron energy = -122.090833925894 Coulomb energy = 44.823809747336 Exchange-Corr. energy = -7.540732794154 Nuclear repulsion energy = 8.833792856807 Numeric. integr. density = 10.000001501092 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.761295D-01 MO Center= -2.2D-08, 4.5D-02, 5.3D-10, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.685280 1 O s 1 -0.226310 1 O s 2 0.216721 1 O s Vector 3 Occ=2.000000D+00 E=-4.921627D-01 MO Center= 8.8D-09, 6.4D-02, 1.4D-10, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.407304 1 O pz 9 0.346300 1 O pz 10 0.231116 2 H s 12 -0.231116 3 H s 11 0.211740 2 H s 13 -0.211740 3 H s Vector 4 Occ=2.000000D+00 E=-3.274418D-01 MO Center= 1.4D-07, -2.7D-01, 8.6D-10, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 -0.477135 1 O s 8 0.471679 1 O py 4 0.436321 1 O py Vector 5 Occ=2.000000D+00 E=-2.569822D-01 MO Center= -6.7D-08, -1.8D-01, 7.7D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623362 1 O px 3 0.530566 1 O px Vector 6 Occ=0.000000D+00 E= 8.727325D-02 MO Center= -2.8D-08, 4.8D-01, -1.2D-09, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.946526 1 O s 11 -0.799522 2 H s 13 -0.799522 3 H s 8 0.474587 1 O py 4 0.269472 1 O py Vector 7 Occ=0.000000D+00 E= 1.765784D-01 MO Center= -9.4D-09, 4.0D-01, 7.8D-10, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.040806 2 H s 13 -1.040806 3 H s 9 -0.729425 1 O pz 5 -0.372799 1 O pz Vector 8 Occ=0.000000D+00 E= 9.122023D-01 MO Center= -4.1D-09, 3.0D-01, -3.0D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.937674 2 H s 12 -0.937674 3 H s 11 -0.832158 2 H s 13 0.832158 3 H s 9 -0.240158 1 O pz 5 -0.209858 1 O pz Vector 9 Occ=0.000000D+00 E= 9.761228D-01 MO Center= 2.0D-08, 4.5D-01, 2.2D-09, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.936787 2 H s 12 0.936787 3 H s 11 -0.576285 2 H s 13 -0.576285 3 H s 4 -0.320815 1 O py Vector 10 Occ=0.000000D+00 E= 1.438438D+00 MO Center= 3.7D-09, -1.8D-01, 7.7D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024523 1 O px 7 -0.970859 1 O px Vector 11 Occ=0.000000D+00 E= 1.528277D+00 MO Center= 6.5D-08, -3.4D-01, 8.8D-10, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.170383 1 O py 4 -0.983914 1 O py 10 -0.321522 2 H s 12 -0.321522 3 H s 6 0.155851 1 O s Vector 12 Occ=0.000000D+00 E= 1.643727D+00 MO Center= 2.5D-08, -2.5D-01, 9.6D-10, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.421895 1 O pz 5 -1.034707 1 O pz 11 -0.455750 2 H s 13 0.455750 3 H s 10 -0.200578 2 H s 12 0.200578 3 H s Vector 13 Occ=0.000000D+00 E= 2.730736D+00 MO Center= -1.3D-08, 5.5D-03, 5.0D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.927915 1 O s 2 -1.626693 1 O s 8 0.484516 1 O py 11 -0.339227 2 H s 13 -0.339227 3 H s 10 -0.280117 2 H s 12 -0.280117 3 H s 4 -0.156343 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.343658 0.000000 0.000000 -0.000346 -0.000000 2 H -0.000000 0.819562 1.480998 -0.000000 0.000173 -0.000446 3 H -0.000000 0.819562 -1.480998 -0.000000 0.000173 0.000446 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 3 neb: final energy -75.973964115904536 neb: running bead 4 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.643D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223701 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1192981 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9739655128 5.35D-04 3.33D-04 323.2 2 -75.9739655367 1.71D-05 9.45D-06 323.4 Total DFT energy = -75.973965536699 One electron energy = -122.089909804924 Coulomb energy = 44.824381837299 Exchange-Corr. energy = -7.540720750899 Nuclear repulsion energy = 8.832283181824 Numeric. integr. density = 10.000001567219 Total iterative time = 1.0s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.757432D-01 MO Center= -2.6D-08, -2.3D-02, 5.5D-10, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.685443 1 O s 1 -0.226361 1 O s 2 0.216768 1 O s Vector 3 Occ=2.000000D+00 E=-4.925795D-01 MO Center= 1.2D-08, -4.5D-03, 9.0D-11, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.407148 1 O pz 9 0.346078 1 O pz 10 0.231179 2 H s 12 -0.231179 3 H s 11 0.211385 2 H s 13 -0.211385 3 H s Vector 4 Occ=2.000000D+00 E=-3.267708D-01 MO Center= 1.9D-07, -3.4D-01, 8.3D-10, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 -0.476247 1 O s 8 0.472447 1 O py 4 0.436679 1 O py Vector 5 Occ=2.000000D+00 E=-2.568181D-01 MO Center= -9.2D-08, -2.5D-01, 7.6D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623402 1 O px 3 0.530524 1 O px Vector 6 Occ=0.000000D+00 E= 8.725683D-02 MO Center= -4.2D-08, 4.1D-01, -1.1D-09, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.947227 1 O s 11 -0.799696 2 H s 13 -0.799696 3 H s 8 0.473655 1 O py 4 0.269014 1 O py Vector 7 Occ=0.000000D+00 E= 1.767190D-01 MO Center= -1.2D-08, 3.4D-01, 6.9D-10, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.040313 2 H s 13 -1.040313 3 H s 9 -0.729908 1 O pz 5 -0.372786 1 O pz Vector 8 Occ=0.000000D+00 E= 9.134041D-01 MO Center= -5.3D-09, 2.3D-01, -2.9D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.938002 2 H s 12 -0.938002 3 H s 11 -0.830739 2 H s 13 0.830739 3 H s 9 -0.240352 1 O pz 5 -0.211423 1 O pz Vector 9 Occ=0.000000D+00 E= 9.746980D-01 MO Center= 2.6D-08, 3.8D-01, 2.1D-09, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.936795 2 H s 12 0.936795 3 H s 11 -0.576751 2 H s 13 -0.576751 3 H s 4 -0.318478 1 O py Vector 10 Occ=0.000000D+00 E= 1.438585D+00 MO Center= 7.2D-09, -2.5D-01, 7.6D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024544 1 O px 7 -0.970833 1 O px Vector 11 Occ=0.000000D+00 E= 1.527550D+00 MO Center= 8.5D-08, -4.1D-01, 8.7D-10, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.168825 1 O py 4 -0.984659 1 O py 10 -0.319020 2 H s 12 -0.319020 3 H s 6 0.156129 1 O s Vector 12 Occ=0.000000D+00 E= 1.644597D+00 MO Center= 3.3D-08, -3.1D-01, 9.5D-10, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.423780 1 O pz 5 -1.034608 1 O pz 11 -0.454759 2 H s 13 0.454759 3 H s 10 -0.202621 2 H s 12 0.202621 3 H s Vector 13 Occ=0.000000D+00 E= 2.730234D+00 MO Center= -1.8D-08, -6.3D-02, 4.9D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.927327 1 O s 2 -1.626726 1 O s 8 0.481630 1 O py 11 -0.339726 2 H s 13 -0.339726 3 H s 10 -0.278425 2 H s 12 -0.278425 3 H s 4 -0.155430 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.471856 0.000000 0.000000 0.000132 -0.000000 2 H -0.000000 0.687535 1.484216 -0.000000 -0.000066 0.000132 3 H -0.000000 0.687535 -1.484217 -0.000000 -0.000066 -0.000132 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 4 neb: final energy -75.973965536699126 neb: running bead 5 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.583D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223701 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1192981 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9739606756 2.92D-03 1.85D-03 323.9 2 -75.9739613337 7.71D-06 5.00D-06 324.2 Total DFT energy = -75.973961333686 One electron energy = -122.088499214769 Coulomb energy = 44.824724658758 Exchange-Corr. energy = -7.540688018249 Nuclear repulsion energy = 8.830501240574 Numeric. integr. density = 10.000001626376 Total iterative time = 0.6s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.753426D-01 MO Center= -2.2D-08, -9.2D-02, 5.1D-10, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.685613 1 O s 1 -0.226413 1 O s 2 0.216817 1 O s Vector 3 Occ=2.000000D+00 E=-4.929858D-01 MO Center= 8.6D-09, -7.3D-02, 1.1D-10, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.406987 1 O pz 9 0.345857 1 O pz 10 0.231239 2 H s 12 -0.231239 3 H s 11 0.211040 2 H s 13 -0.211040 3 H s Vector 4 Occ=2.000000D+00 E=-3.260962D-01 MO Center= 1.4D-07, -4.1D-01, 7.9D-10, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 -0.475345 1 O s 8 0.473215 1 O py 4 0.437040 1 O py Vector 5 Occ=2.000000D+00 E=-2.566518D-01 MO Center= -6.5D-08, -3.2D-01, 7.1D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623440 1 O px 3 0.530484 1 O px Vector 6 Occ=0.000000D+00 E= 8.722661D-02 MO Center= -2.8D-08, 3.4D-01, -1.2D-09, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.947886 1 O s 11 -0.799842 2 H s 13 -0.799842 3 H s 8 0.472719 1 O py 4 0.268562 1 O py Vector 7 Occ=0.000000D+00 E= 1.768486D-01 MO Center= -9.3D-09, 2.7D-01, 8.7D-10, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.039774 2 H s 13 -1.039774 3 H s 9 -0.730384 1 O pz 5 -0.372780 1 O pz Vector 8 Occ=0.000000D+00 E= 9.146107D-01 MO Center= -4.0D-09, 1.6D-01, -3.4D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.938316 2 H s 12 -0.938316 3 H s 11 -0.829356 2 H s 13 0.829356 3 H s 9 -0.240454 1 O pz 5 -0.213014 1 O pz Vector 9 Occ=0.000000D+00 E= 9.732271D-01 MO Center= 1.9D-08, 3.1D-01, 2.6D-09, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.936777 2 H s 12 0.936777 3 H s 11 -0.577257 2 H s 13 -0.577257 3 H s 4 -0.316121 1 O py Vector 10 Occ=0.000000D+00 E= 1.438733D+00 MO Center= 3.5D-09, -3.2D-01, 7.1D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024565 1 O px 7 -0.970809 1 O px Vector 11 Occ=0.000000D+00 E= 1.526828D+00 MO Center= 6.4D-08, -4.8D-01, 8.0D-10, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.167244 1 O py 4 -0.985402 1 O py 10 -0.316502 2 H s 12 -0.316502 3 H s 6 0.156358 1 O s Vector 12 Occ=0.000000D+00 E= 1.645483D+00 MO Center= 2.5D-08, -3.8D-01, 8.9D-10, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.425669 1 O pz 5 -1.034501 1 O pz 11 -0.453712 2 H s 13 0.453712 3 H s 10 -0.204712 2 H s 12 0.204712 3 H s Vector 13 Occ=0.000000D+00 E= 2.729708D+00 MO Center= -1.3D-08, -1.3D-01, 4.7D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.926671 1 O s 2 -1.626747 1 O s 8 0.478711 1 O py 11 -0.340204 2 H s 13 -0.340204 3 H s 10 -0.276713 2 H s 12 -0.276713 3 H s 4 -0.154515 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.601094 0.000000 0.000000 0.000587 -0.000000 2 H -0.000000 0.554467 1.487493 -0.000000 -0.000294 0.000731 3 H -0.000000 0.554467 -1.487493 -0.000000 -0.000294 -0.000731 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 5 neb: final energy -75.973961333686475 neb: running bead 6 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.710D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223701 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1192981 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9728331774 3.83D-02 2.36D-02 324.7 2 -75.9729674492 1.31D-03 5.46D-04 324.9 3 -75.9729676183 4.99D-06 2.75D-06 325.1 Total DFT energy = -75.972967618324 One electron energy = -122.076377905194 Coulomb energy = 44.838114386665 Exchange-Corr. energy = -7.540598509487 Nuclear repulsion energy = 8.805894409692 Numeric. integr. density = 9.999999983397 Total iterative time = 0.8s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.684831D-01 MO Center= -9.5D-08, -1.4D-01, 3.0D-10, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.688120 1 O s 1 -0.227245 1 O s 2 0.217604 1 O s Vector 3 Occ=2.000000D+00 E=-5.000608D-01 MO Center= 1.5D-08, -1.2D-01, 9.0D-11, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.404329 1 O pz 9 0.342203 1 O pz 10 0.232165 2 H s 12 -0.232165 3 H s 11 0.205199 2 H s 13 -0.205199 3 H s Vector 4 Occ=2.000000D+00 E=-3.139990D-01 MO Center= 1.9D-07, -4.5D-01, 5.0D-10, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.487094 1 O py 6 -0.458928 1 O s 4 0.443569 1 O py Vector 5 Occ=2.000000D+00 E=-2.535831D-01 MO Center= 1.8D-10, -3.6D-01, 4.3D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.624193 1 O px 3 0.529689 1 O px Vector 6 Occ=0.000000D+00 E= 8.637642D-02 MO Center= 2.7D-09, 2.6D-01, -8.9D-10, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.960362 1 O s 11 -0.801929 2 H s 13 -0.801929 3 H s 8 0.454776 1 O py 4 0.259804 1 O py Vector 7 Occ=0.000000D+00 E= 1.795809D-01 MO Center= -1.8D-08, 2.0D-01, 6.1D-10, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.033043 2 H s 13 -1.033043 3 H s 9 -0.738957 1 O pz 5 -0.372228 1 O pz Vector 8 Occ=0.000000D+00 E= 9.374733D-01 MO Center= -6.3D-09, 8.8D-02, -1.3D-08, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.943545 2 H s 12 -0.943545 3 H s 11 -0.805039 2 H s 13 0.805039 3 H s 5 -0.243108 1 O pz 9 -0.241203 1 O pz Vector 9 Occ=0.000000D+00 E= 9.467079D-01 MO Center= -1.5D-08, 2.5D-01, 1.3D-08, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.935639 2 H s 12 0.935639 3 H s 11 -0.586755 2 H s 13 -0.586755 3 H s 4 -0.274869 1 O py 8 -0.153037 1 O py Vector 10 Occ=0.000000D+00 E= 1.441498D+00 MO Center= -1.8D-08, -3.6D-01, 4.3D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024976 1 O px 7 -0.970325 1 O px Vector 11 Occ=0.000000D+00 E= 1.514710D+00 MO Center= 1.2D-07, -5.0D-01, 4.9D-10, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.139630 1 O py 4 -0.997392 1 O py 10 -0.272719 2 H s 12 -0.272719 3 H s 6 0.160105 1 O s Vector 12 Occ=0.000000D+00 E= 1.663169D+00 MO Center= 4.6D-08, -4.4D-01, 5.2D-10, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.462077 1 O pz 5 -1.032041 1 O pz 11 -0.436365 2 H s 13 0.436365 3 H s 10 -0.244218 2 H s 12 0.244218 3 H s Vector 13 Occ=0.000000D+00 E= 2.720899D+00 MO Center= -6.8D-09, -1.9D-01, 2.9D-10, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.915827 1 O s 2 -1.626969 1 O s 8 0.427678 1 O py 11 -0.348519 2 H s 13 -0.348519 3 H s 10 -0.247283 2 H s 12 -0.247283 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.674804 0.000000 -0.000000 0.009726 -0.000000 2 H -0.000000 0.409575 1.543523 0.000000 -0.004863 0.010351 3 H -0.000000 0.409575 -1.543523 0.000000 -0.004863 -0.010351 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 6 neb: final energy -75.972967618324105 neb: running bead 7 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.617D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223701 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1192981 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9655988131 2.17D-02 1.28D-02 325.4 2 -75.9656534922 1.22D-04 8.63D-05 325.7 Total DFT energy = -75.965653492188 One electron energy = -122.238318172333 Coulomb energy = 44.966114432919 Exchange-Corr. energy = -7.548151369661 Nuclear repulsion energy = 8.854701616887 Numeric. integr. density = 9.999998113522 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.570612D-01 MO Center= -2.9D-08, -1.4D-01, 2.4D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.689219 1 O s 1 -0.228420 1 O s 2 0.218732 1 O s Vector 3 Occ=2.000000D+00 E=-5.170902D-01 MO Center= 1.0D-08, -1.3D-01, -5.9D-11, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.400643 1 O pz 9 0.334485 1 O pz 10 0.234875 2 H s 12 -0.234875 3 H s 11 0.192142 2 H s 13 -0.192142 3 H s Vector 4 Occ=2.000000D+00 E=-2.871417D-01 MO Center= 2.1D-07, -4.4D-01, 2.1D-10, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.520645 1 O py 4 0.459676 1 O py 6 -0.417208 1 O s Vector 5 Occ=2.000000D+00 E=-2.464676D-01 MO Center= -1.2D-07, -3.3D-01, 2.0D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.626519 1 O px 3 0.527229 1 O px Vector 6 Occ=0.000000D+00 E= 8.568179D-02 MO Center= -3.9D-08, 1.9D-01, -8.4D-10, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.004101 1 O s 11 -0.808780 2 H s 13 -0.808780 3 H s 8 0.403567 1 O py 4 0.232349 1 O py Vector 7 Occ=0.000000D+00 E= 1.903378D-01 MO Center= -1.4D-08, 1.6D-01, 8.8D-10, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.044051 2 H s 13 -1.044051 3 H s 9 -0.759550 1 O pz 5 -0.366578 1 O pz Vector 8 Occ=0.000000D+00 E= 8.944775D-01 MO Center= 1.5D-08, 2.1D-01, -1.6D-09, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.931724 2 H s 12 0.931724 3 H s 11 -0.603119 2 H s 13 -0.603119 3 H s 4 -0.192600 1 O py 8 -0.167237 1 O py Vector 9 Occ=0.000000D+00 E= 9.997975D-01 MO Center= -2.7D-09, 2.1D-02, 1.3D-09, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.954418 2 H s 12 -0.954418 3 H s 11 -0.745597 2 H s 13 0.745597 3 H s 5 -0.320200 1 O pz 9 -0.252654 1 O pz Vector 10 Occ=0.000000D+00 E= 1.448450D+00 MO Center= 1.3D-09, -3.3D-01, 2.0D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.026244 1 O px 7 -0.968824 1 O px Vector 11 Occ=0.000000D+00 E= 1.493071D+00 MO Center= 8.3D-08, -4.3D-01, 2.1D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.084694 1 O py 4 1.015801 1 O py 10 0.185537 2 H s 12 0.185537 3 H s 6 -0.169164 1 O s Vector 12 Occ=0.000000D+00 E= 1.714394D+00 MO Center= 3.5D-08, -4.4D-01, 2.2D-10, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.568832 1 O pz 5 -1.022240 1 O pz 11 -0.418320 2 H s 13 0.418320 3 H s 10 -0.342991 2 H s 12 0.342991 3 H s Vector 13 Occ=0.000000D+00 E= 2.710940D+00 MO Center= -1.1D-08, -2.0D-01, 2.0D-10, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.909345 1 O s 2 -1.628678 1 O s 11 -0.369546 2 H s 13 -0.369546 3 H s 8 0.325577 1 O py 10 -0.192515 2 H s 12 -0.192515 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.624867 0.000000 0.000000 0.037258 -0.000000 2 H -0.000000 0.278590 1.638905 -0.000000 -0.018629 0.019976 3 H -0.000000 0.278590 -1.638905 -0.000000 -0.018629 -0.019976 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 7 neb: final energy -75.965653492188324 neb: running bead 8 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.797D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223701 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1192981 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9499153484 2.89D-02 1.80D-02 326.0 2 -75.9500353357 2.59D-04 1.29D-04 326.3 Total DFT energy = -75.950035335740 One electron energy = -122.625582766114 Coulomb energy = 45.221233078134 Exchange-Corr. energy = -7.564237077744 Nuclear repulsion energy = 9.018551429983 Numeric. integr. density = 10.000000025252 Total iterative time = 0.4s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.452530D-01 MO Center= -6.0D-08, -8.5D-02, 1.4D-10, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.686611 1 O s 1 -0.229453 1 O s 2 0.219700 1 O s Vector 3 Occ=2.000000D+00 E=-5.373841D-01 MO Center= 2.1D-08, -9.1D-02, -2.6D-11, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.399072 1 O pz 9 0.327353 1 O pz 10 0.237764 2 H s 12 -0.237764 3 H s 11 0.176788 2 H s 13 -0.176788 3 H s Vector 4 Occ=2.000000D+00 E=-2.570818D-01 MO Center= 6.2D-07, -3.6D-01, 1.3D-10, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.566264 1 O py 4 0.482026 1 O py 6 -0.340263 1 O s Vector 5 Occ=2.000000D+00 E=-2.375475D-01 MO Center= -4.0D-07, -2.4D-01, 1.0D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.630025 1 O px 3 0.523507 1 O px Vector 6 Occ=0.000000D+00 E= 8.692089D-02 MO Center= -9.9D-08, 1.5D-01, -5.4D-10, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.075228 1 O s 11 -0.817654 2 H s 13 -0.817654 3 H s 8 0.316497 1 O py 4 0.182808 1 O py Vector 7 Occ=0.000000D+00 E= 2.058916D-01 MO Center= -3.6D-08, 1.5D-01, 5.4D-10, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.079331 2 H s 13 -1.079331 3 H s 9 -0.782980 1 O pz 5 -0.353939 1 O pz Vector 8 Occ=0.000000D+00 E= 8.407675D-01 MO Center= -9.9D-10, 1.9D-01, -5.4D-10, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.922062 2 H s 12 0.922062 3 H s 11 -0.619592 2 H s 13 -0.619592 3 H s 8 -0.159216 1 O py Vector 9 Occ=0.000000D+00 E= 1.094164D+00 MO Center= -1.5D-09, 2.3D-03, 3.4D-10, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.958724 2 H s 12 -0.958724 3 H s 11 -0.677430 2 H s 13 0.677430 3 H s 5 -0.433820 1 O pz 9 -0.250298 1 O pz Vector 10 Occ=0.000000D+00 E= 1.457773D+00 MO Center= 1.2D-08, -2.4D-01, 1.0D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.028148 1 O px 7 -0.966548 1 O px Vector 11 Occ=0.000000D+00 E= 1.478270D+00 MO Center= 1.8D-07, -3.0D-01, 1.1D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.026735 1 O py 8 -1.027712 1 O py 6 -0.160245 1 O s Vector 12 Occ=0.000000D+00 E= 1.801548D+00 MO Center= 8.5D-08, -3.6D-01, 1.1D-10, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.748126 1 O pz 5 -0.996407 1 O pz 10 -0.494105 2 H s 12 0.494105 3 H s 11 -0.419273 2 H s 13 0.419273 3 H s Vector 13 Occ=0.000000D+00 E= 2.712014D+00 MO Center= -1.7D-08, -1.5D-01, 1.2D-10, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.917250 1 O s 2 -1.630806 1 O s 11 -0.395803 2 H s 13 -0.395803 3 H s 8 0.216649 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.445479 0.000000 0.000000 0.062440 -0.000000 2 H -0.000000 0.211305 1.711831 -0.000000 -0.031220 0.016343 3 H -0.000000 0.211305 -1.711831 -0.000000 -0.031220 -0.016343 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 8 neb: final energy -75.950035335740182 neb: running bead 9 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.917D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223701 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1192981 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9327249564 1.93D-02 1.31D-02 326.6 2 -75.9327861611 1.53D-04 7.33D-05 326.8 Total DFT energy = -75.932786161075 One electron energy = -122.976463554199 Coulomb energy = 45.450453472507 Exchange-Corr. energy = -7.577305149110 Nuclear repulsion energy = 9.170529069727 Numeric. integr. density = 10.000001965178 Total iterative time = 0.4s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.325871D-01 MO Center= -6.8D-08, -4.2D-02, 1.5D-11, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.684477 1 O s 1 -0.230677 1 O s 2 0.220866 1 O s Vector 3 Occ=2.000000D+00 E=-5.519990D-01 MO Center= 4.3D-08, -5.5D-02, -1.6D-12, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.398888 1 O pz 9 0.325350 1 O pz 10 0.237938 2 H s 12 -0.237938 3 H s 11 0.164509 2 H s 13 -0.164509 3 H s Vector 4 Occ=2.000000D+00 E=-2.357959D-01 MO Center= 1.1D-06, -2.4D-01, 4.3D-11, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.607963 1 O py 4 0.503388 1 O py 6 -0.222692 1 O s Vector 5 Occ=2.000000D+00 E=-2.299000D-01 MO Center= -7.0D-07, -1.4D-01, 2.6D-11, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.633133 1 O px 3 0.520195 1 O px Vector 6 Occ=0.000000D+00 E= 8.880692D-02 MO Center= -1.4D-07, 9.8D-02, -3.2D-12, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.139331 1 O s 11 -0.821602 2 H s 13 -0.821602 3 H s 8 0.201504 1 O py 10 -0.167633 2 H s 12 -0.167633 3 H s Vector 7 Occ=0.000000D+00 E= 2.177328D-01 MO Center= -8.7D-08, 1.1D-01, -2.7D-11, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.110248 2 H s 13 -1.110248 3 H s 9 -0.800699 1 O pz 5 -0.341125 1 O pz Vector 8 Occ=0.000000D+00 E= 8.007988D-01 MO Center= -5.0D-07, 1.3D-01, -2.6D-11, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.908975 2 H s 12 0.908975 3 H s 11 -0.637987 2 H s 13 -0.637987 3 H s Vector 9 Occ=0.000000D+00 E= 1.184678D+00 MO Center= 6.5D-10, -2.6D-03, -7.7D-13, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.938857 2 H s 12 -0.938857 3 H s 11 -0.636678 2 H s 13 0.636678 3 H s 5 -0.551994 1 O pz 9 -0.187095 1 O pz Vector 10 Occ=0.000000D+00 E= 1.465932D+00 MO Center= 5.8D-07, -1.4D-01, 2.6D-11, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.029827 1 O px 7 -0.964515 1 O px Vector 11 Occ=0.000000D+00 E= 1.472801D+00 MO Center= 1.5D-07, -1.8D-01, 3.3D-11, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.030224 1 O py 8 -0.986552 1 O py Vector 12 Occ=0.000000D+00 E= 1.914968D+00 MO Center= 2.1D-07, -2.6D-01, 4.6D-11, r^2= 9.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.948531 1 O pz 5 -0.953364 1 O pz 10 -0.666856 2 H s 12 0.666856 3 H s 11 -0.426232 2 H s 13 0.426232 3 H s Vector 13 Occ=0.000000D+00 E= 2.718410D+00 MO Center= 4.6D-08, -9.2D-02, 1.7D-11, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.924968 1 O s 2 -1.631474 1 O s 11 -0.416008 2 H s 13 -0.416008 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.268020 0.000000 0.000000 0.056263 -0.000000 2 H -0.000000 0.128955 1.756312 -0.000000 -0.028132 0.007014 3 H -0.000000 0.128955 -1.756312 -0.000000 -0.028132 -0.007014 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 9 neb: final energy -75.932786161075398 neb: running bead 10 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.921D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223701 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1192981 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9218880039 4.92D-03 3.46D-03 327.6 2 -75.9218919052 1.43D-05 7.44D-06 327.8 Total DFT energy = -75.921891905244 One electron energy = -123.168261493173 Coulomb energy = 45.575511788986 Exchange-Corr. energy = -7.583676860367 Nuclear repulsion energy = 9.254534659310 Numeric. integr. density = 10.000000783358 Total iterative time = 0.9s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.237802D-01 MO Center= -5.4D-08, -1.2D-02, -1.2D-10, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.683931 1 O s 1 -0.231675 1 O s 2 0.221870 1 O s Vector 3 Occ=2.000000D+00 E=-5.592937D-01 MO Center= 5.6D-08, -1.9D-02, 8.2D-11, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.399144 1 O pz 9 0.326663 1 O pz 10 0.236633 2 H s 12 -0.236633 3 H s 11 0.157351 2 H s 13 -0.157351 3 H s Vector 4 Occ=2.000000D+00 E=-2.263973D-01 MO Center= 8.6D-07, -8.5D-02, -3.2D-11, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.631918 1 O py 4 0.516383 1 O py Vector 5 Occ=2.000000D+00 E=-2.258392D-01 MO Center= -3.6D-07, -4.8D-02, -3.9D-11, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.634839 1 O px 3 0.518372 1 O px Vector 6 Occ=0.000000D+00 E= 9.044263D-02 MO Center= 1.7D-09, 3.4D-02, 4.7D-10, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.175396 1 O s 11 -0.822029 2 H s 13 -0.822029 3 H s 10 -0.179093 2 H s 12 -0.179093 3 H s Vector 7 Occ=0.000000D+00 E= 2.238324D-01 MO Center= -1.2D-07, 3.8D-02, -5.8D-10, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.126727 2 H s 13 -1.126727 3 H s 9 -0.810446 1 O pz 5 -0.333465 1 O pz Vector 8 Occ=0.000000D+00 E= 7.807662D-01 MO Center= -3.0D-07, 4.8D-02, 3.7D-10, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.900157 2 H s 12 0.900157 3 H s 11 -0.650915 2 H s 13 -0.650915 3 H s Vector 9 Occ=0.000000D+00 E= 1.237588D+00 MO Center= 1.6D-09, -1.0D-03, -2.3D-10, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.911055 2 H s 12 -0.911055 3 H s 5 -0.626997 1 O pz 11 -0.622489 2 H s 13 0.622489 3 H s Vector 10 Occ=0.000000D+00 E= 1.470332D+00 MO Center= 3.8D-07, -4.8D-02, -3.9D-11, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.030746 1 O px 7 -0.963394 1 O px Vector 11 Occ=0.000000D+00 E= 1.471086D+00 MO Center= -1.3D-07, -6.1D-02, -3.7D-11, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.030835 1 O py 8 -0.965859 1 O py Vector 12 Occ=0.000000D+00 E= 2.009331D+00 MO Center= 2.9D-07, -9.6D-02, 3.1D-11, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 2.087005 1 O pz 5 -0.917353 1 O pz 10 -0.787547 2 H s 12 0.787547 3 H s 11 -0.433948 2 H s 13 0.433948 3 H s Vector 13 Occ=0.000000D+00 E= 2.723194D+00 MO Center= 2.2D-07, -3.2D-02, -8.3D-11, r^2= 8.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.929103 1 O s 2 -1.631535 1 O s 11 -0.426793 2 H s 13 -0.426793 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.090073 -0.000000 -0.000000 0.022112 -0.000000 2 H -0.000000 0.043604 1.778044 0.000000 -0.011056 -0.000029 3 H -0.000000 0.043604 -1.778044 0.000000 -0.011056 0.000029 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 10 neb: final energy -75.921891905244166 neb: running bead 11 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.920D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223701 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1192981 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9218206315 3.19D-03 2.13D-03 328.2 2 -75.9218221898 7.75D-06 4.19D-06 328.5 Total DFT energy = -75.921822189837 One electron energy = -123.169540470736 Coulomb energy = 45.576323599779 Exchange-Corr. energy = -7.583718766887 Nuclear repulsion energy = 9.255113448007 Numeric. integr. density = 10.000000814482 Total iterative time = 0.6s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.237241D-01 MO Center= -5.4D-08, 1.2D-02, -2.6D-11, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.683929 1 O s 1 -0.231682 1 O s 2 0.221878 1 O s Vector 3 Occ=2.000000D+00 E=-5.593406D-01 MO Center= 5.5D-08, 1.8D-02, 1.1D-11, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.399149 1 O pz 9 0.326677 1 O pz 10 0.236622 2 H s 12 -0.236622 3 H s 11 0.157303 2 H s 13 -0.157303 3 H s Vector 4 Occ=2.000000D+00 E=-2.263469D-01 MO Center= 8.5D-07, 8.3D-02, -2.2D-11, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.632066 1 O py 4 0.516466 1 O py Vector 5 Occ=2.000000D+00 E=-2.258158D-01 MO Center= -3.6D-07, 4.7D-02, -1.6D-11, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.634849 1 O px 3 0.518361 1 O px Vector 6 Occ=0.000000D+00 E= 9.045825D-02 MO Center= 1.7D-09, -3.4D-02, 1.1D-10, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.175628 1 O s 11 -0.822033 2 H s 13 -0.822033 3 H s 10 -0.179160 2 H s 12 -0.179160 3 H s Vector 7 Occ=0.000000D+00 E= 2.238708D-01 MO Center= -1.2D-07, -3.7D-02, -1.1D-10, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.126836 2 H s 13 -1.126836 3 H s 9 -0.810507 1 O pz 5 -0.333415 1 O pz Vector 8 Occ=0.000000D+00 E= 7.806492D-01 MO Center= -3.0D-07, -4.7D-02, 8.6D-11, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.900101 2 H s 12 0.900101 3 H s 11 -0.650993 2 H s 13 -0.650993 3 H s Vector 9 Occ=0.000000D+00 E= 1.237929D+00 MO Center= 1.5D-09, 9.6D-04, -4.9D-11, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.910838 2 H s 12 -0.910838 3 H s 5 -0.627484 1 O pz 11 -0.622417 2 H s 13 0.622417 3 H s Vector 10 Occ=0.000000D+00 E= 1.470358D+00 MO Center= 3.7D-07, 4.7D-02, -1.6D-11, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.030752 1 O px 7 -0.963387 1 O px Vector 11 Occ=0.000000D+00 E= 1.471076D+00 MO Center= -1.3D-07, 6.0D-02, -1.8D-11, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.030837 1 O py 8 -0.965735 1 O py Vector 12 Occ=0.000000D+00 E= 2.010017D+00 MO Center= 2.9D-07, 9.3D-02, -1.1D-11, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 2.087954 1 O pz 5 -0.917096 1 O pz 10 -0.788364 2 H s 12 0.788364 3 H s 11 -0.434022 2 H s 13 0.434022 3 H s Vector 13 Occ=0.000000D+00 E= 2.723228D+00 MO Center= 2.2D-07, 3.1D-02, -2.2D-11, r^2= 8.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.929138 1 O s 2 -1.631537 1 O s 11 -0.426864 2 H s 13 -0.426864 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 0.087880 -0.000000 -0.000000 -0.021602 -0.000000 2 H -0.000000 -0.042607 1.778162 0.000000 0.010801 -0.000084 3 H -0.000000 -0.042607 -1.778162 0.000000 0.010801 0.000084 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 11 neb: final energy -75.921822189836917 neb: running bead 12 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.858D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223701 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1192981 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9325296973 1.51D-02 1.00D-02 328.9 2 -75.9325664668 9.67D-05 4.51D-05 329.2 Total DFT energy = -75.932566466850 One electron energy = -122.982112403805 Coulomb energy = 45.453879536898 Exchange-Corr. energy = -7.577517985122 Nuclear repulsion energy = 9.173184385178 Numeric. integr. density = 10.000001962079 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.324494D-01 MO Center= -1.0D-07, 4.1D-02, -5.2D-11, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.684443 1 O s 1 -0.230695 1 O s 2 0.220885 1 O s Vector 3 Occ=2.000000D+00 E=-5.522003D-01 MO Center= 3.0D-08, 5.4D-02, 2.1D-11, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.398912 1 O pz 9 0.325341 1 O pz 10 0.237936 2 H s 12 -0.237936 3 H s 11 0.164334 2 H s 13 -0.164334 3 H s Vector 4 Occ=2.000000D+00 E=-2.355850D-01 MO Center= 1.2D-06, 2.4D-01, -7.5D-11, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.608469 1 O py 4 0.503659 1 O py 6 0.220700 1 O s Vector 5 Occ=2.000000D+00 E=-2.298198D-01 MO Center= -8.6D-07, 1.4D-01, -5.3D-11, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.633169 1 O px 3 0.520156 1 O px Vector 6 Occ=0.000000D+00 E= 8.888704D-02 MO Center= -1.4D-07, -9.7D-02, 1.1D-09, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.140245 1 O s 11 -0.821710 2 H s 13 -0.821710 3 H s 8 -0.199651 1 O py 10 -0.167838 2 H s 12 -0.167838 3 H s Vector 7 Occ=0.000000D+00 E= 2.178896D-01 MO Center= -6.2D-08, -1.0D-01, -9.8D-10, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.110728 2 H s 13 -1.110728 3 H s 9 -0.800908 1 O pz 5 -0.340936 1 O pz Vector 8 Occ=0.000000D+00 E= 8.003867D-01 MO Center= -3.2D-08, -1.3D-01, 2.1D-10, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.908830 2 H s 12 0.908830 3 H s 11 -0.638122 2 H s 13 -0.638122 3 H s Vector 9 Occ=0.000000D+00 E= 1.185941D+00 MO Center= 4.9D-10, 2.6D-03, -1.8D-10, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.938473 2 H s 12 -0.938473 3 H s 11 -0.636224 2 H s 13 0.636224 3 H s 5 -0.553593 1 O pz 9 -0.186035 1 O pz Vector 10 Occ=0.000000D+00 E= 1.466025D+00 MO Center= 1.3D-08, 1.4D-01, -5.3D-11, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.029847 1 O px 7 -0.964492 1 O px Vector 11 Occ=0.000000D+00 E= 1.472755D+00 MO Center= 2.7D-07, 1.8D-01, -6.6D-11, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.030244 1 O py 8 -0.986102 1 O py Vector 12 Occ=0.000000D+00 E= 1.916629D+00 MO Center= 1.5D-07, 2.5D-01, -5.7D-11, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.951454 1 O pz 5 -0.952654 1 O pz 10 -0.669285 2 H s 12 0.669285 3 H s 11 -0.426495 2 H s 13 0.426495 3 H s Vector 13 Occ=0.000000D+00 E= 2.718556D+00 MO Center= -8.3D-09, 9.2D-02, -7.4D-11, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.925203 1 O s 2 -1.631502 1 O s 11 -0.416304 2 H s 13 -0.416304 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 0.265340 -0.000000 0.000000 -0.055959 0.000000 2 H -0.000000 -0.127794 1.756615 -0.000000 0.027980 0.006788 3 H -0.000000 -0.127794 -1.756615 -0.000000 0.027980 -0.006788 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 12 neb: final energy -75.932566466849977 neb: running bead 13 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.761D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223701 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1194957 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9495913143 2.26D-02 1.45D-02 329.5 2 -75.9496659071 1.73D-04 9.32D-05 329.7 Total DFT energy = -75.949665907113 One electron energy = -122.633179251553 Coulomb energy = 45.226388849405 Exchange-Corr. energy = -7.564540079327 Nuclear repulsion energy = 9.021664574362 Numeric. integr. density = 9.999999954004 Total iterative time = 0.4s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.449635D-01 MO Center= -5.1D-08, 8.4D-02, -1.1D-08, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.686562 1 O s 1 -0.229477 1 O s 2 0.219722 1 O s Vector 3 Occ=2.000000D+00 E=-5.377265D-01 MO Center= 1.7D-08, 9.0D-02, 4.6D-09, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.399052 1 O pz 9 0.327271 1 O pz 10 0.237785 2 H s 12 -0.237785 3 H s 11 0.176507 2 H s 13 -0.176507 3 H s Vector 4 Occ=2.000000D+00 E=-2.565145D-01 MO Center= 5.2D-07, 3.6D-01, -3.9D-09, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.567215 1 O py 4 0.482504 1 O py 6 0.338227 1 O s Vector 5 Occ=2.000000D+00 E=-2.373500D-01 MO Center= -3.4D-07, 2.3D-01, -4.7D-09, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.630095 1 O px 3 0.523433 1 O px Vector 6 Occ=0.000000D+00 E= 8.693481D-02 MO Center= -8.2D-08, -1.5D-01, 4.9D-08, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.076642 1 O s 11 -0.817752 2 H s 13 -0.817752 3 H s 8 -0.314388 1 O py 4 -0.181598 1 O py Vector 7 Occ=0.000000D+00 E= 2.061752D-01 MO Center= -3.0D-08, -1.5D-01, -5.9D-08, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.080008 2 H s 13 -1.080008 3 H s 9 -0.783409 1 O pz 5 -0.353662 1 O pz Vector 8 Occ=0.000000D+00 E= 8.397501D-01 MO Center= 1.1D-08, -1.9D-01, 5.0D-08, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.921781 2 H s 12 0.921781 3 H s 11 -0.620021 2 H s 13 -0.620021 3 H s 8 0.158556 1 O py Vector 9 Occ=0.000000D+00 E= 1.096143D+00 MO Center= -1.2D-09, -2.1D-03, -3.5D-08, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.958548 2 H s 12 -0.958548 3 H s 11 -0.676316 2 H s 13 0.676316 3 H s 5 -0.436330 1 O pz 9 -0.249498 1 O pz Vector 10 Occ=0.000000D+00 E= 1.457978D+00 MO Center= -5.5D-09, 2.3D-01, -4.7D-09, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.028185 1 O px 7 -0.966503 1 O px Vector 11 Occ=0.000000D+00 E= 1.478102D+00 MO Center= 1.6D-07, 3.0D-01, -4.3D-09, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.026863 1 O py 8 -1.026673 1 O py 6 0.159655 1 O s Vector 12 Occ=0.000000D+00 E= 1.803710D+00 MO Center= 7.1D-08, 3.6D-01, -1.3D-09, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.752184 1 O pz 5 -0.995670 1 O pz 10 -0.497615 2 H s 12 0.497615 3 H s 11 -0.419303 2 H s 13 0.419303 3 H s Vector 13 Occ=0.000000D+00 E= 2.712106D+00 MO Center= -1.6D-08, 1.5D-01, -8.1D-09, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.917355 1 O s 2 -1.630819 1 O s 11 -0.396264 2 H s 13 -0.396264 3 H s 8 -0.214529 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 0.441788 -0.000000 0.000000 -0.062634 -0.000000 2 H -0.000000 -0.209742 1.713090 -0.000000 0.031317 0.016220 3 H -0.000000 -0.209742 -1.713090 -0.000000 0.031317 -0.016220 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 13 neb: final energy -75.949665907112575 neb: running bead 14 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.553D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 224064 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1194886 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9652000296 1.59D-02 9.31D-03 330.1 2 -75.9652295864 7.73D-05 5.64D-05 330.4 Total DFT energy = -75.965229586385 One electron energy = -122.246824937751 Coulomb energy = 44.972442680947 Exchange-Corr. energy = -7.548525204882 Nuclear repulsion energy = 8.857677875302 Numeric. integr. density = 9.999998306291 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.566031D-01 MO Center= 2.3D-08, 1.4D-01, -7.4D-09, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.689207 1 O s 1 -0.228459 1 O s 2 0.218770 1 O s Vector 3 Occ=2.000000D+00 E=-5.177353D-01 MO Center= -7.1D-09, 1.3D-01, 4.1D-09, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.400527 1 O pz 9 0.334225 1 O pz 10 0.234962 2 H s 12 -0.234962 3 H s 11 0.191652 2 H s 13 -0.191652 3 H s Vector 4 Occ=2.000000D+00 E=-2.860642D-01 MO Center= -1.5D-07, 4.4D-01, -1.8D-09, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.522077 1 O py 4 0.460369 1 O py 6 0.415209 1 O s Vector 5 Occ=2.000000D+00 E=-2.461565D-01 MO Center= 7.5D-08, 3.3D-01, -3.2D-09, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.626623 1 O px 3 0.527118 1 O px Vector 6 Occ=0.000000D+00 E= 8.563222D-02 MO Center= 2.5D-08, -1.8D-01, 2.6D-08, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.006029 1 O s 11 -0.808981 2 H s 13 -0.808981 3 H s 8 -0.401170 1 O py 4 -0.231037 1 O py Vector 7 Occ=0.000000D+00 E= 1.908009D-01 MO Center= 1.0D-08, -1.6D-01, -3.3D-08, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.044788 2 H s 13 -1.044788 3 H s 9 -0.760357 1 O pz 5 -0.366271 1 O pz Vector 8 Occ=0.000000D+00 E= 8.924363D-01 MO Center= -7.6D-09, -2.1D-01, 5.1D-08, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.931428 2 H s 12 0.931428 3 H s 11 -0.603845 2 H s 13 -0.603845 3 H s 4 0.189560 1 O py 8 0.167339 1 O py Vector 9 Occ=0.000000D+00 E= 1.002542D+00 MO Center= 1.9D-09, -1.9D-02, -4.2D-08, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.954704 2 H s 12 -0.954704 3 H s 11 -0.743319 2 H s 13 0.743319 3 H s 5 -0.323628 1 O pz 9 -0.252745 1 O pz Vector 10 Occ=0.000000D+00 E= 1.448759D+00 MO Center= 8.5D-10, 3.3D-01, -3.2D-09, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.026301 1 O px 7 -0.968757 1 O px Vector 11 Occ=0.000000D+00 E= 1.492404D+00 MO Center= -5.8D-08, 4.3D-01, -2.1D-09, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.082597 1 O py 4 1.016336 1 O py 10 -0.182357 2 H s 12 -0.182357 3 H s 6 0.169210 1 O s Vector 12 Occ=0.000000D+00 E= 1.716867D+00 MO Center= -2.5D-08, 4.3D-01, -2.5D-09, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.573781 1 O pz 5 -1.021665 1 O pz 11 -0.417817 2 H s 13 0.417817 3 H s 10 -0.347465 2 H s 12 0.347465 3 H s Vector 13 Occ=0.000000D+00 E= 2.710705D+00 MO Center= 6.4D-09, 2.0D-01, -4.8D-09, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.909190 1 O s 2 -1.628717 1 O s 11 -0.370343 2 H s 13 -0.370343 3 H s 8 -0.321670 1 O py 10 -0.190538 2 H s 12 -0.190538 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -0.000000 0.620538 -0.000000 0.000000 -0.038285 -0.000000 2 H 0.000000 -0.275226 1.642227 -0.000000 0.019143 0.020182 3 H 0.000000 -0.275226 -1.642227 -0.000000 0.019143 -0.020182 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 14 neb: final energy -75.965229586384581 neb: running bead 15 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.565D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 224043 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1194785 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9726190214 2.81D-02 1.72D-02 330.9 2 -75.9726933816 1.43D-04 1.01D-04 331.1 Total DFT energy = -75.972693381587 One electron energy = -122.096188557656 Coulomb energy = 44.850910388948 Exchange-Corr. energy = -7.541528253366 Nuclear repulsion energy = 8.814113040487 Numeric. integr. density = 9.999999656652 Total iterative time = 0.6s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.679498D-01 MO Center= -2.2D-08, 1.4D-01, -7.5D-11, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.688111 1 O s 1 -0.227317 1 O s 2 0.217674 1 O s Vector 3 Occ=2.000000D+00 E=-5.015811D-01 MO Center= 7.7D-09, 1.2D-01, 2.1D-10, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.404113 1 O pz 9 0.341454 1 O pz 10 0.232533 2 H s 12 -0.232533 3 H s 11 0.204032 2 H s 13 -0.204032 3 H s Vector 4 Occ=2.000000D+00 E=-3.121251D-01 MO Center= 1.3D-07, 4.5D-01, 3.1D-10, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.489417 1 O py 6 0.456471 1 O s 4 0.444700 1 O py Vector 5 Occ=2.000000D+00 E=-2.531581D-01 MO Center= -6.2D-08, 3.5D-01, 1.9D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.624363 1 O px 3 0.529509 1 O px Vector 6 Occ=0.000000D+00 E= 8.665555D-02 MO Center= -2.5D-08, -2.6D-01, 7.3D-10, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.964318 1 O s 11 -0.803108 2 H s 13 -0.803108 3 H s 8 -0.451458 1 O py 4 -0.257902 1 O py Vector 7 Occ=0.000000D+00 E= 1.805730D-01 MO Center= -9.1D-09, -2.0D-01, -1.2D-09, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.034484 2 H s 13 -1.034484 3 H s 9 -0.740625 1 O pz 5 -0.371791 1 O pz Vector 8 Occ=0.000000D+00 E= 9.417808D-01 MO Center= -3.1D-09, -8.5D-02, 7.6D-08, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.944817 2 H s 12 -0.944817 3 H s 11 -0.799812 2 H s 13 0.799812 3 H s 5 -0.247900 1 O pz 9 -0.244474 1 O pz Vector 9 Occ=0.000000D+00 E= 9.436891D-01 MO Center= 1.3D-08, -2.5D-01, -7.6D-08, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.936036 2 H s 12 0.936036 3 H s 11 -0.587001 2 H s 13 -0.587001 3 H s 4 0.268866 1 O py 8 0.155821 1 O py Vector 10 Occ=0.000000D+00 E= 1.441939D+00 MO Center= 1.8D-09, 3.5D-01, 1.9D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.025069 1 O px 7 -0.970215 1 O px Vector 11 Occ=0.000000D+00 E= 1.512748D+00 MO Center= 5.9D-08, 4.9D-01, 3.6D-10, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.135915 1 O py 4 -0.999020 1 O py 10 0.266148 2 H s 12 0.266148 3 H s 6 -0.162054 1 O s Vector 12 Occ=0.000000D+00 E= 1.666068D+00 MO Center= 2.4D-08, 4.3D-01, 2.4D-10, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.469167 1 O pz 5 -1.031657 1 O pz 11 -0.436005 2 H s 13 0.436005 3 H s 10 -0.249913 2 H s 12 0.249913 3 H s Vector 13 Occ=0.000000D+00 E= 2.720444D+00 MO Center= -9.9D-09, 1.9D-01, 2.5D-11, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.916594 1 O s 2 -1.627394 1 O s 8 -0.420598 1 O py 11 -0.350538 2 H s 13 -0.350538 3 H s 10 -0.243356 2 H s 12 -0.243356 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 0.666956 0.000000 -0.000000 -0.012238 -0.000000 2 H -0.000000 -0.404639 1.549849 0.000000 0.006119 0.010815 3 H -0.000000 -0.404639 -1.549849 0.000000 0.006119 -0.010815 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 15 neb: final energy -75.972693381587078 neb: running bead 16 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.605D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 224024 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 955739 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9739585271 1.49D-04 7.60D-05 331.5 Total DFT energy = -75.973958527099 One electron energy = -122.090118477289 Coulomb energy = 44.825994334074 Exchange-Corr. energy = -7.540777613947 Nuclear repulsion energy = 8.830943230063 Numeric. integr. density = 10.000001647405 Total iterative time = 0.2s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.752305D-01 MO Center= 7.0D-10, 9.4D-02, 2.8D-10, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.685632 1 O s 1 -0.226425 1 O s 2 0.216830 1 O s Vector 3 Occ=2.000000D+00 E=-4.931722D-01 MO Center= 1.0D-08, 7.5D-02, 4.9D-10, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.406949 1 O pz 9 0.345742 1 O pz 10 0.231296 2 H s 12 -0.231296 3 H s 11 0.210875 2 H s 13 -0.210875 3 H s Vector 4 Occ=2.000000D+00 E=-3.258293D-01 MO Center= 4.2D-08, 4.1D-01, 9.5D-10, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.474996 1 O s 8 0.473537 1 O py 4 0.437202 1 O py Vector 5 Occ=2.000000D+00 E=-2.565808D-01 MO Center= 1.7D-08, 3.2D-01, 6.5D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623463 1 O px 3 0.530460 1 O px Vector 6 Occ=0.000000D+00 E= 8.726216D-02 MO Center= 9.4D-09, -3.4D-01, -1.4D-09, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.948350 1 O s 11 -0.799997 2 H s 13 -0.799997 3 H s 8 -0.472313 1 O py 4 -0.268326 1 O py Vector 7 Occ=0.000000D+00 E= 1.769562D-01 MO Center= -1.1D-08, -2.6D-01, 3.8D-10, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.039796 2 H s 13 -1.039796 3 H s 9 -0.730603 1 O pz 5 -0.372745 1 O pz Vector 8 Occ=0.000000D+00 E= 9.151122D-01 MO Center= -4.6D-09, -1.6D-01, -2.4D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.938479 2 H s 12 -0.938479 3 H s 11 -0.828683 2 H s 13 0.828683 3 H s 9 -0.240823 1 O pz 5 -0.213600 1 O pz Vector 9 Occ=0.000000D+00 E= 9.728032D-01 MO Center= -3.9D-09, -3.1D-01, 1.9D-09, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.936847 2 H s 12 0.936847 3 H s 11 -0.577316 2 H s 13 -0.577316 3 H s 4 0.315265 1 O py Vector 10 Occ=0.000000D+00 E= 1.438802D+00 MO Center= -3.8D-09, 3.2D-01, 6.5D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024577 1 O px 7 -0.970794 1 O px Vector 11 Occ=0.000000D+00 E= 1.526548D+00 MO Center= 2.0D-08, 4.8D-01, 8.1D-10, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.166715 1 O py 4 -0.985675 1 O py 10 0.315570 2 H s 12 0.315570 3 H s 6 -0.156617 1 O s Vector 12 Occ=0.000000D+00 E= 1.645823D+00 MO Center= 2.9D-08, 3.9D-01, 8.0D-10, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.426466 1 O pz 5 -1.034469 1 O pz 11 -0.453529 2 H s 13 0.453529 3 H s 10 -0.205411 2 H s 12 0.205411 3 H s Vector 13 Occ=0.000000D+00 E= 2.729608D+00 MO Center= 3.0D-08, 1.3D-01, 3.9D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.926668 1 O s 2 -1.626799 1 O s 8 -0.477692 1 O py 11 -0.340460 2 H s 13 -0.340460 3 H s 10 -0.276123 2 H s 12 -0.276123 3 H s 4 0.154147 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 0.604219 0.000000 -0.000000 -0.000830 -0.000000 2 H -0.000000 -0.549762 1.488530 0.000000 0.000415 0.000879 3 H -0.000000 -0.549762 -1.488530 0.000000 0.000415 -0.000879 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.03 | ---------------------------------------- | WALL | 0.00 | 0.03 | ---------------------------------------- neb: finished bead 16 neb: final energy -75.973958527099313 neb: running bead 17 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.657D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 179199 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 955627 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9739650809 1.07D-03 6.71D-04 332.4 2 -75.9739651691 3.50D-05 2.23D-05 332.6 Total DFT energy = -75.973965169131 One electron energy = -122.089538840114 Coulomb energy = 44.824395495821 Exchange-Corr. energy = -7.540709020270 Nuclear repulsion energy = 8.831887195432 Numeric. integr. density = 10.000001582226 Total iterative time = 1.0s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.756643D-01 MO Center= -2.7D-08, 2.5D-02, 5.4D-10, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.685478 1 O s 1 -0.226371 1 O s 2 0.216778 1 O s Vector 3 Occ=2.000000D+00 E=-4.926561D-01 MO Center= 1.2D-08, 6.3D-03, 7.9D-11, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.407117 1 O pz 9 0.346039 1 O pz 10 0.231187 2 H s 12 -0.231187 3 H s 11 0.211320 2 H s 13 -0.211320 3 H s Vector 4 Occ=2.000000D+00 E=-3.266413D-01 MO Center= 2.0D-07, 3.4D-01, 7.7D-10, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.476075 1 O s 8 0.472593 1 O py 4 0.436747 1 O py Vector 5 Occ=2.000000D+00 E=-2.567859D-01 MO Center= -9.7D-08, 2.5D-01, 7.1D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623410 1 O px 3 0.530516 1 O px Vector 6 Occ=0.000000D+00 E= 8.724876D-02 MO Center= -4.6D-08, -4.1D-01, -1.4D-09, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.947344 1 O s 11 -0.799720 2 H s 13 -0.799720 3 H s 8 -0.473478 1 O py 4 -0.268931 1 O py Vector 7 Occ=0.000000D+00 E= 1.767409D-01 MO Center= -1.3D-08, -3.3D-01, 1.1D-09, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.040198 2 H s 13 -1.040198 3 H s 9 -0.729997 1 O pz 5 -0.372786 1 O pz Vector 8 Occ=0.000000D+00 E= 9.136327D-01 MO Center= -5.6D-09, -2.3D-01, -3.7D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.938061 2 H s 12 -0.938061 3 H s 11 -0.830480 2 H s 13 0.830480 3 H s 9 -0.240356 1 O pz 5 -0.211728 1 O pz Vector 9 Occ=0.000000D+00 E= 9.744092D-01 MO Center= 2.7D-08, -3.8D-01, 2.9D-09, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.936789 2 H s 12 0.936789 3 H s 11 -0.576854 2 H s 13 -0.576854 3 H s 4 0.318024 1 O py Vector 10 Occ=0.000000D+00 E= 1.438613D+00 MO Center= 8.5D-09, 2.5D-01, 7.1D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024548 1 O px 7 -0.970828 1 O px Vector 11 Occ=0.000000D+00 E= 1.527412D+00 MO Center= 8.9D-08, 4.1D-01, 7.7D-10, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.168518 1 O py 4 -0.984803 1 O py 10 0.318535 2 H s 12 0.318535 3 H s 6 -0.156166 1 O s Vector 12 Occ=0.000000D+00 E= 1.644766D+00 MO Center= 3.5D-08, 3.2D-01, 8.9D-10, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.424138 1 O pz 5 -1.034587 1 O pz 11 -0.454548 2 H s 13 0.454548 3 H s 10 -0.203026 2 H s 12 0.203026 3 H s Vector 13 Occ=0.000000D+00 E= 2.730129D+00 MO Center= -1.9D-08, 6.5D-02, 4.8D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.927189 1 O s 2 -1.626729 1 O s 8 -0.481065 1 O py 11 -0.339814 2 H s 13 -0.339814 3 H s 10 -0.278093 2 H s 12 -0.278093 3 H s 4 0.155255 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 0.475094 0.000000 0.000000 -0.000216 -0.000000 2 H -0.000000 -0.683569 1.484855 -0.000000 0.000108 0.000251 3 H -0.000000 -0.683569 -1.484855 -0.000000 0.000108 -0.000251 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 17 neb: final energy -75.973965169130608 neb: running bead 18 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.591D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223958 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1194309 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9739646568 1.42D-03 9.00D-04 333.3 2 -75.9739648101 4.51D-05 2.93D-05 333.5 Total DFT energy = -75.973964810052 One electron energy = -122.090626549118 Coulomb energy = 44.823906070885 Exchange-Corr. energy = -7.540731349580 Nuclear repulsion energy = 8.833487017761 Numeric. integr. density = 10.000001516855 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.760551D-01 MO Center= -2.2D-08, -4.4D-02, 5.1D-10, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.685310 1 O s 1 -0.226320 1 O s 2 0.216731 1 O s Vector 3 Occ=2.000000D+00 E=-4.922394D-01 MO Center= 9.0D-09, -6.3D-02, 1.2D-10, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.407273 1 O pz 9 0.346252 1 O pz 10 0.231133 2 H s 12 -0.231133 3 H s 11 0.211674 2 H s 13 -0.211674 3 H s Vector 4 Occ=2.000000D+00 E=-3.273157D-01 MO Center= 1.4D-07, 2.7D-01, 8.2D-10, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.476964 1 O s 8 0.471823 1 O py 4 0.436391 1 O py Vector 5 Occ=2.000000D+00 E=-2.569513D-01 MO Center= -6.9D-08, 1.8D-01, 7.3D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623368 1 O px 3 0.530560 1 O px Vector 6 Occ=0.000000D+00 E= 8.727044D-02 MO Center= -2.9D-08, -4.8D-01, -1.2D-09, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.946657 1 O s 11 -0.799554 2 H s 13 -0.799554 3 H s 8 -0.474411 1 O py 4 -0.269385 1 O py Vector 7 Occ=0.000000D+00 E= 1.766047D-01 MO Center= -9.7D-09, -4.0D-01, 7.5D-10, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.040708 2 H s 13 -1.040708 3 H s 9 -0.729517 1 O pz 5 -0.372799 1 O pz Vector 8 Occ=0.000000D+00 E= 9.124280D-01 MO Center= -4.2D-09, -3.0D-01, -2.9D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.937733 2 H s 12 -0.937733 3 H s 11 -0.831894 2 H s 13 0.831894 3 H s 9 -0.240192 1 O pz 5 -0.210154 1 O pz Vector 9 Occ=0.000000D+00 E= 9.758548D-01 MO Center= 2.1D-08, -4.5D-01, 2.1D-09, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.936788 2 H s 12 0.936788 3 H s 11 -0.576374 2 H s 13 -0.576374 3 H s 4 0.320375 1 O py Vector 10 Occ=0.000000D+00 E= 1.438466D+00 MO Center= 4.1D-09, 1.8D-01, 7.3D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024526 1 O px 7 -0.970855 1 O px Vector 11 Occ=0.000000D+00 E= 1.528141D+00 MO Center= 6.7D-08, 3.4D-01, 8.3D-10, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.170089 1 O py 4 -0.984053 1 O py 10 0.321051 2 H s 12 0.321051 3 H s 6 -0.155898 1 O s Vector 12 Occ=0.000000D+00 E= 1.643890D+00 MO Center= 2.6D-08, 2.5D-01, 9.1D-10, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.422247 1 O pz 5 -1.034688 1 O pz 11 -0.455560 2 H s 13 0.455560 3 H s 10 -0.200962 2 H s 12 0.200962 3 H s Vector 13 Occ=0.000000D+00 E= 2.730641D+00 MO Center= -1.4D-08, -4.1D-03, 4.7D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.927800 1 O s 2 -1.626698 1 O s 8 -0.483973 1 O py 11 -0.339320 2 H s 13 -0.339320 3 H s 10 -0.279798 2 H s 12 -0.279798 3 H s 4 0.156172 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 0.346011 0.000000 0.000000 0.000264 -0.000000 2 H -0.000000 -0.816494 1.481607 -0.000000 -0.000132 -0.000334 3 H -0.000000 -0.816494 -1.481607 -0.000000 -0.000132 0.000334 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 18 neb: final energy -75.973964810051655 neb: running bead 19 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.573D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223916 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1194065 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9739561417 4.85D-03 2.97D-03 333.9 2 -75.9739582333 1.26D-05 7.29D-06 334.2 Total DFT energy = -75.973958233314 One electron energy = -122.090539899905 Coulomb energy = 44.822742398896 Exchange-Corr. energy = -7.540692505585 Nuclear repulsion energy = 8.834531773280 Numeric. integr. density = 10.000001439180 Total iterative time = 0.4s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.764490D-01 MO Center= -2.0D-08, -1.1D-01, -9.5D-11, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.685153 1 O s 1 -0.226267 1 O s 2 0.216682 1 O s Vector 3 Occ=2.000000D+00 E=-4.917618D-01 MO Center= 7.9D-09, -1.3D-01, 2.6D-10, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.407437 1 O pz 9 0.346515 1 O pz 10 0.231042 2 H s 12 -0.231042 3 H s 11 0.212078 2 H s 13 -0.212078 3 H s Vector 4 Occ=2.000000D+00 E=-3.280460D-01 MO Center= 1.2D-07, 2.1D-01, 3.2D-10, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.477920 1 O s 8 0.470981 1 O py 4 0.435990 1 O py Vector 5 Occ=2.000000D+00 E=-2.571266D-01 MO Center= -5.6D-08, 1.1D-01, 2.1D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623325 1 O px 3 0.530605 1 O px Vector 6 Occ=0.000000D+00 E= 8.726038D-02 MO Center= -2.4D-08, -5.5D-01, 9.2D-10, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.945786 1 O s 11 -0.799309 2 H s 13 -0.799309 3 H s 8 -0.475440 1 O py 4 -0.269907 1 O py Vector 7 Occ=0.000000D+00 E= 1.764220D-01 MO Center= -8.4D-09, -4.7D-01, -1.5D-09, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.041137 2 H s 13 -1.041137 3 H s 9 -0.728969 1 O pz 5 -0.372824 1 O pz Vector 8 Occ=0.000000D+00 E= 9.111034D-01 MO Center= -3.7D-09, -3.7D-01, 2.9D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.937351 2 H s 12 -0.937351 3 H s 11 -0.833526 2 H s 13 0.833526 3 H s 9 -0.239787 1 O pz 5 -0.208469 1 O pz Vector 9 Occ=0.000000D+00 E= 9.773249D-01 MO Center= 1.7D-08, -5.2D-01, -2.8D-09, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.936731 2 H s 12 0.936731 3 H s 11 -0.575943 2 H s 13 -0.575943 3 H s 4 0.322897 1 O py Vector 10 Occ=0.000000D+00 E= 1.438306D+00 MO Center= 2.8D-09, 1.1D-01, 2.1D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024502 1 O px 7 -0.970883 1 O px Vector 11 Occ=0.000000D+00 E= 1.528949D+00 MO Center= 5.8D-08, 2.8D-01, 4.7D-10, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.171747 1 O py 4 -0.983242 1 O py 10 0.323766 2 H s 12 0.323766 3 H s 6 -0.155498 1 O s Vector 12 Occ=0.000000D+00 E= 1.642957D+00 MO Center= 2.3D-08, 1.8D-01, 1.8D-10, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.420164 1 O pz 5 -1.034788 1 O pz 11 -0.456522 2 H s 13 0.456522 3 H s 10 -0.198803 2 H s 12 0.198803 3 H s Vector 13 Occ=0.000000D+00 E= 2.731139D+00 MO Center= -1.2D-08, -7.3D-02, 1.5D-11, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.928302 1 O s 2 -1.626635 1 O s 8 -0.487070 1 O py 11 -0.338732 2 H s 13 -0.338732 3 H s 10 -0.281612 2 H s 12 -0.281612 3 H s 4 0.157176 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 0.217106 0.000000 0.000000 0.000832 -0.000000 2 H -0.000000 -0.949630 1.478202 -0.000000 -0.000416 -0.000920 3 H -0.000000 -0.949630 -1.478202 -0.000000 -0.000416 0.000920 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 19 neb: final energy -75.973958233313581 neb: sum0,sum0_old= 7.1975814818993084E-004 7.5701399955203452E-004 2 T 0.25000000000000000 neb: Path Energy # 8 ---------------------------- neb: 1 -75.970000166349976 neb: 2 -75.973956917640990 neb: 3 -75.973964115904536 neb: 4 -75.973965536699126 neb: 5 -75.973961333686475 neb: 6 -75.972967618324105 neb: 7 -75.965653492188324 neb: 8 -75.950035335740182 neb: 9 -75.932786161075398 neb: 10 -75.921891905244166 neb: 11 -75.921822189836917 neb: 12 -75.932566466849977 neb: 13 -75.949665907112575 neb: 14 -75.965229586384581 neb: 15 -75.972693381587078 neb: 16 -75.973958527099313 neb: 17 -75.973965169130608 neb: 18 -75.973964810051655 neb: 19 -75.973958233313581 neb: 20 -75.970000163960066 XYZ FILE for bead_list:bead_list ------------------------------------------ 3 energy= -75.970000166349976 O 0.000000 -0.022939 0.000000 H 0.000000 0.550469 0.754065 H 0.000000 0.550469 -0.754065 3 energy= -75.973956917640990 O 0.000000 -0.113993 0.000000 H -0.000000 0.503333 0.781872 H -0.000000 0.503333 -0.781872 3 energy= -75.973964115904536 O 0.000000 -0.181856 0.000000 H -0.000000 0.433694 0.783710 H -0.000000 0.433694 -0.783710 3 energy= -75.973965536699126 O 0.000000 -0.249695 0.000000 H -0.000000 0.363828 0.785413 H -0.000000 0.363828 -0.785413 3 energy= -75.973961333686475 O 0.000000 -0.318085 0.000000 H -0.000000 0.293411 0.787147 H -0.000000 0.293411 -0.787147 3 energy= -75.972967618324105 O 0.000000 -0.357091 0.000000 H -0.000000 0.216738 0.816797 H -0.000000 0.216738 -0.816797 3 energy= -75.965653492188324 O 0.000000 -0.330665 0.000000 H -0.000000 0.147424 0.867271 H -0.000000 0.147424 -0.867271 3 energy= -75.950035335740182 O 0.000000 -0.235737 0.000000 H -0.000000 0.111818 0.905862 H -0.000000 0.111818 -0.905862 3 energy= -75.932786161075398 O 0.000000 -0.141830 0.000000 H -0.000000 0.068240 0.929400 H -0.000000 0.068240 -0.929400 3 energy= -75.921891905244166 O 0.000000 -0.047665 -0.000000 H -0.000000 0.023074 0.940900 H -0.000000 0.023074 -0.940900 3 energy= -75.921822189836917 O 0.000000 0.046504 -0.000000 H -0.000000 -0.022547 0.940963 H -0.000000 -0.022547 -0.940963 3 energy= -75.932566466849977 O 0.000000 0.140412 -0.000000 H -0.000000 -0.067626 0.929560 H -0.000000 -0.067626 -0.929560 3 energy= -75.949665907112575 O 0.000000 0.233784 -0.000000 H -0.000000 -0.110991 0.906528 H -0.000000 -0.110991 -0.906528 3 energy= -75.965229586384581 O -0.000000 0.328374 -0.000000 H 0.000000 -0.145643 0.869029 H 0.000000 -0.145643 -0.869029 3 energy= -75.972693381587078 O 0.000000 0.352938 0.000000 H -0.000000 -0.214126 0.820145 H -0.000000 -0.214126 -0.820145 3 energy= -75.973958527099313 O 0.000000 0.319739 0.000000 H -0.000000 -0.290921 0.787696 H -0.000000 -0.290921 -0.787696 3 energy= -75.973965169130608 O 0.000000 0.251409 0.000000 H -0.000000 -0.361729 0.785751 H -0.000000 -0.361729 -0.785751 3 energy= -75.973964810051655 O 0.000000 0.183101 0.000000 H -0.000000 -0.432070 0.784032 H -0.000000 -0.432070 -0.784032 3 energy= -75.973958233313581 O 0.000000 0.114887 0.000000 H -0.000000 -0.502522 0.782231 H -0.000000 -0.502522 -0.782231 3 energy= -75.970000163960066 O 0.000000 0.022939 0.000000 H 0.000000 -0.550469 0.754065 H 0.000000 -0.550469 -0.754065 neb: imax,Gmax= 47 1.2809024346558359E-002 NEB Method algorithm = 0 maxiter = 30 nbeads = 20 nhist = 5 natoms = 3 stepsize = 0.500E+00 trust = 0.100E+00 kbeads = 0.100E+01 Gmax tolerance = 0.450E-02 Grms tolerance = 0.300E-02 Xmax tolerance = 0.540E-02 Xrms tolerance = 0.360E-02 Step Intrinsic E Mid-Point E Minimum E Maximum E Gmax Grms Xrms Xmax Walltime ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- -------- @neb 8 -75.960747 -75.921892 -75.973966 -75.921822 0.12809 0.00149 0.00038 0.00237 8631.2 ok ok ok neb: iteration # 9 1 neb: using fixed point neb: ||,= 1.3414154354542171E-003 7.1975814818993084E-004 neb: running internal beads neb: running bead 2 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.573D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223865 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1193802 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9739584506 4.97D-04 2.88D-04 334.9 Total DFT energy = -75.973958450557 One electron energy = -122.094536149784 Coulomb energy = 44.824861660050 Exchange-Corr. energy = -7.540891598361 Nuclear repulsion energy = 8.836607637538 Numeric. integr. density = 10.000001441880 Total iterative time = 0.1s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.765082D-01 MO Center= -2.1D-09, 1.1D-01, 4.2D-10, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.685118 1 O s 1 -0.226264 1 O s 2 0.216681 1 O s Vector 3 Occ=2.000000D+00 E=-4.918731D-01 MO Center= 7.9D-09, 1.3D-01, 3.7D-11, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.407458 1 O pz 9 0.346449 1 O pz 10 0.231086 2 H s 12 -0.231086 3 H s 11 0.212004 2 H s 13 -0.212004 3 H s Vector 4 Occ=2.000000D+00 E=-3.279848D-01 MO Center= 3.8D-08, -2.0D-01, 5.3D-10, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 -0.477929 1 O s 8 0.471018 1 O py 4 0.436044 1 O py Vector 5 Occ=2.000000D+00 E=-2.571173D-01 MO Center= 1.0D-08, -1.1D-01, 5.0D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623334 1 O px 3 0.530596 1 O px Vector 6 Occ=0.000000D+00 E= 8.735258D-02 MO Center= 1.0D-08, 5.5D-01, -1.2D-09, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.946192 1 O s 11 -0.799509 2 H s 13 -0.799509 3 H s 8 0.475305 1 O py 4 0.269785 1 O py Vector 7 Occ=0.000000D+00 E= 1.765474D-01 MO Center= -8.4D-09, 4.7D-01, 9.9D-10, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.041528 2 H s 13 -1.041528 3 H s 9 -0.729089 1 O pz 5 -0.372769 1 O pz Vector 8 Occ=0.000000D+00 E= 9.112983D-01 MO Center= -3.7D-09, 3.7D-01, -2.9D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.937473 2 H s 12 -0.937473 3 H s 11 -0.833095 2 H s 13 0.833095 3 H s 9 -0.240450 1 O pz 5 -0.208559 1 O pz Vector 9 Occ=0.000000D+00 E= 9.774713D-01 MO Center= -1.5D-08, 5.2D-01, 2.3D-09, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.936874 2 H s 12 0.936874 3 H s 11 -0.575734 2 H s 13 -0.575734 3 H s 4 -0.322801 1 O py Vector 10 Occ=0.000000D+00 E= 1.438326D+00 MO Center= 8.7D-09, -1.1D-01, 5.0D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024507 1 O px 7 -0.970877 1 O px Vector 11 Occ=0.000000D+00 E= 1.528840D+00 MO Center= 8.7D-09, -2.8D-01, 5.1D-10, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.171755 1 O py 4 -0.983280 1 O py 10 -0.323583 2 H s 12 -0.323583 3 H s 6 0.155852 1 O s Vector 12 Occ=0.000000D+00 E= 1.643026D+00 MO Center= 2.3D-08, -1.8D-01, 6.5D-10, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.420488 1 O pz 5 -1.034801 1 O pz 11 -0.456862 2 H s 13 0.456862 3 H s 10 -0.198801 2 H s 12 0.198801 3 H s Vector 13 Occ=0.000000D+00 E= 2.731272D+00 MO Center= 2.9D-08, 7.4D-02, 3.6D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.928744 1 O s 2 -1.626727 1 O s 8 0.486987 1 O py 11 -0.338930 2 H s 13 -0.338930 3 H s 10 -0.281574 2 H s 12 -0.281574 3 H s 4 -0.157052 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.215090 0.000000 -0.000000 -0.000557 -0.000000 2 H -0.000000 0.951036 1.478103 0.000000 0.000279 -0.001024 3 H -0.000000 0.951036 -1.478103 0.000000 0.000279 0.001024 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 2 neb: final energy -75.973958450556779 neb: running bead 3 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.579D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223817 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 954817 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9739643911 2.22D-04 1.39D-04 336.1 Total DFT energy = -75.973964391052 One electron energy = -122.090675052321 Coulomb energy = 44.823768317412 Exchange-Corr. energy = -7.540729290486 Nuclear repulsion energy = 8.833671634343 Numeric. integr. density = 10.000001505844 Total iterative time = 1.0s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.761079D-01 MO Center= -1.6D-09, 4.5D-02, 5.1D-10, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.685303 1 O s 1 -0.226315 1 O s 2 0.216726 1 O s Vector 3 Occ=2.000000D+00 E=-4.921938D-01 MO Center= 8.2D-09, 6.4D-02, 1.3D-10, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.407290 1 O pz 9 0.346287 1 O pz 10 0.231108 2 H s 12 -0.231108 3 H s 11 0.211732 2 H s 13 -0.211732 3 H s Vector 4 Occ=2.000000D+00 E=-3.274033D-01 MO Center= 3.8D-08, -2.7D-01, 9.2D-10, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 -0.477103 1 O s 8 0.471700 1 O py 4 0.436340 1 O py Vector 5 Occ=2.000000D+00 E=-2.569781D-01 MO Center= 1.1D-08, -1.8D-01, 7.9D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623362 1 O px 3 0.530566 1 O px Vector 6 Occ=0.000000D+00 E= 8.727069D-02 MO Center= 1.0D-08, 4.8D-01, 4.4D-09, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.946549 1 O s 11 -0.799529 2 H s 13 -0.799529 3 H s 8 0.474536 1 O py 4 0.269454 1 O py Vector 7 Occ=0.000000D+00 E= 1.765858D-01 MO Center= -8.8D-09, 4.0D-01, -4.6D-09, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.040764 2 H s 13 -1.040764 3 H s 9 -0.729459 1 O pz 5 -0.372803 1 O pz Vector 8 Occ=0.000000D+00 E= 9.122850D-01 MO Center= -3.8D-09, 3.0D-01, -4.4D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.937699 2 H s 12 -0.937699 3 H s 11 -0.832061 2 H s 13 0.832061 3 H s 9 -0.240161 1 O pz 5 -0.209960 1 O pz Vector 9 Occ=0.000000D+00 E= 9.760233D-01 MO Center= -1.2D-08, 4.5D-01, 3.5D-09, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.936782 2 H s 12 0.936782 3 H s 11 -0.576324 2 H s 13 -0.576324 3 H s 4 -0.320667 1 O py Vector 10 Occ=0.000000D+00 E= 1.438442D+00 MO Center= 7.2D-09, -1.8D-01, 7.9D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024523 1 O px 7 -0.970859 1 O px Vector 11 Occ=0.000000D+00 E= 1.528219D+00 MO Center= 1.1D-08, -3.4D-01, 2.1D-10, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.170279 1 O py 4 -0.983959 1 O py 10 -0.321349 2 H s 12 -0.321349 3 H s 6 0.155859 1 O s Vector 12 Occ=0.000000D+00 E= 1.643781D+00 MO Center= 2.4D-08, -2.5D-01, 1.7D-09, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.422024 1 O pz 5 -1.034701 1 O pz 11 -0.455681 2 H s 13 0.455681 3 H s 10 -0.200722 2 H s 12 0.200722 3 H s Vector 13 Occ=0.000000D+00 E= 2.730693D+00 MO Center= 2.8D-08, 5.5D-03, 3.0D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.927872 1 O s 2 -1.626694 1 O s 8 0.484318 1 O py 11 -0.339261 2 H s 13 -0.339261 3 H s 10 -0.280000 2 H s 12 -0.280000 3 H s 4 -0.156281 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.343612 0.000000 -0.000000 -0.000285 -0.000000 2 H -0.000000 0.819346 1.481224 0.000000 0.000143 -0.000404 3 H -0.000000 0.819346 -1.481224 0.000000 0.000143 0.000404 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.23 | ---------------------------------------- neb: finished bead 3 neb: final energy -75.973964391052448 neb: running bead 4 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.593D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223699 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1192900 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9739655603 6.72D-05 3.70D-05 338.5 Total DFT energy = -75.973965560274 One electron energy = -122.089855303166 Coulomb energy = 44.824357036136 Exchange-Corr. energy = -7.540718827316 Nuclear repulsion energy = 8.832251534072 Numeric. integr. density = 10.000001566030 Total iterative time = 1.1s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.757445D-01 MO Center= 4.0D-10, -2.4D-02, 5.5D-10, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.685439 1 O s 1 -0.226360 1 O s 2 0.216768 1 O s Vector 3 Occ=2.000000D+00 E=-4.925667D-01 MO Center= 9.2D-09, -4.8D-03, 1.0D-10, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.407152 1 O pz 9 0.346081 1 O pz 10 0.231182 2 H s 12 -0.231182 3 H s 11 0.211387 2 H s 13 -0.211387 3 H s Vector 4 Occ=2.000000D+00 E=-3.267801D-01 MO Center= 4.3D-08, -3.4D-01, 8.4D-10, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 -0.476253 1 O s 8 0.472441 1 O py 4 0.436674 1 O py Vector 5 Occ=2.000000D+00 E=-2.568171D-01 MO Center= 1.1D-08, -2.5D-01, 7.7D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623402 1 O px 3 0.530524 1 O px Vector 6 Occ=0.000000D+00 E= 8.725579D-02 MO Center= 7.4D-09, 4.1D-01, -1.1D-09, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.947211 1 O s 11 -0.799690 2 H s 13 -0.799690 3 H s 8 0.473670 1 O py 4 0.269020 1 O py Vector 7 Occ=0.000000D+00 E= 1.767146D-01 MO Center= -9.9D-09, 3.4D-01, 6.6D-10, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.040313 2 H s 13 -1.040313 3 H s 9 -0.729896 1 O pz 5 -0.372786 1 O pz Vector 8 Occ=0.000000D+00 E= 9.133787D-01 MO Center= -4.3D-09, 2.3D-01, -2.8D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.937992 2 H s 12 -0.937992 3 H s 11 -0.830775 2 H s 13 0.830775 3 H s 9 -0.240334 1 O pz 5 -0.211396 1 O pz Vector 9 Occ=0.000000D+00 E= 9.747198D-01 MO Center= -1.0D-08, 3.8D-01, 2.0D-09, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.936793 2 H s 12 0.936793 3 H s 11 -0.576747 2 H s 13 -0.576747 3 H s 4 -0.318518 1 O py Vector 10 Occ=0.000000D+00 E= 1.438586D+00 MO Center= 5.9D-09, -2.5D-01, 7.7D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024544 1 O px 7 -0.970833 1 O px Vector 11 Occ=0.000000D+00 E= 1.527569D+00 MO Center= 1.5D-08, -4.1D-01, 8.9D-10, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.168851 1 O py 4 -0.984647 1 O py 10 -0.319067 2 H s 12 -0.319067 3 H s 6 0.156116 1 O s Vector 12 Occ=0.000000D+00 E= 1.644583D+00 MO Center= 2.7D-08, -3.1D-01, 9.6D-10, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.423738 1 O pz 5 -1.034609 1 O pz 11 -0.454766 2 H s 13 0.454766 3 H s 10 -0.202584 2 H s 12 0.202584 3 H s Vector 13 Occ=0.000000D+00 E= 2.730243D+00 MO Center= 3.0D-08, -6.3D-02, 5.0D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.927324 1 O s 2 -1.626723 1 O s 8 0.481682 1 O py 11 -0.339711 2 H s 13 -0.339711 3 H s 10 -0.278455 2 H s 12 -0.278455 3 H s 4 -0.155448 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.472434 0.000000 -0.000000 0.000104 -0.000000 2 H -0.000000 0.687041 1.484163 0.000000 -0.000052 0.000127 3 H -0.000000 0.687041 -1.484163 0.000000 -0.000052 -0.000127 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 4 neb: final energy -75.973965560274110 neb: running bead 5 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.579D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223663 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1192758 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9739610775 1.30D-04 8.01D-05 338.9 Total DFT energy = -75.973961077513 One electron energy = -122.088569994725 Coulomb energy = 44.824760615527 Exchange-Corr. energy = -7.540690775567 Nuclear repulsion energy = 8.830539077251 Numeric. integr. density = 10.000001628502 Total iterative time = 0.1s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.753384D-01 MO Center= -1.8D-09, -9.3D-02, 5.1D-10, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.685622 1 O s 1 -0.226415 1 O s 2 0.216819 1 O s Vector 3 Occ=2.000000D+00 E=-4.930093D-01 MO Center= 8.3D-09, -7.4D-02, 1.2D-10, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.406979 1 O pz 9 0.345850 1 O pz 10 0.231235 2 H s 12 -0.231235 3 H s 11 0.211036 2 H s 13 -0.211036 3 H s Vector 4 Occ=2.000000D+00 E=-3.260774D-01 MO Center= 3.9D-08, -4.1D-01, 8.0D-10, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 -0.475332 1 O s 8 0.473226 1 O py 4 0.437051 1 O py Vector 5 Occ=2.000000D+00 E=-2.566529D-01 MO Center= 1.2D-08, -3.2D-01, 7.2D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623440 1 O px 3 0.530484 1 O px Vector 6 Occ=0.000000D+00 E= 8.722787D-02 MO Center= 9.9D-09, 3.4D-01, 9.5D-10, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.947914 1 O s 11 -0.799852 2 H s 13 -0.799852 3 H s 8 0.472690 1 O py 4 0.268551 1 O py Vector 7 Occ=0.000000D+00 E= 1.768565D-01 MO Center= -9.0D-09, 2.7D-01, -1.3D-09, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.039771 2 H s 13 -1.039771 3 H s 9 -0.730407 1 O pz 5 -0.372781 1 O pz Vector 8 Occ=0.000000D+00 E= 9.146601D-01 MO Center= -3.8D-09, 1.6D-01, -3.8D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.938335 2 H s 12 -0.938335 3 H s 11 -0.829289 2 H s 13 0.829289 3 H s 9 -0.240483 1 O pz 5 -0.213069 1 O pz Vector 9 Occ=0.000000D+00 E= 9.731818D-01 MO Center= -1.3D-08, 3.1D-01, 3.0D-09, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.936781 2 H s 12 0.936781 3 H s 11 -0.577268 2 H s 13 -0.577268 3 H s 4 -0.316043 1 O py Vector 10 Occ=0.000000D+00 E= 1.438732D+00 MO Center= 7.3D-09, -3.2D-01, 7.2D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024565 1 O px 7 -0.970809 1 O px Vector 11 Occ=0.000000D+00 E= 1.526791D+00 MO Center= 1.1D-08, -4.8D-01, 8.3D-10, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.167193 1 O py 4 -0.985426 1 O py 10 -0.316409 2 H s 12 -0.316409 3 H s 6 0.156378 1 O s Vector 12 Occ=0.000000D+00 E= 1.645510D+00 MO Center= 2.4D-08, -3.8D-01, 9.2D-10, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.425750 1 O pz 5 -1.034499 1 O pz 11 -0.453694 2 H s 13 0.453694 3 H s 10 -0.204785 2 H s 12 0.204785 3 H s Vector 13 Occ=0.000000D+00 E= 2.729690D+00 MO Center= 2.9D-08, -1.3D-01, 3.9D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.926670 1 O s 2 -1.626752 1 O s 8 0.478609 1 O py 11 -0.340230 2 H s 13 -0.340230 3 H s 10 -0.276654 2 H s 12 -0.276654 3 H s 4 -0.154479 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.602014 0.000000 -0.000000 0.000637 -0.000000 2 H -0.000000 0.553386 1.487600 0.000000 -0.000319 0.000744 3 H -0.000000 0.553386 -1.487600 0.000000 -0.000319 -0.000744 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 5 neb: final energy -75.973961077512683 neb: running bead 6 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.937D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223633 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1192566 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9730861957 3.87D-03 2.44D-03 340.3 2 -75.9730875541 1.17D-05 6.99D-06 340.5 Total DFT energy = -75.973087554095 One electron energy = -122.075513740051 Coulomb energy = 44.836316376787 Exchange-Corr. energy = -7.540533871566 Nuclear repulsion energy = 8.806643680735 Numeric. integr. density = 10.000000140625 Total iterative time = 1.2s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.689133D-01 MO Center= -7.2D-08, -1.5D-01, 3.5D-10, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.687993 1 O s 1 -0.227195 1 O s 2 0.217556 1 O s Vector 3 Occ=2.000000D+00 E=-4.995674D-01 MO Center= 3.8D-08, -1.3D-01, 5.9D-11, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.404490 1 O pz 9 0.342448 1 O pz 10 0.232097 2 H s 12 -0.232097 3 H s 11 0.205597 2 H s 13 -0.205597 3 H s Vector 4 Occ=2.000000D+00 E=-3.148283D-01 MO Center= 6.3D-07, -4.6D-01, 5.1D-10, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.486129 1 O py 6 -0.460065 1 O s 4 0.443113 1 O py Vector 5 Occ=2.000000D+00 E=-2.537959D-01 MO Center= -2.9D-07, -3.6D-01, 4.5D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.624136 1 O px 3 0.529750 1 O px Vector 6 Occ=0.000000D+00 E= 8.643055D-02 MO Center= -1.4D-07, 2.6D-01, -1.3D-10, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.959379 1 O s 11 -0.801774 2 H s 13 -0.801774 3 H s 8 0.456092 1 O py 4 0.260465 1 O py Vector 7 Occ=0.000000D+00 E= 1.793466D-01 MO Center= -4.4D-08, 2.0D-01, -4.8D-11, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.033244 2 H s 13 -1.033244 3 H s 9 -0.738352 1 O pz 5 -0.372305 1 O pz Vector 8 Occ=0.000000D+00 E= 9.358126D-01 MO Center= -1.6D-08, 8.8D-02, -8.3D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.943193 2 H s 12 -0.943193 3 H s 11 -0.806749 2 H s 13 0.806749 3 H s 5 -0.240958 1 O pz 9 -0.241066 1 O pz Vector 9 Occ=0.000000D+00 E= 9.484701D-01 MO Center= 3.4D-08, 2.5D-01, 7.7D-09, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.935732 2 H s 12 0.935732 3 H s 11 -0.586140 2 H s 13 -0.586140 3 H s 4 -0.277613 1 O py 8 -0.152518 1 O py Vector 10 Occ=0.000000D+00 E= 1.441301D+00 MO Center= 5.2D-08, -3.6D-01, 4.5D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024945 1 O px 7 -0.970362 1 O px Vector 11 Occ=0.000000D+00 E= 1.515499D+00 MO Center= 2.5D-07, -5.0D-01, 5.0D-10, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.141454 1 O py 4 -0.996652 1 O py 10 -0.275628 2 H s 12 -0.275628 3 H s 6 0.159810 1 O s Vector 12 Occ=0.000000D+00 E= 1.661852D+00 MO Center= 1.2D-07, -4.4D-01, 5.6D-10, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.459380 1 O pz 5 -1.032241 1 O pz 11 -0.437371 2 H s 13 0.437371 3 H s 10 -0.241426 2 H s 12 0.241426 3 H s Vector 13 Occ=0.000000D+00 E= 2.721422D+00 MO Center= -2.9D-08, -1.9D-01, 3.1D-10, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.916405 1 O s 2 -1.626943 1 O s 8 0.431064 1 O py 11 -0.347929 2 H s 13 -0.347929 3 H s 10 -0.249198 2 H s 12 -0.249198 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.681208 0.000000 0.000000 0.009005 -0.000000 2 H -0.000000 0.408260 1.539937 -0.000000 -0.004503 0.009799 3 H -0.000000 0.408260 -1.539937 -0.000000 -0.004503 -0.009799 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 6 neb: final energy -75.973087554095144 neb: running bead 7 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.621D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223619 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1192525 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9658464288 2.73D-03 1.60D-03 340.8 2 -75.9658472611 9.16D-06 5.44D-06 341.1 Total DFT energy = -75.965847261118 One electron energy = -122.232706474231 Coulomb energy = 44.962468999192 Exchange-Corr. energy = -7.547910052672 Nuclear repulsion energy = 8.852300266594 Numeric. integr. density = 9.999998024332 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.572178D-01 MO Center= -2.9D-08, -1.4D-01, 2.5D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.689247 1 O s 1 -0.228403 1 O s 2 0.218715 1 O s Vector 3 Occ=2.000000D+00 E=-5.167273D-01 MO Center= 1.0D-08, -1.3D-01, -5.8D-11, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.400678 1 O pz 9 0.334637 1 O pz 10 0.234807 2 H s 12 -0.234807 3 H s 11 0.192409 2 H s 13 -0.192409 3 H s Vector 4 Occ=2.000000D+00 E=-2.876326D-01 MO Center= 2.2D-07, -4.5D-01, 2.1D-10, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.519974 1 O py 4 0.459359 1 O py 6 -0.418086 1 O s Vector 5 Occ=2.000000D+00 E=-2.465881D-01 MO Center= -1.2D-07, -3.3D-01, 2.1D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.626466 1 O px 3 0.527284 1 O px Vector 6 Occ=0.000000D+00 E= 8.566127D-02 MO Center= -4.1D-08, 1.9D-01, -8.4D-10, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.003041 1 O s 11 -0.808601 2 H s 13 -0.808601 3 H s 8 0.404692 1 O py 4 0.232971 1 O py Vector 7 Occ=0.000000D+00 E= 1.900823D-01 MO Center= -1.4D-08, 1.6D-01, 8.9D-10, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.043536 2 H s 13 -1.043536 3 H s 9 -0.759150 1 O pz 5 -0.366745 1 O pz Vector 8 Occ=0.000000D+00 E= 8.953700D-01 MO Center= 1.5D-08, 2.1D-01, -1.7D-09, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.931806 2 H s 12 0.931806 3 H s 11 -0.602902 2 H s 13 -0.602902 3 H s 4 -0.194040 1 O py 8 -0.167018 1 O py Vector 9 Occ=0.000000D+00 E= 9.984236D-01 MO Center= -2.8D-09, 2.1D-02, 1.3D-09, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.954211 2 H s 12 -0.954211 3 H s 11 -0.746817 2 H s 13 0.746817 3 H s 5 -0.318586 1 O pz 9 -0.252279 1 O pz Vector 10 Occ=0.000000D+00 E= 1.448325D+00 MO Center= 1.7D-09, -3.3D-01, 2.1D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.026216 1 O px 7 -0.968859 1 O px Vector 11 Occ=0.000000D+00 E= 1.493427D+00 MO Center= 8.4D-08, -4.3D-01, 2.1D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.085671 1 O py 4 1.015539 1 O py 10 0.187070 2 H s 12 0.187070 3 H s 6 -0.169027 1 O s Vector 12 Occ=0.000000D+00 E= 1.713282D+00 MO Center= 3.6D-08, -4.4D-01, 2.3D-10, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.566378 1 O pz 5 -1.022504 1 O pz 11 -0.418368 2 H s 13 0.418368 3 H s 10 -0.340939 2 H s 12 0.340939 3 H s Vector 13 Occ=0.000000D+00 E= 2.711005D+00 MO Center= -1.1D-08, -2.0D-01, 2.0D-10, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.909219 1 O s 2 -1.628624 1 O s 11 -0.369092 2 H s 13 -0.369092 3 H s 8 0.327389 1 O py 10 -0.193431 2 H s 12 -0.193431 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.628682 0.000000 0.000000 0.036668 -0.000000 2 H -0.000000 0.278508 1.637508 -0.000000 -0.018334 0.019962 3 H -0.000000 0.278508 -1.637508 -0.000000 -0.018334 -0.019962 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 7 neb: final energy -75.965847261117744 neb: running bead 8 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.798D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223593 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1192404 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9502917021 2.81D-03 1.79D-03 341.5 2 -75.9502927803 1.18D-05 7.18D-06 341.8 Total DFT energy = -75.950292780255 One electron energy = -122.619807425097 Coulomb energy = 45.217694013344 Exchange-Corr. energy = -7.564024746594 Nuclear repulsion energy = 9.015845378092 Numeric. integr. density = 10.000000076437 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.453924D-01 MO Center= -6.0D-08, -8.5D-02, 1.3D-10, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.686658 1 O s 1 -0.229437 1 O s 2 0.219684 1 O s Vector 3 Occ=2.000000D+00 E=-5.370901D-01 MO Center= 2.1D-08, -9.1D-02, -3.8D-11, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.399080 1 O pz 9 0.327441 1 O pz 10 0.237725 2 H s 12 -0.237725 3 H s 11 0.176997 2 H s 13 -0.176997 3 H s Vector 4 Occ=2.000000D+00 E=-2.574377D-01 MO Center= 6.2D-07, -3.6D-01, 1.3D-10, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.565615 1 O py 4 0.481718 1 O py 6 -0.341568 1 O s Vector 5 Occ=2.000000D+00 E=-2.376364D-01 MO Center= -4.0D-07, -2.4D-01, 1.0D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.629970 1 O px 3 0.523565 1 O px Vector 6 Occ=0.000000D+00 E= 8.689583D-02 MO Center= -9.9D-08, 1.5D-01, -4.4D-10, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.074190 1 O s 11 -0.817553 2 H s 13 -0.817553 3 H s 8 0.317925 1 O py 4 0.183609 1 O py Vector 7 Occ=0.000000D+00 E= 2.056881D-01 MO Center= -3.7D-08, 1.5D-01, 4.6D-10, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.078788 2 H s 13 -1.078788 3 H s 9 -0.782681 1 O pz 5 -0.354131 1 O pz Vector 8 Occ=0.000000D+00 E= 8.414655D-01 MO Center= -8.2D-10, 1.9D-01, -4.9D-10, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.922238 2 H s 12 0.922238 3 H s 11 -0.619353 2 H s 13 -0.619353 3 H s 8 -0.159611 1 O py Vector 9 Occ=0.000000D+00 E= 1.092719D+00 MO Center= -1.6D-09, 2.9D-03, 3.0D-10, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.958810 2 H s 12 -0.958810 3 H s 11 -0.678264 2 H s 13 0.678264 3 H s 5 -0.432028 1 O pz 9 -0.250728 1 O pz Vector 10 Occ=0.000000D+00 E= 1.457675D+00 MO Center= 1.3D-08, -2.4D-01, 1.0D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.028118 1 O px 7 -0.966584 1 O px Vector 11 Occ=0.000000D+00 E= 1.478441D+00 MO Center= 1.8D-07, -3.0D-01, 1.2D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.026640 1 O py 8 -1.028445 1 O py 6 -0.160605 1 O s Vector 12 Occ=0.000000D+00 E= 1.800099D+00 MO Center= 8.6D-08, -3.6D-01, 1.1D-10, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.745179 1 O pz 5 -0.996938 1 O pz 10 -0.491634 2 H s 12 0.491634 3 H s 11 -0.419161 2 H s 13 0.419161 3 H s Vector 13 Occ=0.000000D+00 E= 2.711965D+00 MO Center= -1.7D-08, -1.5D-01, 1.1D-10, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.917078 1 O s 2 -1.630781 1 O s 11 -0.395436 2 H s 13 -0.395436 3 H s 8 0.218125 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.447250 0.000000 0.000000 0.062224 -0.000000 2 H -0.000000 0.213249 1.711042 -0.000000 -0.031112 0.016489 3 H -0.000000 0.213249 -1.711042 -0.000000 -0.031112 -0.016489 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 8 neb: final energy -75.950292780255126 neb: running bead 9 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.923D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223593 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1192404 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9329321260 2.00D-03 1.38D-03 342.1 2 -75.9329327600 8.61D-06 5.11D-06 342.4 Total DFT energy = -75.932932759963 One electron energy = -122.973215978564 Coulomb energy = 45.448561625447 Exchange-Corr. energy = -7.577197218048 Nuclear repulsion energy = 9.168918811203 Numeric. integr. density = 10.000001964851 Total iterative time = 0.4s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.326653D-01 MO Center= -6.4D-08, -4.2D-02, 5.0D-11, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.684504 1 O s 1 -0.230666 1 O s 2 0.220853 1 O s Vector 3 Occ=2.000000D+00 E=-5.518594D-01 MO Center= 4.4D-08, -5.5D-02, -1.5D-11, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.398881 1 O pz 9 0.325366 1 O pz 10 0.237932 2 H s 12 -0.237932 3 H s 11 0.164617 2 H s 13 -0.164617 3 H s Vector 4 Occ=2.000000D+00 E=-2.359190D-01 MO Center= 1.1D-06, -2.4D-01, 6.0D-11, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.607628 1 O py 4 0.503220 1 O py 6 -0.223954 1 O s Vector 5 Occ=2.000000D+00 E=-2.299336D-01 MO Center= -6.8D-07, -1.4D-01, 4.3D-11, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.633106 1 O px 3 0.520223 1 O px Vector 6 Occ=0.000000D+00 E= 8.876835D-02 MO Center= -1.4D-07, 9.9D-02, -1.7D-10, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.138762 1 O s 11 -0.821552 2 H s 13 -0.821552 3 H s 8 0.202703 1 O py 10 -0.167489 2 H s 12 -0.167489 3 H s Vector 7 Occ=0.000000D+00 E= 2.176387D-01 MO Center= -9.0D-08, 1.1D-01, 1.7D-10, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.109959 2 H s 13 -1.109959 3 H s 9 -0.800565 1 O pz 5 -0.341235 1 O pz Vector 8 Occ=0.000000D+00 E= 8.010825D-01 MO Center= -5.5D-07, 1.3D-01, -1.6D-10, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.909078 2 H s 12 0.909078 3 H s 11 -0.637873 2 H s 13 -0.637873 3 H s Vector 9 Occ=0.000000D+00 E= 1.183874D+00 MO Center= 6.5D-10, -2.4D-03, 8.6D-11, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.939130 2 H s 12 -0.939130 3 H s 11 -0.636952 2 H s 13 0.636952 3 H s 5 -0.550933 1 O pz 9 -0.187847 1 O pz Vector 10 Occ=0.000000D+00 E= 1.465891D+00 MO Center= 6.5D-07, -1.4D-01, 4.3D-11, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.029813 1 O px 7 -0.964533 1 O px Vector 11 Occ=0.000000D+00 E= 1.472852D+00 MO Center= 1.2D-07, -1.8D-01, 5.0D-11, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.030207 1 O py 8 -0.986855 1 O py Vector 12 Occ=0.000000D+00 E= 1.913875D+00 MO Center= 2.1D-07, -2.6D-01, 4.7D-11, r^2= 9.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.946623 1 O pz 5 -0.953834 1 O pz 10 -0.665246 2 H s 12 0.665246 3 H s 11 -0.426085 2 H s 13 0.426085 3 H s Vector 13 Occ=0.000000D+00 E= 2.718344D+00 MO Center= 5.7D-08, -9.3D-02, 4.6D-11, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.924835 1 O s 2 -1.631461 1 O s 11 -0.415821 2 H s 13 -0.415821 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.269352 0.000000 0.000000 0.056454 -0.000000 2 H -0.000000 0.130166 1.756078 -0.000000 -0.028227 0.007151 3 H -0.000000 0.130166 -1.756078 -0.000000 -0.028227 -0.007151 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 9 neb: final energy -75.932932759963109 neb: running bead 10 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.941D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223593 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1192404 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9219121936 7.25D-04 5.20D-04 343.0 2 -75.9219122782 4.88D-05 3.52D-05 343.2 Total DFT energy = -75.921912278179 One electron energy = -123.167367606313 Coulomb energy = 45.575066423515 Exchange-Corr. energy = -7.583644274151 Nuclear repulsion energy = 9.254033178770 Numeric. integr. density = 10.000000774835 Total iterative time = 0.7s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.237783D-01 MO Center= -4.7D-08, -1.2D-02, 1.2D-11, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.683937 1 O s 1 -0.231673 1 O s 2 0.221867 1 O s Vector 3 Occ=2.000000D+00 E=-5.592596D-01 MO Center= 5.9D-08, -1.9D-02, -1.7D-12, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.399137 1 O pz 9 0.326669 1 O pz 10 0.236628 2 H s 12 -0.236628 3 H s 11 0.157375 2 H s 13 -0.157375 3 H s Vector 4 Occ=2.000000D+00 E=-2.264025D-01 MO Center= 7.7D-07, -8.6D-02, 1.8D-11, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.631873 1 O py 4 0.516361 1 O py Vector 5 Occ=2.000000D+00 E=-2.258365D-01 MO Center= -2.5D-07, -4.8D-02, 1.2D-11, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.634835 1 O px 3 0.518376 1 O px Vector 6 Occ=0.000000D+00 E= 9.041966D-02 MO Center= 2.0D-08, 3.5D-02, -5.1D-11, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.175275 1 O s 11 -0.821997 2 H s 13 -0.821997 3 H s 10 -0.179087 2 H s 12 -0.179087 3 H s Vector 7 Occ=0.000000D+00 E= 2.238144D-01 MO Center= -1.3D-07, 3.9D-02, 4.7D-11, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.126652 2 H s 13 -1.126652 3 H s 9 -0.810428 1 O pz 5 -0.333489 1 O pz Vector 8 Occ=0.000000D+00 E= 7.807947D-01 MO Center= -2.1D-07, 4.8D-02, -4.2D-11, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.900164 2 H s 12 0.900164 3 H s 11 -0.650934 2 H s 13 -0.650934 3 H s Vector 9 Occ=0.000000D+00 E= 1.237423D+00 MO Center= 1.7D-09, -9.5D-04, 2.2D-11, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.911113 2 H s 12 -0.911113 3 H s 5 -0.626806 1 O pz 11 -0.622531 2 H s 13 0.622531 3 H s Vector 10 Occ=0.000000D+00 E= 1.470332D+00 MO Center= 2.9D-07, -4.8D-02, 1.2D-11, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.030744 1 O px 7 -0.963396 1 O px Vector 11 Occ=0.000000D+00 E= 1.471096D+00 MO Center= -1.6D-07, -6.1D-02, 1.4D-11, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.030834 1 O py 8 -0.965896 1 O py Vector 12 Occ=0.000000D+00 E= 2.009137D+00 MO Center= 3.1D-07, -9.6D-02, 1.4D-11, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 2.086616 1 O pz 5 -0.917463 1 O pz 10 -0.787249 2 H s 12 0.787249 3 H s 11 -0.433877 2 H s 13 0.433877 3 H s Vector 13 Occ=0.000000D+00 E= 2.723171D+00 MO Center= 2.5D-07, -3.2D-02, 1.3D-11, r^2= 8.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.929038 1 O s 2 -1.631526 1 O s 11 -0.426746 2 H s 13 -0.426746 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.090576 0.000000 -0.000000 0.022254 -0.000000 2 H -0.000000 0.044020 1.778074 0.000000 -0.011127 0.000025 3 H -0.000000 0.044020 -1.778074 0.000000 -0.011127 -0.000025 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 10 neb: final energy -75.921912278179292 neb: running bead 11 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.939D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223593 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1192404 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9218345525 4.64D-04 3.23D-04 343.6 Total DFT energy = -75.921834552460 One electron energy = -123.168909134856 Coulomb energy = 45.576097548749 Exchange-Corr. energy = -7.583700776050 Nuclear repulsion energy = 9.254677809696 Numeric. integr. density = 10.000000808956 Total iterative time = 0.2s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.237017D-01 MO Center= 4.0D-08, 1.2D-02, -2.8D-11, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.683926 1 O s 1 -0.231680 1 O s 2 0.221878 1 O s Vector 3 Occ=2.000000D+00 E=-5.593022D-01 MO Center= 5.9D-08, 1.8D-02, 1.1D-11, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.399153 1 O pz 9 0.326680 1 O pz 10 0.236625 2 H s 12 -0.236625 3 H s 11 0.157305 2 H s 13 -0.157305 3 H s Vector 4 Occ=2.000000D+00 E=-2.263394D-01 MO Center= 4.3D-07, 8.3D-02, -2.3D-11, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.632057 1 O py 4 0.516458 1 O py Vector 5 Occ=2.000000D+00 E=-2.257999D-01 MO Center= -5.4D-09, 4.7D-02, -1.7D-11, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.634849 1 O px 3 0.518361 1 O px Vector 6 Occ=0.000000D+00 E= 9.044376D-02 MO Center= -1.1D-07, -3.4D-02, 1.1D-10, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.175555 1 O s 11 -0.822009 2 H s 13 -0.822009 3 H s 10 -0.179160 2 H s 12 -0.179160 3 H s Vector 7 Occ=0.000000D+00 E= 2.238620D-01 MO Center= -1.3D-07, -3.8D-02, -1.2D-10, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.126778 2 H s 13 -1.126778 3 H s 9 -0.810494 1 O pz 5 -0.333423 1 O pz Vector 8 Occ=0.000000D+00 E= 7.806711D-01 MO Center= -1.6D-07, -4.7D-02, 9.2D-11, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.900102 2 H s 12 0.900102 3 H s 11 -0.651017 2 H s 13 -0.651017 3 H s Vector 9 Occ=0.000000D+00 E= 1.237811D+00 MO Center= 1.6D-09, 9.1D-04, -5.2D-11, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.910874 2 H s 12 -0.910874 3 H s 5 -0.627346 1 O pz 11 -0.622445 2 H s 13 0.622445 3 H s Vector 10 Occ=0.000000D+00 E= 1.470371D+00 MO Center= 1.9D-07, 4.7D-02, -1.7D-11, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.030752 1 O px 7 -0.963387 1 O px Vector 11 Occ=0.000000D+00 E= 1.471095D+00 MO Center= 1.6D-07, 6.0D-02, -2.0D-11, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.030838 1 O py 8 -0.965755 1 O py Vector 12 Occ=0.000000D+00 E= 2.009907D+00 MO Center= 3.1D-07, 9.4D-02, -1.2D-11, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 2.087675 1 O pz 5 -0.917176 1 O pz 10 -0.788152 2 H s 12 0.788152 3 H s 11 -0.433959 2 H s 13 0.433959 3 H s Vector 13 Occ=0.000000D+00 E= 2.723221D+00 MO Center= 1.0D-07, 3.1D-02, -2.4D-11, r^2= 8.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.929077 1 O s 2 -1.631527 1 O s 11 -0.426825 2 H s 13 -0.426825 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 0.088153 -0.000000 -0.000000 -0.021572 -0.000000 2 H -0.000000 -0.042907 1.778205 0.000000 0.010786 -0.000016 3 H -0.000000 -0.042907 -1.778205 0.000000 0.010786 0.000016 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 11 neb: final energy -75.921834552460439 neb: running bead 12 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.865D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223593 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1192404 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9326796005 1.60D-03 1.08D-03 344.3 2 -75.9326800022 6.86D-06 3.98D-06 344.6 Total DFT energy = -75.932680002201 One electron energy = -122.978986638457 Coulomb energy = 45.452117212301 Exchange-Corr. energy = -7.577406569369 Nuclear repulsion energy = 9.171595993325 Numeric. integr. density = 10.000001964166 Total iterative time = 0.9s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.324973D-01 MO Center= -1.0D-07, 4.1D-02, -6.8D-11, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.684470 1 O s 1 -0.230686 1 O s 2 0.220874 1 O s Vector 3 Occ=2.000000D+00 E=-5.520758D-01 MO Center= 3.2D-08, 5.4D-02, 1.6D-10, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.398898 1 O pz 9 0.325359 1 O pz 10 0.237926 2 H s 12 -0.237926 3 H s 11 0.164429 2 H s 13 -0.164429 3 H s Vector 4 Occ=2.000000D+00 E=-2.356771D-01 MO Center= 1.2D-06, 2.4D-01, -9.6D-11, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.608209 1 O py 4 0.503527 1 O py 6 0.221695 1 O s Vector 5 Occ=2.000000D+00 E=-2.298429D-01 MO Center= -8.8D-07, 1.4D-01, -6.5D-11, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.633149 1 O px 3 0.520178 1 O px Vector 6 Occ=0.000000D+00 E= 8.883726D-02 MO Center= -1.4D-07, -9.8D-02, -2.3D-09, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.139745 1 O s 11 -0.821639 2 H s 13 -0.821639 3 H s 8 -0.200595 1 O py 10 -0.167742 2 H s 12 -0.167742 3 H s Vector 7 Occ=0.000000D+00 E= 2.178070D-01 MO Center= -6.4D-08, -1.1D-01, 2.0D-09, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.110455 2 H s 13 -1.110455 3 H s 9 -0.800802 1 O pz 5 -0.341033 1 O pz Vector 8 Occ=0.000000D+00 E= 8.005959D-01 MO Center= -4.1D-08, -1.3D-01, 5.7D-10, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.908898 2 H s 12 0.908898 3 H s 11 -0.638078 2 H s 13 -0.638078 3 H s Vector 9 Occ=0.000000D+00 E= 1.185255D+00 MO Center= 4.9D-10, 2.3D-03, -2.5D-10, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.938666 2 H s 12 -0.938666 3 H s 11 -0.636470 2 H s 13 0.636470 3 H s 5 -0.552737 1 O pz 9 -0.186563 1 O pz Vector 10 Occ=0.000000D+00 E= 1.465994D+00 MO Center= 2.3D-08, 1.4D-01, -6.5D-11, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.029836 1 O px 7 -0.964505 1 O px Vector 11 Occ=0.000000D+00 E= 1.472796D+00 MO Center= 2.7D-07, 1.8D-01, -7.7D-11, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.030231 1 O py 8 -0.986337 1 O py Vector 12 Occ=0.000000D+00 E= 1.915787D+00 MO Center= 1.5D-07, 2.5D-01, -2.3D-10, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.949878 1 O pz 5 -0.953040 1 O pz 10 -0.667999 2 H s 12 0.667999 3 H s 11 -0.426326 2 H s 13 0.426326 3 H s Vector 13 Occ=0.000000D+00 E= 2.718484D+00 MO Center= -7.2D-09, 9.2D-02, 1.3D-10, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.925043 1 O s 2 -1.631482 1 O s 11 -0.416133 2 H s 13 -0.416133 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 0.266312 -0.000000 0.000000 -0.056099 -0.000000 2 H -0.000000 -0.128820 1.756500 -0.000000 0.028049 0.006930 3 H -0.000000 -0.128820 -1.756500 -0.000000 0.028049 -0.006930 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 12 neb: final energy -75.932680002200939 neb: running bead 13 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.752D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223593 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1192404 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9498681786 2.16D-03 1.41D-03 345.4 2 -75.9498688187 9.11D-06 5.70D-06 346.4 Total DFT energy = -75.949868818689 One electron energy = -122.629275740738 Coulomb energy = 45.223881018063 Exchange-Corr. energy = -7.564398184744 Nuclear repulsion energy = 9.019924088731 Numeric. integr. density = 9.999999992573 Total iterative time = 1.8s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.450930D-01 MO Center= -5.0D-08, 8.4D-02, -1.4D-09, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.686591 1 O s 1 -0.229464 1 O s 2 0.219709 1 O s Vector 3 Occ=2.000000D+00 E=-5.375189D-01 MO Center= 1.6D-08, 9.0D-02, 7.3D-10, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.399064 1 O pz 9 0.327328 1 O pz 10 0.237764 2 H s 12 -0.237764 3 H s 11 0.176661 2 H s 13 -0.176661 3 H s Vector 4 Occ=2.000000D+00 E=-2.567985D-01 MO Center= 5.0D-07, 3.6D-01, -5.5D-10, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.566712 1 O py 4 0.482265 1 O py 6 0.339258 1 O s Vector 5 Occ=2.000000D+00 E=-2.374279D-01 MO Center= -3.2D-07, 2.3D-01, -6.7D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.630054 1 O px 3 0.523476 1 O px Vector 6 Occ=0.000000D+00 E= 8.693343D-02 MO Center= -7.8D-08, -1.5D-01, 5.8D-09, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.075897 1 O s 11 -0.817708 2 H s 13 -0.817708 3 H s 8 -0.315504 1 O py 4 -0.182219 1 O py Vector 7 Occ=0.000000D+00 E= 2.060279D-01 MO Center= -2.9D-08, -1.5D-01, -7.0D-09, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.079641 2 H s 13 -1.079641 3 H s 9 -0.783180 1 O pz 5 -0.353803 1 O pz Vector 8 Occ=0.000000D+00 E= 8.403108D-01 MO Center= 1.2D-08, -1.9D-01, 6.3D-09, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.921936 2 H s 12 0.921936 3 H s 11 -0.619784 2 H s 13 -0.619784 3 H s 8 0.158921 1 O py Vector 9 Occ=0.000000D+00 E= 1.095061D+00 MO Center= -1.2D-09, -2.6D-03, -4.2D-09, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.958652 2 H s 12 -0.958652 3 H s 11 -0.676914 2 H s 13 0.676914 3 H s 5 -0.434938 1 O pz 9 -0.249958 1 O pz Vector 10 Occ=0.000000D+00 E= 1.457895D+00 MO Center= -5.4D-09, 2.3D-01, -6.7D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.028163 1 O px 7 -0.966529 1 O px Vector 11 Occ=0.000000D+00 E= 1.478224D+00 MO Center= 1.5D-07, 3.0D-01, -6.4D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.026790 1 O py 8 -1.027245 1 O py 6 0.159970 1 O s Vector 12 Occ=0.000000D+00 E= 1.802546D+00 MO Center= 6.8D-08, 3.6D-01, -2.9D-10, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.749940 1 O pz 5 -0.996085 1 O pz 10 -0.495675 2 H s 12 0.495675 3 H s 11 -0.419282 2 H s 13 0.419282 3 H s Vector 13 Occ=0.000000D+00 E= 2.712083D+00 MO Center= -1.5D-08, 1.5D-01, -1.1D-09, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.917287 1 O s 2 -1.630812 1 O s 11 -0.396006 2 H s 13 -0.396006 3 H s 8 -0.215691 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 0.443000 -0.000000 0.000000 -0.062496 -0.000000 2 H -0.000000 -0.211419 1.712406 -0.000000 0.031248 0.016299 3 H -0.000000 -0.211419 -1.712406 -0.000000 0.031248 -0.016299 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 13 neb: final energy -75.949868818688529 neb: running bead 14 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.547D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223576 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1192404 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9653723006 2.00D-03 1.17D-03 347.2 2 -75.9653727544 6.76D-06 4.12D-06 348.4 Total DFT energy = -75.965372754427 One electron energy = -122.242536091911 Coulomb energy = 44.969676421630 Exchange-Corr. energy = -7.548340304617 Nuclear repulsion energy = 8.855827220472 Numeric. integr. density = 9.999998236502 Total iterative time = 2.0s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.567146D-01 MO Center= 2.3D-08, 1.4D-01, -3.2D-09, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.689232 1 O s 1 -0.228448 1 O s 2 0.218757 1 O s Vector 3 Occ=2.000000D+00 E=-5.174709D-01 MO Center= -6.9D-09, 1.3D-01, 4.6D-10, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.400550 1 O pz 9 0.334334 1 O pz 10 0.234912 2 H s 12 -0.234912 3 H s 11 0.191847 2 H s 13 -0.191847 3 H s Vector 4 Occ=2.000000D+00 E=-2.864207D-01 MO Center= -1.4D-07, 4.4D-01, -1.8D-09, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.521587 1 O py 4 0.460136 1 O py 6 0.415858 1 O s Vector 5 Occ=2.000000D+00 E=-2.462456D-01 MO Center= 7.1D-08, 3.3D-01, -1.6D-09, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.626585 1 O px 3 0.527159 1 O px Vector 6 Occ=0.000000D+00 E= 8.561296D-02 MO Center= 2.4D-08, -1.8D-01, 1.8D-08, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.005239 1 O s 11 -0.808845 2 H s 13 -0.808845 3 H s 8 -0.401999 1 O py 4 -0.231499 1 O py Vector 7 Occ=0.000000D+00 E= 1.906114D-01 MO Center= 9.7D-09, -1.6D-01, -1.9D-08, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.044393 2 H s 13 -1.044393 3 H s 9 -0.760066 1 O pz 5 -0.366398 1 O pz Vector 8 Occ=0.000000D+00 E= 8.930736D-01 MO Center= -6.6D-09, -2.1D-01, 3.0D-08, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.931485 2 H s 12 0.931485 3 H s 11 -0.603698 2 H s 13 -0.603698 3 H s 4 0.190595 1 O py 8 0.167180 1 O py Vector 9 Occ=0.000000D+00 E= 1.001532D+00 MO Center= 1.8D-09, -1.9D-02, -2.6D-08, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.954553 2 H s 12 -0.954553 3 H s 11 -0.744211 2 H s 13 0.744211 3 H s 5 -0.322451 1 O pz 9 -0.252458 1 O pz Vector 10 Occ=0.000000D+00 E= 1.448666D+00 MO Center= 9.1D-10, 3.3D-01, -1.6D-09, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.026280 1 O px 7 -0.968782 1 O px Vector 11 Occ=0.000000D+00 E= 1.492656D+00 MO Center= -5.6D-08, 4.3D-01, -1.0D-09, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.083299 1 O py 4 1.016152 1 O py 10 -0.183459 2 H s 12 -0.183459 3 H s 6 0.169113 1 O s Vector 12 Occ=0.000000D+00 E= 1.716050D+00 MO Center= -2.4D-08, 4.4D-01, -1.2D-09, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.571974 1 O pz 5 -1.021862 1 O pz 11 -0.417829 2 H s 13 0.417829 3 H s 10 -0.345970 2 H s 12 0.345969 3 H s Vector 13 Occ=0.000000D+00 E= 2.710740D+00 MO Center= 6.1D-09, 2.0D-01, -2.5D-09, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.909080 1 O s 2 -1.628676 1 O s 11 -0.370010 2 H s 13 -0.370010 3 H s 8 -0.322973 1 O py 10 -0.191194 2 H s 12 -0.191194 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -0.000000 0.623778 -0.000000 0.000000 -0.037858 -0.000000 2 H 0.000000 -0.274707 1.641246 -0.000000 0.018929 0.020184 3 H 0.000000 -0.274707 -1.641246 -0.000000 0.018929 -0.020184 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 14 neb: final energy -75.965372754426866 neb: running bead 15 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.565D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223519 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 953570 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9727882272 2.73D-03 1.67D-03 351.4 2 -75.9727888858 7.34D-06 4.66D-06 351.6 Total DFT energy = -75.972788885848 One electron energy = -122.094908179413 Coulomb energy = 44.849401315764 Exchange-Corr. energy = -7.541458256737 Nuclear repulsion energy = 8.814176234537 Numeric. integr. density = 9.999999776348 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.682208D-01 MO Center= -2.2D-08, 1.4D-01, -1.8D-11, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.688029 1 O s 1 -0.227282 1 O s 2 0.217639 1 O s Vector 3 Occ=2.000000D+00 E=-5.012104D-01 MO Center= 7.7D-09, 1.2D-01, 1.8D-10, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.404215 1 O pz 9 0.341636 1 O pz 10 0.232474 2 H s 12 -0.232474 3 H s 11 0.204322 2 H s 13 -0.204322 3 H s Vector 4 Occ=2.000000D+00 E=-3.126940D-01 MO Center= 1.3D-07, 4.5D-01, 3.3D-10, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.488749 1 O py 6 0.457235 1 O s 4 0.444392 1 O py Vector 5 Occ=2.000000D+00 E=-2.532900D-01 MO Center= -6.2D-08, 3.6D-01, 2.2D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.624321 1 O px 3 0.529554 1 O px Vector 6 Occ=0.000000D+00 E= 8.668343D-02 MO Center= -2.5D-08, -2.6D-01, 5.7D-10, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.963581 1 O s 11 -0.802983 2 H s 13 -0.802983 3 H s 8 -0.452392 1 O py 4 -0.258367 1 O py Vector 7 Occ=0.000000D+00 E= 1.803911D-01 MO Center= -9.1D-09, -2.0D-01, -1.0D-09, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.034529 2 H s 13 -1.034529 3 H s 9 -0.740193 1 O pz 5 -0.371857 1 O pz Vector 8 Occ=0.000000D+00 E= 9.405665D-01 MO Center= -3.1D-09, -8.4D-02, 2.5D-08, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.944557 2 H s 12 -0.944557 3 H s 11 -0.801058 2 H s 13 0.801058 3 H s 5 -0.246359 1 O pz 9 -0.244283 1 O pz Vector 9 Occ=0.000000D+00 E= 9.449003D-01 MO Center= 1.3D-08, -2.5D-01, -2.5D-08, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.936094 2 H s 12 0.936095 3 H s 11 -0.586601 2 H s 13 -0.586601 3 H s 4 0.270774 1 O py 8 0.155425 1 O py Vector 10 Occ=0.000000D+00 E= 1.441815D+00 MO Center= 1.8D-09, 3.6D-01, 2.2D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.025046 1 O px 7 -0.970242 1 O px Vector 11 Occ=0.000000D+00 E= 1.513315D+00 MO Center= 5.9D-08, 4.9D-01, 3.7D-10, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.137186 1 O py 4 -0.998517 1 O py 10 0.268179 2 H s 12 0.268179 3 H s 6 -0.161821 1 O s Vector 12 Occ=0.000000D+00 E= 1.665134D+00 MO Center= 2.4D-08, 4.4D-01, 2.7D-10, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.467176 1 O pz 5 -1.031808 1 O pz 11 -0.436623 2 H s 13 0.436623 3 H s 10 -0.247931 2 H s 12 0.247931 3 H s Vector 13 Occ=0.000000D+00 E= 2.720793D+00 MO Center= -9.9D-09, 1.9D-01, 5.8D-11, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.916914 1 O s 2 -1.627365 1 O s 8 -0.422949 1 O py 11 -0.350097 2 H s 13 -0.350097 3 H s 10 -0.244677 2 H s 12 -0.244677 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 0.672036 0.000000 -0.000000 -0.011670 -0.000000 2 H -0.000000 -0.403230 1.547424 0.000000 0.005835 0.010474 3 H -0.000000 -0.403230 -1.547424 0.000000 0.005835 -0.010474 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 15 neb: final energy -75.972788885848303 neb: running bead 16 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.666D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 178776 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 953297 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9739586494 2.11D-04 1.02D-04 352.4 Total DFT energy = -75.973958649401 One electron energy = -122.089981550076 Coulomb energy = 44.825940079908 Exchange-Corr. energy = -7.540773330448 Nuclear repulsion energy = 8.830856151215 Numeric. integr. density = 10.000001646604 Total iterative time = 0.6s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.752270D-01 MO Center= 5.7D-09, 9.5D-02, 3.1D-10, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.685631 1 O s 1 -0.226425 1 O s 2 0.216829 1 O s Vector 3 Occ=2.000000D+00 E=-4.931577D-01 MO Center= 1.2D-08, 7.6D-02, 5.0D-10, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.406952 1 O pz 9 0.345745 1 O pz 10 0.231298 2 H s 12 -0.231298 3 H s 11 0.210877 2 H s 13 -0.210877 3 H s Vector 4 Occ=2.000000D+00 E=-3.258355D-01 MO Center= 4.6D-08, 4.1D-01, 9.6D-10, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.474997 1 O s 8 0.473533 1 O py 4 0.437198 1 O py Vector 5 Occ=2.000000D+00 E=-2.565780D-01 MO Center= 2.4D-08, 3.2D-01, 6.7D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623463 1 O px 3 0.530460 1 O px Vector 6 Occ=0.000000D+00 E= 8.725967D-02 MO Center= -2.3D-09, -3.4D-01, -1.5D-09, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.948328 1 O s 11 -0.799988 2 H s 13 -0.799988 3 H s 8 -0.472326 1 O py 4 -0.268331 1 O py Vector 7 Occ=0.000000D+00 E= 1.769504D-01 MO Center= -1.4D-08, -2.6D-01, 4.5D-10, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.039785 2 H s 13 -1.039785 3 H s 9 -0.730591 1 O pz 5 -0.372745 1 O pz Vector 8 Occ=0.000000D+00 E= 9.150891D-01 MO Center= -5.7D-09, -1.6D-01, -2.6D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.938468 2 H s 12 -0.938468 3 H s 11 -0.828721 2 H s 13 0.828721 3 H s 9 -0.240791 1 O pz 5 -0.213578 1 O pz Vector 9 Occ=0.000000D+00 E= 9.728155D-01 MO Center= -6.3D-09, -3.1D-01, 2.1D-09, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.936841 2 H s 12 0.936841 3 H s 11 -0.577319 2 H s 13 -0.577319 3 H s 4 0.315295 1 O py Vector 10 Occ=0.000000D+00 E= 1.438804D+00 MO Center= 1.2D-08, 3.2D-01, 6.7D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024577 1 O px 7 -0.970794 1 O px Vector 11 Occ=0.000000D+00 E= 1.526567D+00 MO Center= 3.5D-08, 4.8D-01, 8.2D-10, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.166732 1 O py 4 -0.985666 1 O py 10 0.315608 2 H s 12 0.315608 3 H s 6 -0.156597 1 O s Vector 12 Occ=0.000000D+00 E= 1.645814D+00 MO Center= 3.6D-08, 3.9D-01, 8.3D-10, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.426426 1 O pz 5 -1.034470 1 O pz 11 -0.453523 2 H s 13 0.453523 3 H s 10 -0.205384 2 H s 12 0.205384 3 H s Vector 13 Occ=0.000000D+00 E= 2.729613D+00 MO Center= 2.4D-08, 1.3D-01, 4.1D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.926652 1 O s 2 -1.626795 1 O s 8 -0.477731 1 O py 11 -0.340443 2 H s 13 -0.340443 3 H s 10 -0.276145 2 H s 12 -0.276145 3 H s 4 0.154164 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 0.605053 0.000000 -0.000000 -0.000798 -0.000000 2 H -0.000000 -0.549005 1.488496 0.000000 0.000399 0.000881 3 H -0.000000 -0.549005 -1.488496 0.000000 0.000399 -0.000881 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.02 | ---------------------------------------- neb: finished bead 16 neb: final energy -75.973958649400714 neb: running bead 17 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.593D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223416 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 953114 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9739652551 1.23D-04 7.05D-05 353.4 Total DFT energy = -75.973965255114 One electron energy = -122.089559322701 Coulomb energy = 44.824393283850 Exchange-Corr. energy = -7.540708954768 Nuclear repulsion energy = 8.831909738505 Numeric. integr. density = 10.000001579634 Total iterative time = 0.8s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.756730D-01 MO Center= 9.4D-10, 2.5D-02, 5.4D-10, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.685467 1 O s 1 -0.226368 1 O s 2 0.216776 1 O s Vector 3 Occ=2.000000D+00 E=-4.926364D-01 MO Center= 9.1D-09, 6.5D-03, 1.1D-10, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.407125 1 O pz 9 0.346046 1 O pz 10 0.231192 2 H s 12 -0.231192 3 H s 11 0.211324 2 H s 13 -0.211324 3 H s Vector 4 Occ=2.000000D+00 E=-3.266615D-01 MO Center= 4.4D-08, 3.4D-01, 7.5D-10, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.476090 1 O s 8 0.472582 1 O py 4 0.436736 1 O py Vector 5 Occ=2.000000D+00 E=-2.567868D-01 MO Center= 1.0D-08, 2.5D-01, 7.1D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623410 1 O px 3 0.530516 1 O px Vector 6 Occ=0.000000D+00 E= 8.724908D-02 MO Center= 5.9D-09, -4.1D-01, 2.7D-10, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.947325 1 O s 11 -0.799714 2 H s 13 -0.799714 3 H s 8 -0.473507 1 O py 4 -0.268941 1 O py Vector 7 Occ=0.000000D+00 E= 1.767352D-01 MO Center= -9.8D-09, -3.3D-01, -8.4D-10, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.040213 2 H s 13 -1.040213 3 H s 9 -0.729977 1 O pz 5 -0.372784 1 O pz Vector 8 Occ=0.000000D+00 E= 9.135855D-01 MO Center= -4.2D-09, -2.3D-01, -9.0D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.938045 2 H s 12 -0.938045 3 H s 11 -0.830538 2 H s 13 0.830538 3 H s 9 -0.240343 1 O pz 5 -0.211672 1 O pz Vector 9 Occ=0.000000D+00 E= 9.744599D-01 MO Center= -1.0D-08, -3.8D-01, 8.4D-09, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.936789 2 H s 12 0.936789 3 H s 11 -0.576837 2 H s 13 -0.576837 3 H s 4 0.318103 1 O py Vector 10 Occ=0.000000D+00 E= 1.438612D+00 MO Center= 6.5D-09, 2.5D-01, 7.1D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024548 1 O px 7 -0.970828 1 O px Vector 11 Occ=0.000000D+00 E= 1.527446D+00 MO Center= 1.5D-08, 4.1D-01, 6.9D-10, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.168573 1 O py 4 -0.984779 1 O py 10 0.318629 2 H s 12 0.318629 3 H s 6 -0.156155 1 O s Vector 12 Occ=0.000000D+00 E= 1.644737D+00 MO Center= 2.6D-08, 3.2D-01, 1.0D-09, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.424063 1 O pz 5 -1.034590 1 O pz 11 -0.454578 2 H s 13 0.454578 3 H s 10 -0.202949 2 H s 12 0.202949 3 H s Vector 13 Occ=0.000000D+00 E= 2.730150D+00 MO Center= 3.0D-08, 6.5D-02, 4.3D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.927203 1 O s 2 -1.626726 1 O s 8 -0.481171 1 O py 11 -0.339792 2 H s 13 -0.339792 3 H s 10 -0.278155 2 H s 12 -0.278155 3 H s 4 0.155290 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 0.475506 0.000000 -0.000000 -0.000176 -0.000000 2 H -0.000000 -0.683308 1.484739 0.000000 0.000088 0.000232 3 H -0.000000 -0.683308 -1.484739 0.000000 0.000088 -0.000232 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 17 neb: final energy -75.973965255113598 neb: running bead 18 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.579D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 178698 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 952892 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9739649628 1.65D-04 9.49D-05 353.8 Total DFT energy = -75.973964962774 One electron energy = -122.090525396787 Coulomb energy = 44.823881533711 Exchange-Corr. energy = -7.540729244715 Nuclear repulsion energy = 8.833408145017 Numeric. integr. density = 10.000001520359 Total iterative time = 0.2s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.760398D-01 MO Center= -1.5D-09, -4.4D-02, 5.1D-10, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.685327 1 O s 1 -0.226323 1 O s 2 0.216734 1 O s Vector 3 Occ=2.000000D+00 E=-4.922631D-01 MO Center= 8.3D-09, -6.3D-02, 1.3D-10, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.407263 1 O pz 9 0.346242 1 O pz 10 0.231127 2 H s 12 -0.231127 3 H s 11 0.211669 2 H s 13 -0.211669 3 H s Vector 4 Occ=2.000000D+00 E=-3.272874D-01 MO Center= 3.9D-08, 2.7D-01, 8.3D-10, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.476941 1 O s 8 0.471838 1 O py 4 0.436406 1 O py Vector 5 Occ=2.000000D+00 E=-2.569487D-01 MO Center= 1.0D-08, 1.8D-01, 7.5D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623368 1 O px 3 0.530560 1 O px Vector 6 Occ=0.000000D+00 E= 8.726882D-02 MO Center= 9.7D-09, -4.8D-01, 1.1D-09, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.946675 1 O s 11 -0.799560 2 H s 13 -0.799560 3 H s 8 -0.474374 1 O py 4 -0.269372 1 O py Vector 7 Occ=0.000000D+00 E= 1.766105D-01 MO Center= -8.9D-09, -4.0D-01, -1.4D-09, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.040679 2 H s 13 -1.040679 3 H s 9 -0.729542 1 O pz 5 -0.372802 1 O pz Vector 8 Occ=0.000000D+00 E= 9.124896D-01 MO Center= -3.8D-09, -3.0D-01, -3.4D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.937752 2 H s 12 -0.937752 3 H s 11 -0.831821 2 H s 13 0.831821 3 H s 9 -0.240197 1 O pz 5 -0.210229 1 O pz Vector 9 Occ=0.000000D+00 E= 9.757822D-01 MO Center= -1.2D-08, -4.5D-01, 2.7D-09, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.936785 2 H s 12 0.936785 3 H s 11 -0.576401 2 H s 13 -0.576401 3 H s 4 0.320266 1 O py Vector 10 Occ=0.000000D+00 E= 1.438468D+00 MO Center= 7.5D-09, 1.8D-01, 7.5D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024526 1 O px 7 -0.970855 1 O px Vector 11 Occ=0.000000D+00 E= 1.528097D+00 MO Center= 1.1D-08, 3.4D-01, 8.7D-10, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.170013 1 O py 4 -0.984087 1 O py 10 0.320924 2 H s 12 0.320924 3 H s 6 -0.155906 1 O s Vector 12 Occ=0.000000D+00 E= 1.643930D+00 MO Center= 2.4D-08, 2.5D-01, 9.5D-10, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.422343 1 O pz 5 -1.034684 1 O pz 11 -0.455510 2 H s 13 0.455510 3 H s 10 -0.201067 2 H s 12 0.201067 3 H s Vector 13 Occ=0.000000D+00 E= 2.730610D+00 MO Center= 2.8D-08, -4.1D-03, 3.9D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.927770 1 O s 2 -1.626700 1 O s 8 -0.483827 1 O py 11 -0.339346 2 H s 13 -0.339346 3 H s 10 -0.279712 2 H s 12 -0.279712 3 H s 4 0.156126 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 0.345833 0.000000 -0.000000 0.000217 -0.000000 2 H -0.000000 -0.816476 1.481772 0.000000 -0.000108 -0.000304 3 H -0.000000 -0.816476 -1.481772 0.000000 -0.000108 0.000304 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 18 neb: final energy -75.973964962774133 neb: running bead 19 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.573D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 178645 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 952618 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9739595035 5.10D-04 3.09D-04 355.1 2 -75.9739595260 1.45D-05 6.33D-06 355.2 Total DFT energy = -75.973959526042 One electron energy = -122.090838685052 Coulomb energy = 44.823047266328 Exchange-Corr. energy = -7.540710484959 Nuclear repulsion energy = 8.834542377641 Numeric. integr. density = 10.000001450359 Total iterative time = 1.3s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.764006D-01 MO Center= -2.0D-08, -1.1D-01, 1.1D-10, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.685172 1 O s 1 -0.226274 1 O s 2 0.216688 1 O s Vector 3 Occ=2.000000D+00 E=-4.918361D-01 MO Center= 7.8D-09, -1.3D-01, 3.6D-10, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.407417 1 O pz 9 0.346478 1 O pz 10 0.231057 2 H s 12 -0.231057 3 H s 11 0.212013 2 H s 13 -0.212013 3 H s Vector 4 Occ=2.000000D+00 E=-3.279423D-01 MO Center= 1.2D-07, 2.1D-01, 4.6D-10, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.477793 1 O s 8 0.471101 1 O py 4 0.436045 1 O py Vector 5 Occ=2.000000D+00 E=-2.571025D-01 MO Center= -5.6D-08, 1.1D-01, 3.4D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623332 1 O px 3 0.530598 1 O px Vector 6 Occ=0.000000D+00 E= 8.726827D-02 MO Center= -2.4D-08, -5.5D-01, 8.9D-10, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.945932 1 O s 11 -0.799356 2 H s 13 -0.799356 3 H s 8 -0.475293 1 O py 4 -0.269830 1 O py Vector 7 Occ=0.000000D+00 E= 1.764554D-01 MO Center= -8.4D-09, -4.7D-01, -1.8D-09, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.041107 2 H s 13 -1.041107 3 H s 9 -0.729051 1 O pz 5 -0.372815 1 O pz Vector 8 Occ=0.000000D+00 E= 9.112966D-01 MO Center= -3.7D-09, -3.7D-01, -6.0D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.937412 2 H s 12 -0.937412 3 H s 11 -0.833272 2 H s 13 0.833272 3 H s 9 -0.239891 1 O pz 5 -0.208705 1 O pz Vector 9 Occ=0.000000D+00 E= 9.771353D-01 MO Center= 1.7D-08, -5.2D-01, 6.1D-09, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.936750 2 H s 12 0.936750 3 H s 11 -0.575986 2 H s 13 -0.575986 3 H s 4 0.322545 1 O py Vector 10 Occ=0.000000D+00 E= 1.438329D+00 MO Center= 2.7D-09, 1.1D-01, 3.4D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024506 1 O px 7 -0.970878 1 O px Vector 11 Occ=0.000000D+00 E= 1.528831D+00 MO Center= 5.8D-08, 2.8D-01, 3.5D-10, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.171520 1 O py 4 -0.983357 1 O py 10 0.323383 2 H s 12 0.323383 3 H s 6 -0.155581 1 O s Vector 12 Occ=0.000000D+00 E= 1.643088D+00 MO Center= 2.3D-08, 1.8D-01, 5.3D-10, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.420471 1 O pz 5 -1.034776 1 O pz 11 -0.456416 2 H s 13 0.456416 3 H s 10 -0.199096 2 H s 12 0.199096 3 H s Vector 13 Occ=0.000000D+00 E= 2.731080D+00 MO Center= -1.2D-08, -7.3D-02, 1.4D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.928267 1 O s 2 -1.626650 1 O s 8 -0.486641 1 O py 11 -0.338827 2 H s 13 -0.338827 3 H s 10 -0.281362 2 H s 12 -0.281362 3 H s 4 0.157031 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 0.216562 0.000000 0.000000 0.000733 -0.000000 2 H -0.000000 -0.949553 1.478659 -0.000000 -0.000366 -0.000850 3 H -0.000000 -0.949553 -1.478659 -0.000000 -0.000366 0.000850 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 19 neb: final energy -75.973959526041568 neb: sum0,sum0_old= 6.5181901296895641E-004 7.1975814818993084E-004 1 T 0.50000000000000000 neb: Path Energy # 9 ---------------------------- neb: 1 -75.970000166349976 neb: 2 -75.973958450556779 neb: 3 -75.973964391052448 neb: 4 -75.973965560274110 neb: 5 -75.973961077512683 neb: 6 -75.973087554095144 neb: 7 -75.965847261117744 neb: 8 -75.950292780255126 neb: 9 -75.932932759963109 neb: 10 -75.921912278179292 neb: 11 -75.921834552460439 neb: 12 -75.932680002200939 neb: 13 -75.949868818688529 neb: 14 -75.965372754426866 neb: 15 -75.972788885848303 neb: 16 -75.973958649400714 neb: 17 -75.973965255113598 neb: 18 -75.973964962774133 neb: 19 -75.973959526041568 neb: 20 -75.970000163960066 XYZ FILE for bead_list:bead_list ------------------------------------------ 3 energy= -75.970000166349976 O 0.000000 -0.022939 0.000000 H 0.000000 0.550469 0.754065 H 0.000000 0.550469 -0.754065 3 energy= -75.973958450556779 O 0.000000 -0.113821 0.000000 H -0.000000 0.503266 0.782178 H -0.000000 0.503266 -0.782178 3 energy= -75.973964391052448 O 0.000000 -0.181831 0.000000 H -0.000000 0.433579 0.783830 H -0.000000 0.433579 -0.783830 3 energy= -75.973965560274110 O 0.000000 -0.250001 0.000000 H -0.000000 0.363566 0.785385 H -0.000000 0.363566 -0.785385 3 energy= -75.973961077512683 O 0.000000 -0.318572 0.000000 H -0.000000 0.292839 0.787204 H -0.000000 0.292839 -0.787204 3 energy= -75.973087554095144 O 0.000000 -0.360480 0.000000 H -0.000000 0.216042 0.814899 H -0.000000 0.216042 -0.814899 3 energy= -75.965847261117744 O 0.000000 -0.332684 0.000000 H -0.000000 0.147380 0.866531 H -0.000000 0.147380 -0.866531 3 energy= -75.950292780255126 O 0.000000 -0.236674 0.000000 H -0.000000 0.112847 0.905444 H -0.000000 0.112847 -0.905444 3 energy= -75.932932759963109 O 0.000000 -0.142535 0.000000 H -0.000000 0.068881 0.929276 H -0.000000 0.068881 -0.929276 3 energy= -75.921912278179292 O 0.000000 -0.047931 0.000000 H -0.000000 0.023294 0.940916 H -0.000000 0.023294 -0.940916 3 energy= -75.921834552460439 O 0.000000 0.046648 -0.000000 H -0.000000 -0.022705 0.940985 H -0.000000 -0.022705 -0.940985 3 energy= -75.932680002200939 O 0.000000 0.140926 -0.000000 H -0.000000 -0.068168 0.929499 H -0.000000 -0.068168 -0.929499 3 energy= -75.949868818688529 O 0.000000 0.234425 -0.000000 H -0.000000 -0.111878 0.906166 H -0.000000 -0.111878 -0.906166 3 energy= -75.965372754426866 O -0.000000 0.330089 -0.000000 H 0.000000 -0.145368 0.868510 H 0.000000 -0.145368 -0.868510 3 energy= -75.972788885848303 O 0.000000 0.355626 0.000000 H -0.000000 -0.213380 0.818861 H -0.000000 -0.213380 -0.818861 3 energy= -75.973958649400714 O 0.000000 0.320180 0.000000 H -0.000000 -0.290521 0.787678 H -0.000000 -0.290521 -0.787678 3 energy= -75.973965255113598 O 0.000000 0.251627 0.000000 H -0.000000 -0.361591 0.785690 H -0.000000 -0.361591 -0.785690 3 energy= -75.973964962774133 O 0.000000 0.183007 0.000000 H -0.000000 -0.432060 0.784120 H -0.000000 -0.432060 -0.784120 3 energy= -75.973959526041568 O 0.000000 0.114600 0.000000 H -0.000000 -0.502482 0.782472 H -0.000000 -0.502482 -0.782472 3 energy= -75.970000163960066 O 0.000000 0.022939 0.000000 H 0.000000 -0.550469 0.754065 H 0.000000 -0.550469 -0.754065 neb: imax,Gmax= 47 1.2266726172263279E-002 NEB Method algorithm = 0 maxiter = 30 nbeads = 20 nhist = 5 natoms = 3 stepsize = 0.500E+00 trust = 0.100E+00 kbeads = 0.100E+01 Gmax tolerance = 0.450E-02 Grms tolerance = 0.300E-02 Xmax tolerance = 0.540E-02 Xrms tolerance = 0.360E-02 Step Intrinsic E Mid-Point E Minimum E Maximum E Gmax Grms Xrms Xmax Walltime ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- -------- @neb 9 -75.960792 -75.921912 -75.973966 -75.921835 0.12267 0.00142 0.00075 0.05081 9222.0 ok ok ok neb: iteration # 10 2 neb: using fixed point neb: ||,= 1.4401126279699621E-002 7.3463249648093388E-003 neb: running internal beads neb: running bead 2 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.959D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 148839 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 793669 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9739633530 5.33D-03 3.07D-03 357.5 2 -75.9739651258 1.12D-05 5.53D-06 357.8 Total DFT energy = -75.973965125806 One electron energy = -122.079849196746 Coulomb energy = 44.818947075453 Exchange-Corr. energy = -7.540260654849 Nuclear repulsion energy = 8.827197650336 Numeric. integr. density = 10.000001539805 Total iterative time = 2.2s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.756579D-01 MO Center= -3.7D-08, 1.1D-01, 4.2D-10, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.685554 1 O s 1 -0.226365 1 O s 2 0.216773 1 O s Vector 3 Occ=2.000000D+00 E=-4.921672D-01 MO Center= 4.4D-08, 1.3D-01, 1.9D-10, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.407140 1 O pz 9 0.346288 1 O pz 10 0.231027 2 H s 12 -0.231027 3 H s 11 0.211700 2 H s 13 -0.211700 3 H s Vector 4 Occ=2.000000D+00 E=-3.270832D-01 MO Center= 5.2D-07, -2.0D-01, 6.0D-10, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 -0.476544 1 O s 8 0.472025 1 O py 4 0.436454 1 O py Vector 5 Occ=2.000000D+00 E=-2.568701D-01 MO Center= -1.8D-07, -1.1D-01, 6.4D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623360 1 O px 3 0.530568 1 O px Vector 6 Occ=0.000000D+00 E= 8.703622D-02 MO Center= -1.4D-07, 5.5D-01, 4.6D-09, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.945913 1 O s 11 -0.799130 2 H s 13 -0.799130 3 H s 8 0.474263 1 O py 4 0.269462 1 O py Vector 7 Occ=0.000000D+00 E= 1.763740D-01 MO Center= -4.7D-08, 4.7D-01, -4.6D-09, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.039406 2 H s 13 -1.039406 3 H s 9 -0.729492 1 O pz 5 -0.372934 1 O pz Vector 8 Occ=0.000000D+00 E= 9.126340D-01 MO Center= -2.1D-08, 3.7D-01, -4.0D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.937613 2 H s 12 -0.937613 3 H s 11 -0.832176 2 H s 13 0.832176 3 H s 9 -0.238579 1 O pz 5 -0.210805 1 O pz Vector 9 Occ=0.000000D+00 E= 9.746821D-01 MO Center= -3.5D-07, 5.2D-01, 3.2D-09, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.936399 2 H s 12 0.936399 3 H s 11 -0.577204 2 H s 13 -0.577204 3 H s 4 -0.319347 1 O py Vector 10 Occ=0.000000D+00 E= 1.438511D+00 MO Center= 5.5D-07, -1.1D-01, 6.4D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024522 1 O px 7 -0.970860 1 O px Vector 11 Occ=0.000000D+00 E= 1.528003D+00 MO Center= 8.1D-08, -2.7D-01, 4.1D-11, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.169194 1 O py 4 -0.984356 1 O py 10 -0.320067 2 H s 12 -0.320067 3 H s 6 0.155110 1 O s Vector 12 Occ=0.000000D+00 E= 1.644232D+00 MO Center= 1.3D-07, -1.8D-01, 1.5D-09, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.422487 1 O pz 5 -1.034598 1 O pz 11 -0.454098 2 H s 13 0.454098 3 H s 10 -0.202138 2 H s 12 0.202138 3 H s Vector 13 Occ=0.000000D+00 E= 2.730015D+00 MO Center= 6.1D-08, 7.4D-02, 2.0D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.926307 1 O s 2 -1.626479 1 O s 8 0.482536 1 O py 11 -0.339093 2 H s 13 -0.339093 3 H s 10 -0.278912 2 H s 12 -0.278912 3 H s 4 -0.155961 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.212942 0.000000 0.000000 -0.000634 -0.000000 2 H -0.000000 0.948927 1.483741 -0.000000 0.000317 0.000319 3 H -0.000000 0.948927 -1.483741 -0.000000 0.000317 -0.000319 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 2 neb: final energy -75.973965125806188 neb: running bead 3 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.965D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223190 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 952162 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9739652933 2.24D-03 1.41D-03 358.4 2 -75.9739656666 6.11D-06 3.55D-06 358.7 Total DFT energy = -75.973965666587 One electron energy = -122.087455267440 Coulomb energy = 44.822856785752 Exchange-Corr. energy = -7.540603345011 Nuclear repulsion energy = 8.831236160111 Numeric. integr. density = 10.000001548402 Total iterative time = 0.7s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.757927D-01 MO Center= -3.2D-08, 4.3D-02, 7.4D-10, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.685442 1 O s 1 -0.226352 1 O s 2 0.216761 1 O s Vector 3 Occ=2.000000D+00 E=-4.923947D-01 MO Center= 4.6D-08, 6.2D-02, 1.5D-10, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.407175 1 O pz 9 0.346172 1 O pz 10 0.231129 2 H s 12 -0.231129 3 H s 11 0.211533 2 H s 13 -0.211533 3 H s Vector 4 Occ=2.000000D+00 E=-3.269770D-01 MO Center= 5.1D-07, -2.7D-01, 1.1D-09, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 -0.476490 1 O s 8 0.472194 1 O py 4 0.436554 1 O py Vector 5 Occ=2.000000D+00 E=-2.568624D-01 MO Center= -1.7D-07, -1.8D-01, 1.0D-09, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623383 1 O px 3 0.530544 1 O px Vector 6 Occ=0.000000D+00 E= 8.720272D-02 MO Center= -1.5D-07, 4.8D-01, -1.8D-09, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.946755 1 O s 11 -0.799517 2 H s 13 -0.799517 3 H s 8 0.473987 1 O py 4 0.269216 1 O py Vector 7 Occ=0.000000D+00 E= 1.766031D-01 MO Center= -5.0D-08, 4.0D-01, 1.3D-09, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.040167 2 H s 13 -1.040167 3 H s 9 -0.729710 1 O pz 5 -0.372827 1 O pz Vector 8 Occ=0.000000D+00 E= 9.129798D-01 MO Center= -2.1D-08, 3.0D-01, -4.7D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.937839 2 H s 12 -0.937839 3 H s 11 -0.831377 2 H s 13 0.831377 3 H s 9 -0.239855 1 O pz 5 -0.210971 1 O pz Vector 9 Occ=0.000000D+00 E= 9.749591D-01 MO Center= -4.3D-07, 4.5D-01, 3.6D-09, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.936691 2 H s 12 0.936691 3 H s 11 -0.576782 2 H s 13 -0.576782 3 H s 4 -0.319139 1 O py Vector 10 Occ=0.000000D+00 E= 1.438538D+00 MO Center= 6.5D-07, -1.8D-01, 1.0D-09, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024534 1 O px 7 -0.970845 1 O px Vector 11 Occ=0.000000D+00 E= 1.527802D+00 MO Center= 5.2D-08, -3.4D-01, 1.1D-09, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.169210 1 O py 4 -0.984442 1 O py 10 -0.319757 2 H s 12 -0.319757 3 H s 6 0.155812 1 O s Vector 12 Occ=0.000000D+00 E= 1.644339D+00 MO Center= 1.3D-07, -2.5D-01, 1.3D-09, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.423092 1 O pz 5 -1.034624 1 O pz 11 -0.454771 2 H s 13 0.454771 3 H s 10 -0.202115 2 H s 12 0.202115 3 H s Vector 13 Occ=0.000000D+00 E= 2.730270D+00 MO Center= 7.9D-08, 3.6D-03, 6.8D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.927170 1 O s 2 -1.626656 1 O s 8 0.482402 1 O py 11 -0.339468 2 H s 13 -0.339468 3 H s 10 -0.278866 2 H s 12 -0.278866 3 H s 4 -0.155738 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.346081 0.000000 0.000000 -0.000157 0.000000 2 H -0.000000 0.814668 1.483496 -0.000000 0.000079 0.000074 3 H -0.000000 0.814668 -1.483496 -0.000000 0.000079 -0.000074 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 3 neb: final energy -75.973965666586579 neb: running bead 4 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.965D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 178532 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 952040 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9739656636 5.34D-04 3.35D-04 359.2 2 -75.9739656849 1.76D-05 1.15D-05 359.4 Total DFT energy = -75.973965684856 One electron energy = -122.090601910771 Coulomb energy = 44.824554578497 Exchange-Corr. energy = -7.540748037883 Nuclear repulsion energy = 8.832829685300 Numeric. integr. density = 10.000001556581 Total iterative time = 0.6s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.758205D-01 MO Center= -3.3D-08, -2.8D-02, 5.7D-10, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.685406 1 O s 1 -0.226351 1 O s 2 0.216759 1 O s Vector 3 Occ=2.000000D+00 E=-4.925213D-01 MO Center= 4.7D-08, -8.7D-03, 2.2D-10, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.407177 1 O pz 9 0.346104 1 O pz 10 0.231179 2 H s 12 -0.231179 3 H s 11 0.211437 2 H s 13 -0.211437 3 H s Vector 4 Occ=2.000000D+00 E=-3.268822D-01 MO Center= 5.2D-07, -3.5D-01, 1.1D-09, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 -0.476398 1 O s 8 0.472323 1 O py 4 0.436625 1 O py Vector 5 Occ=2.000000D+00 E=-2.568468D-01 MO Center= -1.7D-07, -2.5D-01, 9.1D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623395 1 O px 3 0.530531 1 O px Vector 6 Occ=0.000000D+00 E= 8.727197D-02 MO Center= -1.5D-07, 4.1D-01, -1.2D-09, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.947164 1 O s 11 -0.799693 2 H s 13 -0.799693 3 H s 8 0.473800 1 O py 4 0.269077 1 O py Vector 7 Occ=0.000000D+00 E= 1.767105D-01 MO Center= -5.0D-08, 3.3D-01, 6.1D-10, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.040452 2 H s 13 -1.040452 3 H s 9 -0.729839 1 O pz 5 -0.372782 1 O pz Vector 8 Occ=0.000000D+00 E= 9.132157D-01 MO Center= -2.2D-08, 2.3D-01, -3.0D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.937959 2 H s 12 -0.937959 3 H s 11 -0.830934 2 H s 13 0.830934 3 H s 9 -0.240409 1 O pz 5 -0.211158 1 O pz Vector 9 Occ=0.000000D+00 E= 9.749707D-01 MO Center= -4.3D-07, 3.8D-01, 2.1D-09, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.936815 2 H s 12 0.936815 3 H s 11 -0.576638 2 H s 13 -0.576638 3 H s 4 -0.318877 1 O py Vector 10 Occ=0.000000D+00 E= 1.438561D+00 MO Center= 6.5D-07, -2.5D-01, 9.1D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024541 1 O px 7 -0.970837 1 O px Vector 11 Occ=0.000000D+00 E= 1.527664D+00 MO Center= 5.4D-08, -4.1D-01, 1.1D-09, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.169102 1 O py 4 -0.984533 1 O py 10 -0.319441 2 H s 12 -0.319441 3 H s 6 0.156127 1 O s Vector 12 Occ=0.000000D+00 E= 1.644449D+00 MO Center= 1.4D-07, -3.2D-01, 1.1D-09, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.423488 1 O pz 5 -1.034627 1 O pz 11 -0.454981 2 H s 13 0.454981 3 H s 10 -0.202256 2 H s 12 0.202256 3 H s Vector 13 Occ=0.000000D+00 E= 2.730341D+00 MO Center= 7.9D-08, -6.7D-02, 5.7D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.927491 1 O s 2 -1.626733 1 O s 8 0.482131 1 O py 11 -0.339664 2 H s 13 -0.339664 3 H s 10 -0.278721 2 H s 12 -0.278721 3 H s 4 -0.155576 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.480099 0.000000 0.000000 0.000077 -0.000000 2 H -0.000000 0.679893 1.483630 -0.000000 -0.000038 0.000014 3 H -0.000000 0.679893 -1.483630 -0.000000 -0.000038 -0.000014 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 4 neb: final energy -75.973965684856083 neb: running bead 5 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.981D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223129 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 951909 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9739626091 9.33D-04 4.97D-04 360.4 2 -75.9739626914 2.68D-05 1.18D-05 360.6 Total DFT energy = -75.973962691407 One electron energy = -122.086465554247 Coulomb energy = 44.823462546845 Exchange-Corr. energy = -7.540590390788 Nuclear repulsion energy = 8.829630706784 Numeric. integr. density = 10.000001612804 Total iterative time = 1.1s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.753831D-01 MO Center= -3.2D-08, -9.8D-02, 7.7D-10, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.685610 1 O s 1 -0.226405 1 O s 2 0.216810 1 O s Vector 3 Occ=2.000000D+00 E=-4.928341D-01 MO Center= 5.1D-08, -7.9D-02, 9.9D-11, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.407008 1 O pz 9 0.345932 1 O pz 10 0.231198 2 H s 12 -0.231198 3 H s 11 0.211165 2 H s 13 -0.211165 3 H s Vector 4 Occ=2.000000D+00 E=-3.262655D-01 MO Center= 5.4D-07, -4.2D-01, 1.1D-09, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 -0.475539 1 O s 8 0.473009 1 O py 4 0.436941 1 O py Vector 5 Occ=2.000000D+00 E=-2.566881D-01 MO Center= -1.7D-07, -3.2D-01, 9.9D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623425 1 O px 3 0.530500 1 O px Vector 6 Occ=0.000000D+00 E= 8.718208D-02 MO Center= -1.5D-07, 3.3D-01, -2.1D-09, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.947502 1 O s 11 -0.799696 2 H s 13 -0.799696 3 H s 8 0.472990 1 O py 4 0.268726 1 O py Vector 7 Occ=0.000000D+00 E= 1.767526D-01 MO Center= -5.4D-08, 2.6D-01, 1.8D-09, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.039650 2 H s 13 -1.039650 3 H s 9 -0.730223 1 O pz 5 -0.372816 1 O pz Vector 8 Occ=0.000000D+00 E= 9.142584D-01 MO Center= -2.3D-08, 1.6D-01, -5.9D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.938183 2 H s 12 -0.938183 3 H s 11 -0.829880 2 H s 13 0.829880 3 H s 9 -0.240045 1 O pz 5 -0.212639 1 O pz Vector 9 Occ=0.000000D+00 E= 9.734429D-01 MO Center= -4.8D-07, 3.0D-01, 4.7D-09, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.936693 2 H s 12 0.936693 3 H s 11 -0.577282 2 H s 13 -0.577282 3 H s 4 -0.316663 1 O py Vector 10 Occ=0.000000D+00 E= 1.438694D+00 MO Center= 7.2D-07, -3.2D-01, 9.9D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024557 1 O px 7 -0.970818 1 O px Vector 11 Occ=0.000000D+00 E= 1.527035D+00 MO Center= 4.0D-08, -4.8D-01, 1.0D-09, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.167562 1 O py 4 -0.985225 1 O py 10 -0.317109 2 H s 12 -0.317109 3 H s 6 0.156099 1 O s Vector 12 Occ=0.000000D+00 E= 1.645269D+00 MO Center= 1.5D-07, -3.9D-01, 1.3D-09, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.425099 1 O pz 5 -1.034515 1 O pz 11 -0.453719 2 H s 13 0.453719 3 H s 10 -0.204292 2 H s 12 0.204292 3 H s Vector 13 Occ=0.000000D+00 E= 2.729737D+00 MO Center= 9.7D-08, -1.4D-01, 6.9D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.926542 1 O s 2 -1.626690 1 O s 8 0.479345 1 O py 11 -0.339993 2 H s 13 -0.339993 3 H s 10 -0.277075 2 H s 12 -0.277075 3 H s 4 -0.154768 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.612380 0.000000 0.000000 0.000346 0.000000 2 H -0.000000 0.544301 1.486904 -0.000000 -0.000173 0.000686 3 H -0.000000 0.544301 -1.486904 -0.000000 -0.000173 -0.000686 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 5 neb: final energy -75.973962691406669 neb: running bead 6 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 3.430D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223101 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1189779 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9737397120 4.17D-02 2.64D-02 361.2 2 -75.9738931115 1.40D-03 7.59D-04 361.4 3 -75.9738932872 5.13D-06 2.65D-06 361.6 Total DFT energy = -75.973893287231 One electron energy = -122.068931195587 Coulomb energy = 44.818814636227 Exchange-Corr. energy = -7.539919115803 Nuclear repulsion energy = 8.816142387933 Numeric. integr. density = 10.000001089906 Total iterative time = 0.8s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.735551D-01 MO Center= -3.8D-07, -1.7D-01, 5.7D-10, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.686452 1 O s 1 -0.226629 1 O s 2 0.217021 1 O s Vector 3 Occ=2.000000D+00 E=-4.940951D-01 MO Center= -3.6D-07, -1.5D-01, 2.1D-11, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.406307 1 O pz 9 0.345254 1 O pz 10 0.231259 2 H s 12 -0.231259 3 H s 11 0.210056 2 H s 13 -0.210056 3 H s Vector 4 Occ=2.000000D+00 E=-3.236988D-01 MO Center= -1.3D-06, -4.9D-01, 7.0D-10, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.475854 1 O py 6 -0.471974 1 O s 4 0.438239 1 O py Vector 5 Occ=2.000000D+00 E=-2.560187D-01 MO Center= -7.8D-07, -4.0D-01, 6.6D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623546 1 O px 3 0.530372 1 O px Vector 6 Occ=0.000000D+00 E= 8.676571D-02 MO Center= 5.6D-07, 2.5D-01, -1.7D-09, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.948816 1 O s 11 -0.799625 2 H s 13 -0.799625 3 H s 8 0.469590 1 O py 4 0.267263 1 O py Vector 7 Occ=0.000000D+00 E= 1.769267D-01 MO Center= 3.9D-07, 1.8D-01, 1.5D-09, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.036380 2 H s 13 -1.036380 3 H s 9 -0.731806 1 O pz 5 -0.372942 1 O pz Vector 8 Occ=0.000000D+00 E= 9.186303D-01 MO Center= 1.6D-07, 8.0D-02, -5.6D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.939060 2 H s 12 -0.939060 3 H s 11 -0.825603 2 H s 13 0.825603 3 H s 9 -0.238286 1 O pz 5 -0.218895 1 O pz Vector 9 Occ=0.000000D+00 E= 9.670293D-01 MO Center= 4.9D-07, 2.3D-01, 4.7D-09, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.936108 2 H s 12 0.936108 3 H s 11 -0.580058 2 H s 13 -0.580058 3 H s 4 -0.307504 1 O py Vector 10 Occ=0.000000D+00 E= 1.439257D+00 MO Center= -9.3D-07, -4.0D-01, 6.6D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024623 1 O px 7 -0.970741 1 O px Vector 11 Occ=0.000000D+00 E= 1.524468D+00 MO Center= -1.2D-06, -5.5D-01, 6.7D-10, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.161182 1 O py 4 -0.988029 1 O py 10 -0.307490 2 H s 12 -0.307490 3 H s 6 0.155910 1 O s Vector 12 Occ=0.000000D+00 E= 1.648792D+00 MO Center= -1.1D-06, -4.7D-01, 8.4D-10, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.431865 1 O pz 5 -1.034017 1 O pz 11 -0.448432 2 H s 13 0.448432 3 H s 10 -0.212908 2 H s 12 0.212908 3 H s Vector 13 Occ=0.000000D+00 E= 2.727217D+00 MO Center= -4.9D-07, -2.1D-01, 4.9D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.922531 1 O s 2 -1.626480 1 O s 8 0.467799 1 O py 11 -0.341307 2 H s 13 -0.341307 3 H s 10 -0.270276 2 H s 12 -0.270276 3 H s 4 -0.151403 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -0.000002 -0.750588 0.000000 -0.000000 0.001483 0.000000 2 H 0.000001 0.392246 1.500489 0.000000 -0.000741 0.003468 3 H 0.000001 0.392246 -1.500489 0.000000 -0.000741 -0.003468 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 6 neb: final energy -75.973893287230510 neb: running bead 7 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.523D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223219 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1190387 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9678387969 3.15D-02 1.87D-02 362.1 2 -75.9679523954 2.10D-04 9.90D-05 362.5 Total DFT energy = -75.967952395442 One electron energy = -122.169857563099 Coulomb energy = 44.920119407100 Exchange-Corr. energy = -7.545113616633 Nuclear repulsion energy = 8.826899377190 Numeric. integr. density = 9.999997319191 Total iterative time = 0.7s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.592818D-01 MO Center= 2.1D-08, -1.6D-01, 2.4D-10, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.689542 1 O s 1 -0.228211 1 O s 2 0.218527 1 O s Vector 3 Occ=2.000000D+00 E=-5.126491D-01 MO Center= -6.0D-09, -1.5D-01, -4.6D-11, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.401181 1 O pz 9 0.336369 1 O pz 10 0.234062 2 H s 12 -0.234062 3 H s 11 0.195489 2 H s 13 -0.195489 3 H s Vector 4 Occ=2.000000D+00 E=-2.935738D-01 MO Center= -1.1D-07, -4.6D-01, 2.2D-10, r^2= 6.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.512068 1 O py 4 0.455528 1 O py 6 -0.428423 1 O s Vector 5 Occ=2.000000D+00 E=-2.481988D-01 MO Center= 4.9D-08, -3.5D-01, 2.3D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.625872 1 O px 3 0.527914 1 O px Vector 6 Occ=0.000000D+00 E= 8.543148D-02 MO Center= 1.9D-08, 1.9D-01, -4.3D-10, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.990798 1 O s 11 -0.806441 2 H s 13 -0.806441 3 H s 8 0.417614 1 O py 4 0.240231 1 O py Vector 7 Occ=0.000000D+00 E= 1.871096D-01 MO Center= 8.0D-09, 1.5D-01, 4.6D-10, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.037988 2 H s 13 -1.037988 3 H s 9 -0.754405 1 O pz 5 -0.368622 1 O pz Vector 8 Occ=0.000000D+00 E= 9.058898D-01 MO Center= -3.4D-09, 2.1D-01, -1.7D-09, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.932615 2 H s 12 0.932615 3 H s 11 -0.600321 2 H s 13 -0.600321 3 H s 4 -0.211199 1 O py 8 -0.163945 1 O py Vector 9 Occ=0.000000D+00 E= 9.828986D-01 MO Center= 1.9D-09, 2.2D-02, 1.4D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.951686 2 H s 12 -0.951686 3 H s 11 -0.761079 2 H s 13 0.761079 3 H s 5 -0.300308 1 O pz 9 -0.247694 1 O pz Vector 10 Occ=0.000000D+00 E= 1.446673D+00 MO Center= 1.1D-09, -3.5D-01, 2.3D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.025892 1 O px 7 -0.969243 1 O px Vector 11 Occ=0.000000D+00 E= 1.497593D+00 MO Center= -4.8D-08, -4.6D-01, 2.1D-10, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.097165 1 O py 4 1.012261 1 O py 10 0.205333 2 H s 12 0.205333 3 H s 6 -0.167042 1 O s Vector 12 Occ=0.000000D+00 E= 1.700621D+00 MO Center= -2.0D-08, -4.5D-01, 3.0D-10, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.539014 1 O pz 5 -1.025267 1 O pz 11 -0.419462 2 H s 13 0.419462 3 H s 10 -0.317781 2 H s 12 0.317781 3 H s Vector 13 Occ=0.000000D+00 E= 2.711839D+00 MO Center= 5.0D-09, -2.1D-01, 1.9D-10, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.908146 1 O s 2 -1.627997 1 O s 11 -0.363873 2 H s 13 -0.363873 3 H s 8 0.348758 1 O py 10 -0.204387 2 H s 12 -0.204387 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -0.000000 -0.667933 0.000000 0.000000 0.029968 -0.000000 2 H 0.000000 0.282083 1.620338 -0.000000 -0.014984 0.019385 3 H 0.000000 0.282083 -1.620338 -0.000000 -0.014984 -0.019385 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 7 neb: final energy -75.967952395442069 neb: running bead 8 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.850D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223428 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1191522 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9528944933 2.98D-02 1.91D-02 363.2 2 -75.9530222059 2.86D-04 1.26D-04 363.7 Total DFT energy = -75.953022205870 One electron energy = -122.558304041026 Coulomb energy = 45.177197521596 Exchange-Corr. energy = -7.561558260894 Nuclear repulsion energy = 8.989642574455 Numeric. integr. density = 10.000000641905 Total iterative time = 1.1s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.473631D-01 MO Center= -7.0D-08, -8.9D-02, 4.7D-10, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.687098 1 O s 1 -0.229266 1 O s 2 0.219518 1 O s Vector 3 Occ=2.000000D+00 E=-5.342583D-01 MO Center= 2.6D-08, -9.3D-02, -2.0D-10, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.399200 1 O pz 9 0.328222 1 O pz 10 0.237452 2 H s 12 -0.237452 3 H s 11 0.179236 2 H s 13 -0.179236 3 H s Vector 4 Occ=2.000000D+00 E=-2.617503D-01 MO Center= 7.2D-07, -3.7D-01, 3.0D-10, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.558453 1 O py 4 0.478167 1 O py 6 -0.355990 1 O s Vector 5 Occ=2.000000D+00 E=-2.390393D-01 MO Center= -4.5D-07, -2.5D-01, 2.9D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.629429 1 O px 3 0.524140 1 O px Vector 6 Occ=0.000000D+00 E= 8.668047D-02 MO Center= -1.2D-07, 1.6D-01, -1.7D-09, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.063096 1 O s 11 -0.816516 2 H s 13 -0.816516 3 H s 8 0.333251 1 O py 4 0.192390 1 O py Vector 7 Occ=0.000000D+00 E= 2.034315D-01 MO Center= -4.4D-08, 1.6D-01, 1.9D-09, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.073236 2 H s 13 -1.073236 3 H s 9 -0.779359 1 O pz 5 -0.356262 1 O pz Vector 8 Occ=0.000000D+00 E= 8.491932D-01 MO Center= -1.4D-08, 2.0D-01, -2.0D-09, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.924165 2 H s 12 0.924165 3 H s 11 -0.616527 2 H s 13 -0.616527 3 H s 8 -0.163578 1 O py Vector 9 Occ=0.000000D+00 E= 1.077515D+00 MO Center= -2.6D-09, 9.3D-03, 1.3D-09, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.959506 2 H s 12 -0.959506 3 H s 11 -0.687399 2 H s 13 0.687399 3 H s 5 -0.413244 1 O pz 9 -0.254907 1 O pz Vector 10 Occ=0.000000D+00 E= 1.456197D+00 MO Center= 3.8D-08, -2.5D-01, 2.9D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.027825 1 O px 7 -0.966936 1 O px Vector 11 Occ=0.000000D+00 E= 1.479957D+00 MO Center= 2.1D-07, -3.2D-01, 3.0D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.036487 1 O py 4 1.025550 1 O py 6 -0.164258 1 O s Vector 12 Occ=0.000000D+00 E= 1.784546D+00 MO Center= 1.0D-07, -3.7D-01, 2.4D-10, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.714693 1 O pz 5 -1.002201 1 O pz 10 -0.465750 2 H s 12 0.465750 3 H s 11 -0.418538 2 H s 13 0.418538 3 H s Vector 13 Occ=0.000000D+00 E= 2.711279D+00 MO Center= -1.9D-08, -1.5D-01, 3.6D-10, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.915798 1 O s 2 -1.630578 1 O s 11 -0.391676 2 H s 13 -0.391676 3 H s 8 0.234191 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.466441 0.000000 0.000000 0.060018 0.000000 2 H -0.000000 0.233434 1.701661 -0.000000 -0.030009 0.017585 3 H -0.000000 0.233434 -1.701661 -0.000000 -0.030009 -0.017585 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 8 neb: final energy -75.953022205869729 neb: running bead 9 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 3.017D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223426 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1191512 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9344421289 2.06D-02 1.43D-02 364.1 2 -75.9345124124 1.91D-04 9.02D-05 364.4 Total DFT energy = -75.934512412397 One electron energy = -122.941513606102 Coulomb energy = 45.428158285488 Exchange-Corr. energy = -7.576056199287 Nuclear repulsion energy = 9.154899107504 Numeric. integr. density = 10.000001853612 Total iterative time = 0.3s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.338433D-01 MO Center= -1.5D-08, -4.4D-02, 1.6D-10, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.684655 1 O s 1 -0.230536 1 O s 2 0.220720 1 O s Vector 3 Occ=2.000000D+00 E=-5.506505D-01 MO Center= 7.3D-08, -5.6D-02, -9.0D-11, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.398833 1 O pz 9 0.325366 1 O pz 10 0.238009 2 H s 12 -0.238009 3 H s 11 0.165716 2 H s 13 -0.165716 3 H s Vector 4 Occ=2.000000D+00 E=-2.375280D-01 MO Center= 7.5D-07, -2.5D-01, 1.3D-10, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.604009 1 O py 4 0.501316 1 O py 6 -0.237428 1 O s Vector 5 Occ=2.000000D+00 E=-2.305683D-01 MO Center= -1.6D-07, -1.5D-01, 1.1D-10, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.632846 1 O px 3 0.520501 1 O px Vector 6 Occ=0.000000D+00 E= 8.849752D-02 MO Center= 1.1D-08, 1.1D-01, -2.6D-09, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.133087 1 O s 11 -0.821257 2 H s 13 -0.821257 3 H s 8 0.215351 1 O py 10 -0.165785 2 H s 12 -0.165785 3 H s Vector 7 Occ=0.000000D+00 E= 2.166468D-01 MO Center= -1.5D-07, 1.1D-01, 2.5D-09, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.107227 2 H s 13 -1.107227 3 H s 9 -0.799084 1 O pz 5 -0.342417 1 O pz Vector 8 Occ=0.000000D+00 E= 8.042424D-01 MO Center= -1.3D-07, 1.4D-01, -6.4D-10, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.910288 2 H s 12 0.910288 3 H s 11 -0.636244 2 H s 13 -0.636244 3 H s Vector 9 Occ=0.000000D+00 E= 1.175719D+00 MO Center= 7.3D-10, -3.0D-04, 5.4D-10, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.942034 2 H s 12 -0.942034 3 H s 11 -0.639809 2 H s 13 0.639809 3 H s 5 -0.539964 1 O pz 9 -0.196004 1 O pz Vector 10 Occ=0.000000D+00 E= 1.465200D+00 MO Center= 1.8D-07, -1.5D-01, 1.1D-10, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.029673 1 O px 7 -0.964704 1 O px Vector 11 Occ=0.000000D+00 E= 1.473167D+00 MO Center= -8.8D-08, -1.9D-01, 1.3D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.030039 1 O py 8 -0.990138 1 O py Vector 12 Occ=0.000000D+00 E= 1.902048D+00 MO Center= 3.5D-07, -2.7D-01, 6.8D-11, r^2= 9.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.927194 1 O pz 5 -0.958535 1 O pz 10 -0.648480 2 H s 12 0.648480 3 H s 11 -0.425069 2 H s 13 0.425069 3 H s Vector 13 Occ=0.000000D+00 E= 2.717604D+00 MO Center= 2.8D-07, -9.7D-02, 1.8D-10, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.924000 1 O s 2 -1.631403 1 O s 11 -0.414073 2 H s 13 -0.414073 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.283594 0.000000 -0.000000 0.058516 0.000000 2 H -0.000000 0.142523 1.752853 0.000000 -0.029258 0.008223 3 H -0.000000 0.142523 -1.752853 0.000000 -0.029258 -0.008223 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 9 neb: final energy -75.934512412396728 neb: running bead 10 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 3.042D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223426 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1191512 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9221870104 9.68D-03 7.01D-03 364.9 2 -75.9222025996 4.78D-05 3.01D-05 365.4 Total DFT energy = -75.922202599641 One electron energy = -123.159173193348 Coulomb energy = 45.570387355976 Exchange-Corr. energy = -7.583343959781 Nuclear repulsion energy = 9.249927197512 Numeric. integr. density = 10.000000665801 Total iterative time = 1.0s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.239343D-01 MO Center= 3.2D-08, -1.3D-02, -1.0D-09, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.683981 1 O s 1 -0.231642 1 O s 2 0.221831 1 O s Vector 3 Occ=2.000000D+00 E=-5.589715D-01 MO Center= 1.1D-07, -2.0D-02, 6.0D-10, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.399079 1 O pz 9 0.326652 1 O pz 10 0.236644 2 H s 12 -0.236644 3 H s 11 0.157630 2 H s 13 -0.157630 3 H s Vector 4 Occ=2.000000D+00 E=-2.265835D-01 MO Center= 8.3D-07, -9.3D-02, -3.4D-10, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.631258 1 O py 4 0.516017 1 O py Vector 5 Occ=2.000000D+00 E=-2.259037D-01 MO Center= 2.2D-08, -5.2D-02, -3.5D-10, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.634794 1 O px 3 0.518420 1 O px Vector 6 Occ=0.000000D+00 E= 9.025694D-02 MO Center= -1.3D-07, 3.8D-02, 3.9D-09, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.174028 1 O s 11 -0.821819 2 H s 13 -0.821819 3 H s 10 -0.178878 2 H s 12 -0.178878 3 H s Vector 7 Occ=0.000000D+00 E= 2.236138D-01 MO Center= -2.4D-07, 4.3D-02, -4.8D-09, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.125968 2 H s 13 -1.125968 3 H s 9 -0.810172 1 O pz 5 -0.333754 1 O pz Vector 8 Occ=0.000000D+00 E= 7.812507D-01 MO Center= -1.6D-07, 5.3D-02, 3.1D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.900346 2 H s 12 0.900346 3 H s 11 -0.650826 2 H s 13 -0.650826 3 H s Vector 9 Occ=0.000000D+00 E= 1.235658D+00 MO Center= 3.0D-09, -4.5D-04, -1.9D-09, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.911967 2 H s 12 -0.911967 3 H s 5 -0.624540 1 O pz 11 -0.622955 2 H s 13 0.622955 3 H s Vector 10 Occ=0.000000D+00 E= 1.470241D+00 MO Center= 2.8D-07, -5.2D-02, -3.5D-10, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.030722 1 O px 7 -0.963423 1 O px Vector 11 Occ=0.000000D+00 E= 1.471154D+00 MO Center= 1.3D-07, -6.7D-02, -3.5D-10, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.030827 1 O py 8 -0.966409 1 O py Vector 12 Occ=0.000000D+00 E= 2.006315D+00 MO Center= 5.8D-07, -1.0D-01, 1.6D-10, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 2.082110 1 O pz 5 -0.918696 1 O pz 10 -0.783558 2 H s 12 0.783558 3 H s 11 -0.433317 2 H s 13 0.433317 3 H s Vector 13 Occ=0.000000D+00 E= 2.722943D+00 MO Center= 2.2D-07, -3.4D-02, -7.0D-10, r^2= 8.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.928613 1 O s 2 -1.631474 1 O s 11 -0.426320 2 H s 13 -0.426320 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000001 -0.097895 -0.000000 -0.000000 0.024195 -0.000000 2 H -0.000000 0.049196 1.777908 0.000000 -0.012098 0.000445 3 H -0.000000 0.049196 -1.777908 0.000000 -0.012098 -0.000445 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 10 neb: final energy -75.922202599640599 neb: running bead 11 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 3.120D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223426 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1191512 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9219682133 5.26D-03 3.83D-03 367.0 2 -75.9219728226 1.82D-05 1.07D-05 367.5 Total DFT energy = -75.921972822583 One electron energy = -123.165681052363 Coulomb energy = 45.574088546544 Exchange-Corr. energy = -7.583581229292 Nuclear repulsion energy = 9.253200912528 Numeric. integr. density = 10.000000749732 Total iterative time = 1.3s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.238132D-01 MO Center= 7.7D-08, 1.2D-02, 1.9D-10, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.683947 1 O s 1 -0.231666 1 O s 2 0.221859 1 O s Vector 3 Occ=2.000000D+00 E=-5.592019D-01 MO Center= 1.6D-07, 1.8D-02, -2.4D-10, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.399125 1 O pz 9 0.326664 1 O pz 10 0.236633 2 H s 12 -0.236633 3 H s 11 0.157428 2 H s 13 -0.157428 3 H s Vector 4 Occ=2.000000D+00 E=-2.264422D-01 MO Center= 1.1D-06, 8.7D-02, 3.5D-11, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.631747 1 O py 4 0.516289 1 O py Vector 5 Occ=2.000000D+00 E=-2.258524D-01 MO Center= 8.8D-08, 4.8D-02, 4.7D-11, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.634827 1 O px 3 0.518384 1 O px Vector 6 Occ=0.000000D+00 E= 9.038671D-02 MO Center= -2.8D-07, -3.6D-02, -2.8D-10, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.175019 1 O s 11 -0.821962 2 H s 13 -0.821962 3 H s 10 -0.179042 2 H s 12 -0.179042 3 H s Vector 7 Occ=0.000000D+00 E= 2.237727D-01 MO Center= -3.5D-07, -4.0D-02, 5.8D-10, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.126512 2 H s 13 -1.126512 3 H s 9 -0.810375 1 O pz 5 -0.333544 1 O pz Vector 8 Occ=0.000000D+00 E= 7.808898D-01 MO Center= -4.3D-07, -5.0D-02, -4.4D-10, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.900202 2 H s 12 0.900202 3 H s 11 -0.650909 2 H s 13 -0.650909 3 H s Vector 9 Occ=0.000000D+00 E= 1.237059D+00 MO Center= 4.5D-09, 3.9D-04, 2.4D-10, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.911292 2 H s 12 -0.911292 3 H s 5 -0.626337 1 O pz 11 -0.622618 2 H s 13 0.622618 3 H s Vector 10 Occ=0.000000D+00 E= 1.470311D+00 MO Center= 5.5D-07, 4.8D-02, 4.7D-11, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.030740 1 O px 7 -0.963401 1 O px Vector 11 Occ=0.000000D+00 E= 1.471106D+00 MO Center= 3.8D-07, 6.2D-02, 4.4D-11, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.030833 1 O py 8 -0.966002 1 O py Vector 12 Occ=0.000000D+00 E= 2.008545D+00 MO Center= 8.6D-07, 9.8D-02, -4.6D-11, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 2.085683 1 O pz 5 -0.917718 1 O pz 10 -0.786483 2 H s 12 0.786483 3 H s 11 -0.433763 2 H s 13 0.433763 3 H s Vector 13 Occ=0.000000D+00 E= 2.723123D+00 MO Center= 2.9D-07, 3.2D-02, 1.0D-10, r^2= 8.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.928953 1 O s 2 -1.631516 1 O s 11 -0.426659 2 H s 13 -0.426659 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000001 0.091301 0.000000 -0.000000 -0.022672 0.000000 2 H -0.000000 -0.045991 1.778035 0.000000 0.011336 0.000110 3 H -0.000000 -0.045991 -1.778035 0.000000 0.011336 -0.000110 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 11 neb: final energy -75.921972822582958 neb: running bead 12 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.965D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223426 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1191512 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9337940999 1.53D-02 1.06D-02 368.7 2 -75.9338329982 1.16D-04 5.47D-05 369.6 Total DFT energy = -75.933832998228 One electron energy = -122.954529165177 Coulomb energy = 45.436666432362 Exchange-Corr. energy = -7.576521670229 Nuclear repulsion energy = 9.160551404816 Numeric. integr. density = 10.000001924814 Total iterative time = 1.6s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.333201D-01 MO Center= -5.7D-08, 4.2D-02, 1.5D-09, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.684597 1 O s 1 -0.230591 1 O s 2 0.220776 1 O s Vector 3 Occ=2.000000D+00 E=-5.511523D-01 MO Center= 5.2D-08, 5.5D-02, -8.7D-10, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.398844 1 O pz 9 0.325371 1 O pz 10 0.237971 2 H s 12 -0.237971 3 H s 11 0.165255 2 H s 13 -0.165255 3 H s Vector 4 Occ=2.000000D+00 E=-2.368217D-01 MO Center= 7.9D-07, 2.5D-01, 4.6D-10, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.605567 1 O py 4 0.502135 1 O py 6 0.231741 1 O s Vector 5 Occ=2.000000D+00 E=-2.302868D-01 MO Center= -3.3D-07, 1.5D-01, 5.4D-10, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.632958 1 O px 3 0.520381 1 O px Vector 6 Occ=0.000000D+00 E= 8.859085D-02 MO Center= 1.2D-08, -1.0D-01, -5.7D-09, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.135467 1 O s 11 -0.821350 2 H s 13 -0.821350 3 H s 8 -0.210004 1 O py 10 -0.166537 2 H s 12 -0.166537 3 H s Vector 7 Occ=0.000000D+00 E= 2.170652D-01 MO Center= -1.0D-07, -1.1D-01, 7.0D-09, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.108351 2 H s 13 -1.108351 3 H s 9 -0.799721 1 O pz 5 -0.341920 1 O pz Vector 8 Occ=0.000000D+00 E= 8.028627D-01 MO Center= -3.6D-07, -1.4D-01, -4.9D-09, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.909755 2 H s 12 0.909755 3 H s 11 -0.636994 2 H s 13 -0.636994 3 H s Vector 9 Occ=0.000000D+00 E= 1.179161D+00 MO Center= 6.1D-10, 3.6D-04, 3.1D-09, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.940793 2 H s 12 -0.940793 3 H s 11 -0.638597 2 H s 13 0.638597 3 H s 5 -0.544639 1 O pz 9 -0.192493 1 O pz Vector 10 Occ=0.000000D+00 E= 1.465503D+00 MO Center= 4.5D-07, 1.5D-01, 5.4D-10, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.029733 1 O px 7 -0.964630 1 O px Vector 11 Occ=0.000000D+00 E= 1.473034D+00 MO Center= -1.4D-07, 1.9D-01, 5.4D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.030113 1 O py 8 -0.988717 1 O py Vector 12 Occ=0.000000D+00 E= 1.907101D+00 MO Center= 2.5D-07, 2.6D-01, -9.9D-11, r^2= 9.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.935414 1 O pz 5 -0.956555 1 O pz 10 -0.655623 2 H s 12 0.655623 3 H s 11 -0.425435 2 H s 13 0.425435 3 H s Vector 13 Occ=0.000000D+00 E= 2.717901D+00 MO Center= 2.2D-07, 9.4D-02, 1.0D-09, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.924293 1 O s 2 -1.631418 1 O s 11 -0.414797 2 H s 13 -0.414797 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 0.275999 0.000000 -0.000000 -0.057661 0.000000 2 H -0.000000 -0.138833 1.754328 0.000000 0.028831 0.007806 3 H -0.000000 -0.138833 -1.754328 0.000000 0.028831 -0.007806 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 12 neb: final energy -75.933832998228141 neb: running bead 13 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.808D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223426 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1191512 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9518557092 2.23D-02 1.44D-02 370.8 2 -75.9519280552 1.76D-04 7.48D-05 371.7 Total DFT energy = -75.951928055174 One electron energy = -122.584414201805 Coulomb energy = 45.194189435773 Exchange-Corr. energy = -7.562614536194 Nuclear repulsion energy = 9.000911247053 Numeric. integr. density = 10.000000420274 Total iterative time = 1.6s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.465969D-01 MO Center= -6.3D-08, 8.6D-02, -6.5D-08, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.686902 1 O s 1 -0.229333 1 O s 2 0.219583 1 O s Vector 3 Occ=2.000000D+00 E=-5.354498D-01 MO Center= 2.2D-08, 9.0D-02, 3.6D-08, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.399159 1 O pz 9 0.327877 1 O pz 10 0.237584 2 H s 12 -0.237584 3 H s 11 0.178303 2 H s 13 -0.178303 3 H s Vector 4 Occ=2.000000D+00 E=-2.599861D-01 MO Center= 6.4D-07, 3.6D-01, -1.9D-08, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.561366 1 O py 4 0.479611 1 O py 6 0.350260 1 O s Vector 5 Occ=2.000000D+00 E=-2.384743D-01 MO Center= -4.0D-07, 2.4D-01, -2.7D-08, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.629651 1 O px 3 0.523905 1 O px Vector 6 Occ=0.000000D+00 E= 8.680006D-02 MO Center= -1.1D-07, -1.6D-01, 2.5D-07, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.067719 1 O s 11 -0.817014 2 H s 13 -0.817014 3 H s 8 -0.327114 1 O py 4 -0.188862 1 O py Vector 7 Occ=0.000000D+00 E= 2.043775D-01 MO Center= -3.8D-08, -1.6D-01, -3.0D-07, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.075596 2 H s 13 -1.075597 3 H s 9 -0.780727 1 O pz 5 -0.355382 1 O pz Vector 8 Occ=0.000000D+00 E= 8.460653D-01 MO Center= -2.2D-11, -2.0D-01, 2.7D-07, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.923429 2 H s 12 0.923428 3 H s 11 -0.617573 2 H s 13 -0.617573 3 H s 8 0.162180 1 O py Vector 9 Occ=0.000000D+00 E= 1.083743D+00 MO Center= -2.0D-09, -8.2D-03, -1.9D-07, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.959354 2 H s 12 -0.959354 3 H s 11 -0.683535 2 H s 13 0.683535 3 H s 5 -0.420822 1 O pz 9 -0.253615 1 O pz Vector 10 Occ=0.000000D+00 E= 1.456796D+00 MO Center= 1.5D-08, 2.4D-01, -2.7D-08, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.027945 1 O px 7 -0.966792 1 O px Vector 11 Occ=0.000000D+00 E= 1.479309D+00 MO Center= 1.9D-07, 3.1D-01, -2.4D-08, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.033195 1 O py 4 1.026014 1 O py 6 0.162932 1 O s Vector 12 Occ=0.000000D+00 E= 1.790716D+00 MO Center= 9.0D-08, 3.7D-01, -9.5D-09, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.727039 1 O pz 5 -1.000128 1 O pz 10 -0.476115 2 H s 12 0.476115 3 H s 11 -0.418893 2 H s 13 0.418893 3 H s Vector 13 Occ=0.000000D+00 E= 2.711579D+00 MO Center= -1.9D-08, 1.5D-01, -4.4D-08, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.916433 1 O s 2 -1.630685 1 O s 11 -0.393261 2 H s 13 -0.393261 3 H s 8 -0.227672 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 0.455575 -0.000000 0.000000 -0.061038 -0.000000 2 H -0.000000 -0.228377 1.705411 -0.000000 0.030519 0.017102 3 H -0.000000 -0.228377 -1.705411 -0.000000 0.030519 -0.017102 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.04 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- neb: finished bead 13 neb: final energy -75.951928055173738 neb: running bead 14 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.557D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223426 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1191512 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9668328099 2.16D-02 1.29D-02 373.3 2 -75.9668871812 1.14D-04 5.15D-05 374.3 Total DFT energy = -75.966887181239 One electron energy = -122.199685485637 Coulomb energy = 44.940718799564 Exchange-Corr. energy = -7.546448808857 Nuclear repulsion energy = 8.838528313691 Numeric. integr. density = 9.999997598691 Total iterative time = 2.0s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.581518D-01 MO Center= 2.4D-08, 1.6D-01, 1.4D-08, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.689439 1 O s 1 -0.228316 1 O s 2 0.218629 1 O s Vector 3 Occ=2.000000D+00 E=-5.147227D-01 MO Center= -7.3D-09, 1.4D-01, -7.8D-09, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.400886 1 O pz 9 0.335481 1 O pz 10 0.234427 2 H s 12 -0.234427 3 H s 11 0.193919 2 H s 13 -0.193919 3 H s Vector 4 Occ=2.000000D+00 E=-2.904727D-01 MO Center= -1.5D-07, 4.6D-01, 3.3D-09, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.516140 1 O py 4 0.457498 1 O py 6 0.423148 1 O s Vector 5 Occ=2.000000D+00 E=-2.473553D-01 MO Center= 7.3D-08, 3.5D-01, 6.1D-09, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.626174 1 O px 3 0.527594 1 O px Vector 6 Occ=0.000000D+00 E= 8.549211D-02 MO Center= 2.5D-08, -1.8D-01, -5.7D-08, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.996885 1 O s 11 -0.807465 2 H s 13 -0.807465 3 H s 8 -0.411029 1 O py 4 -0.236563 1 O py Vector 7 Occ=0.000000D+00 E= 1.885983D-01 MO Center= 1.0D-08, -1.5D-01, 7.1D-08, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.040577 2 H s 13 -1.040577 3 H s 9 -0.756856 1 O pz 5 -0.367707 1 O pz Vector 8 Occ=0.000000D+00 E= 9.002996D-01 MO Center= -8.5D-09, -2.0D-01, -1.3D-07, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.932161 2 H s 12 0.932161 3 H s 11 -0.601816 2 H s 13 -0.601816 3 H s 4 0.202188 1 O py 8 0.165486 1 O py Vector 9 Occ=0.000000D+00 E= 9.907901D-01 MO Center= 2.2D-09, -1.7D-02, 1.1D-07, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.952955 2 H s 12 -0.952955 3 H s 11 -0.753806 2 H s 13 0.753806 3 H s 5 -0.309727 1 O pz 9 -0.249774 1 O pz Vector 10 Occ=0.000000D+00 E= 1.447529D+00 MO Center= 4.2D-10, 3.5D-01, 6.1D-09, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.026057 1 O px 7 -0.969047 1 O px Vector 11 Occ=0.000000D+00 E= 1.495386D+00 MO Center= -5.9D-08, 4.5D-01, 3.5D-09, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.091128 1 O py 4 1.014019 1 O py 10 -0.195762 2 H s 12 -0.195762 3 H s 6 0.168053 1 O s Vector 12 Occ=0.000000D+00 E= 1.707133D+00 MO Center= -2.5D-08, 4.5D-01, 4.8D-09, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.552886 1 O pz 5 -1.023880 1 O pz 11 -0.418578 2 H s 13 0.418578 3 H s 10 -0.329748 2 H s 12 0.329748 3 H s Vector 13 Occ=0.000000D+00 E= 2.711271D+00 MO Center= 7.1D-09, 2.1D-01, 9.6D-09, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.908423 1 O s 2 -1.628288 1 O s 11 -0.366507 2 H s 13 -0.366507 3 H s 8 -0.337530 1 O py 10 -0.198593 2 H s 12 -0.198593 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -0.000000 0.655448 0.000000 0.000000 -0.033397 0.000000 2 H 0.000000 -0.272516 1.629674 -0.000000 0.016698 0.019845 3 H 0.000000 -0.272516 -1.629674 -0.000000 0.016698 -0.019845 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 14 neb: final energy -75.966887181239258 neb: running bead 15 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.555D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223426 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1191512 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9735095045 2.99D-02 1.88D-02 375.9 2 -75.9735909638 1.25D-04 5.89D-05 376.6 Total DFT energy = -75.973590963807 One electron energy = -122.083055941635 Coulomb energy = 44.833090848957 Exchange-Corr. energy = -7.540717493226 Nuclear repulsion energy = 8.817091622097 Numeric. integr. density = 10.000000819478 Total iterative time = 1.2s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.713962D-01 MO Center= -2.0D-08, 1.7D-01, 2.0D-09, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.687118 1 O s 1 -0.226907 1 O s 2 0.217279 1 O s Vector 3 Occ=2.000000D+00 E=-4.972688D-01 MO Center= 7.5D-09, 1.5D-01, -7.8D-10, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.405414 1 O pz 9 0.343607 1 O pz 10 0.231862 2 H s 12 -0.231862 3 H s 11 0.207503 2 H s 13 -0.207503 3 H s Vector 4 Occ=2.000000D+00 E=-3.190479D-01 MO Center= 1.2D-07, 4.8D-01, 8.8D-10, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.481321 1 O py 6 0.465873 1 O s 4 0.440864 1 O py Vector 5 Occ=2.000000D+00 E=-2.549021D-01 MO Center= -5.6D-08, 3.8D-01, 1.2D-09, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623878 1 O px 3 0.530022 1 O px Vector 6 Occ=0.000000D+00 E= 8.690190D-02 MO Center= -2.4D-08, -2.5D-01, -7.6D-09, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.955468 1 O s 11 -0.801405 2 H s 13 -0.801405 3 H s 8 -0.462437 1 O py 4 -0.263497 1 O py Vector 7 Occ=0.000000D+00 E= 1.784720D-01 MO Center= -8.5D-09, -1.8D-01, 9.1D-09, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.035697 2 H s 13 -1.035697 3 H s 9 -0.735464 1 O pz 5 -0.372498 1 O pz Vector 8 Occ=0.000000D+00 E= 9.277888D-01 MO Center= -3.3D-09, -7.7D-02, -4.5D-08, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.941597 2 H s 12 -0.941597 3 H s 11 -0.814708 2 H s 13 0.814708 3 H s 9 -0.241929 1 O pz 5 -0.230162 1 O pz Vector 9 Occ=0.000000D+00 E= 9.580418D-01 MO Center= 1.3D-08, -2.3D-01, 4.2D-08, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.936472 2 H s 12 0.936472 3 H s 11 -0.582395 2 H s 13 -0.582395 3 H s 4 0.291869 1 O py 8 0.150625 1 O py Vector 10 Occ=0.000000D+00 E= 1.440312D+00 MO Center= 2.1D-09, 3.8D-01, 1.2D-09, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024804 1 O px 7 -0.970527 1 O px Vector 11 Occ=0.000000D+00 E= 1.519503D+00 MO Center= 5.7D-08, 5.3D-01, 5.3D-10, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.151098 1 O py 4 -0.992694 1 O py 10 0.290648 2 H s 12 0.290648 3 H s 6 -0.159026 1 O s Vector 12 Occ=0.000000D+00 E= 1.655342D+00 MO Center= 2.3D-08, 4.6D-01, 1.6D-09, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.446524 1 O pz 5 -1.033226 1 O pz 11 -0.443772 2 H s 13 0.443772 3 H s 10 -0.227091 2 H s 12 0.227091 3 H s Vector 13 Occ=0.000000D+00 E= 2.724603D+00 MO Center= -1.0D-08, 2.1D-01, 1.4D-09, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.920694 1 O s 2 -1.627013 1 O s 8 -0.448809 1 O py 11 -0.345298 2 H s 13 -0.345298 3 H s 10 -0.259362 2 H s 12 -0.259362 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 0.725446 0.000000 -0.000000 -0.005952 0.000000 2 H -0.000000 -0.388854 1.520339 0.000000 0.002976 0.006401 3 H -0.000000 -0.388854 -1.520339 0.000000 0.002976 -0.006401 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 15 neb: final energy -75.973590963806885 neb: running bead 16 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.935D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223426 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1191512 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9739610636 1.19D-03 7.37D-04 378.0 2 -75.9739611951 3.80D-05 1.68D-05 378.2 Total DFT energy = -75.973961195120 One electron energy = -122.089774376182 Coulomb energy = 44.825394430372 Exchange-Corr. energy = -7.540746683687 Nuclear repulsion energy = 8.831165434377 Numeric. integr. density = 10.000001629280 Total iterative time = 0.6s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.753606D-01 MO Center= -7.2D-08, 1.0D-01, 3.8D-10, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.685593 1 O s 1 -0.226411 1 O s 2 0.216815 1 O s Vector 3 Occ=2.000000D+00 E=-4.930286D-01 MO Center= 3.9D-08, 8.1D-02, 2.2D-10, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.406990 1 O pz 9 0.345828 1 O pz 10 0.231261 2 H s 12 -0.231261 3 H s 11 0.211012 2 H s 13 -0.211012 3 H s Vector 4 Occ=2.000000D+00 E=-3.260705D-01 MO Center= 6.0D-07, 4.2D-01, 9.0D-10, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.475317 1 O s 8 0.473254 1 O py 4 0.437067 1 O py Vector 5 Occ=2.000000D+00 E=-2.566488D-01 MO Center= -2.7D-07, 3.3D-01, 7.7D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623444 1 O px 3 0.530480 1 O px Vector 6 Occ=0.000000D+00 E= 8.725461D-02 MO Center= -1.4D-07, -3.3D-01, -5.9D-11, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.948043 1 O s 11 -0.799910 2 H s 13 -0.799910 3 H s 8 -0.472657 1 O py 4 -0.268511 1 O py Vector 7 Occ=0.000000D+00 E= 1.768892D-01 MO Center= -4.2D-08, -2.6D-01, -6.2D-10, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.039896 2 H s 13 -1.039896 3 H s 9 -0.730429 1 O pz 5 -0.372764 1 O pz Vector 8 Occ=0.000000D+00 E= 9.146843D-01 MO Center= -1.8D-08, -1.6D-01, 9.7D-11, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.938358 2 H s 12 -0.938358 3 H s 11 -0.829205 2 H s 13 0.829205 3 H s 9 -0.240673 1 O pz 5 -0.213062 1 O pz Vector 9 Occ=0.000000D+00 E= 9.732569D-01 MO Center= 5.4D-08, -3.0D-01, -6.8D-10, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.936826 2 H s 12 0.936826 3 H s 11 -0.577191 2 H s 13 -0.577191 3 H s 4 0.316058 1 O py Vector 10 Occ=0.000000D+00 E= 1.438739D+00 MO Center= 3.8D-08, 3.3D-01, 7.7D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024567 1 O px 7 -0.970806 1 O px Vector 11 Occ=0.000000D+00 E= 1.526786D+00 MO Center= 2.5D-07, 4.8D-01, 1.1D-09, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.167229 1 O py 4 -0.985424 1 O py 10 0.316420 2 H s 12 0.316420 3 H s 6 -0.156477 1 O s Vector 12 Occ=0.000000D+00 E= 1.645511D+00 MO Center= 1.1D-07, 3.9D-01, 9.1D-10, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.425795 1 O pz 5 -1.034504 1 O pz 11 -0.453814 2 H s 13 0.453814 3 H s 10 -0.204732 2 H s 12 0.204732 3 H s Vector 13 Occ=0.000000D+00 E= 2.729745D+00 MO Center= -3.2D-08, 1.4D-01, 4.1D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.926808 1 O s 2 -1.626777 1 O s 8 -0.478655 1 O py 11 -0.340273 2 H s 13 -0.340273 3 H s 10 -0.276686 2 H s 12 -0.276686 3 H s 4 0.154467 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 0.614732 0.000000 0.000000 -0.000668 -0.000000 2 H -0.000000 -0.540596 1.487488 -0.000000 0.000334 0.000698 3 H -0.000000 -0.540596 -1.487488 -0.000000 0.000334 -0.000698 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.04 | ---------------------------------------- | WALL | 0.00 | 0.04 | ---------------------------------------- neb: finished bead 16 neb: final energy -75.973961195120097 neb: running bead 17 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.959D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223426 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1191512 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9739655867 1.13D-03 7.10D-04 380.0 2 -75.9739656812 3.72D-05 2.48D-05 380.6 Total DFT energy = -75.973965681196 One electron energy = -122.091198098119 Coulomb energy = 44.824859212898 Exchange-Corr. energy = -7.540775766528 Nuclear repulsion energy = 8.833148970552 Numeric. integr. density = 10.000001559819 Total iterative time = 1.4s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.758323D-01 MO Center= -3.7D-08, 2.8D-02, -7.9D-10, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.685396 1 O s 1 -0.226350 1 O s 2 0.216758 1 O s Vector 3 Occ=2.000000D+00 E=-4.925362D-01 MO Center= 4.4D-08, 9.3D-03, 1.6D-09, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.407180 1 O pz 9 0.346094 1 O pz 10 0.231189 2 H s 12 -0.231189 3 H s 11 0.211426 2 H s 13 -0.211426 3 H s Vector 4 Occ=2.000000D+00 E=-3.268772D-01 MO Center= 5.1D-07, 3.5D-01, 1.7D-09, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.476396 1 O s 8 0.472332 1 O py 4 0.436633 1 O py Vector 5 Occ=2.000000D+00 E=-2.568469D-01 MO Center= -1.8D-07, 2.5D-01, 8.4D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623396 1 O px 3 0.530530 1 O px Vector 6 Occ=0.000000D+00 E= 8.728532D-02 MO Center= -1.4D-07, -4.1D-01, 4.6D-09, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.947227 1 O s 11 -0.799722 2 H s 13 -0.799722 3 H s 8 -0.473783 1 O py 4 -0.269060 1 O py Vector 7 Occ=0.000000D+00 E= 1.767279D-01 MO Center= -4.7D-08, -3.3D-01, -8.1D-09, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.040513 2 H s 13 -1.040513 3 H s 9 -0.729854 1 O pz 5 -0.372775 1 O pz Vector 8 Occ=0.000000D+00 E= 9.132371D-01 MO Center= -2.0D-08, -2.3D-01, 1.6D-08, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.937974 2 H s 12 -0.937974 3 H s 11 -0.830880 2 H s 13 0.830880 3 H s 9 -0.240508 1 O pz 5 -0.211164 1 O pz Vector 9 Occ=0.000000D+00 E= 9.749999D-01 MO Center= -3.5D-07, -3.7D-01, -1.5D-08, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.936837 2 H s 12 0.936837 3 H s 11 -0.576603 2 H s 13 -0.576603 3 H s 4 0.318872 1 O py Vector 10 Occ=0.000000D+00 E= 1.438563D+00 MO Center= 5.5D-07, 2.5D-01, 8.4D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024541 1 O px 7 -0.970837 1 O px Vector 11 Occ=0.000000D+00 E= 1.527653D+00 MO Center= 8.0D-08, 4.1D-01, 2.2D-09, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.169111 1 O py 4 -0.984536 1 O py 10 0.319429 2 H s 12 0.319429 3 H s 6 -0.156179 1 O s Vector 12 Occ=0.000000D+00 E= 1.644454D+00 MO Center= 1.3D-07, 3.2D-01, 7.0D-10, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.423525 1 O pz 5 -1.034629 1 O pz 11 -0.455038 2 H s 13 0.455038 3 H s 10 -0.202244 2 H s 12 0.202244 3 H s Vector 13 Occ=0.000000D+00 E= 2.730363D+00 MO Center= 6.1D-08, 6.8D-02, -7.7D-11, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.927561 1 O s 2 -1.626746 1 O s 8 -0.482136 1 O py 11 -0.339690 2 H s 13 -0.339690 3 H s 10 -0.278726 2 H s 12 -0.278726 3 H s 4 0.155564 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 0.481091 0.000000 0.000000 -0.000109 -0.000000 2 H -0.000000 -0.678834 1.483595 -0.000000 0.000054 -0.000007 3 H -0.000000 -0.678834 -1.483595 -0.000000 0.000054 0.000007 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.04 | 0.03 | ---------------------------------------- | WALL | 0.04 | 0.04 | ---------------------------------------- neb: finished bead 17 neb: final energy -75.973965681195750 neb: running bead 18 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.965D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223426 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1191512 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9739654784 1.68D-03 1.05D-03 382.8 2 -75.9739656868 4.80D-06 2.59D-06 383.0 Total DFT energy = -75.973965686810 One electron energy = -122.088186597902 Coulomb energy = 44.823233539609 Exchange-Corr. energy = -7.540636290387 Nuclear repulsion energy = 8.831623661871 Numeric. integr. density = 10.000001552113 Total iterative time = 0.9s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.758054D-01 MO Center= -3.6D-08, -4.3D-02, 7.1D-10, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.685431 1 O s 1 -0.226351 1 O s 2 0.216760 1 O s Vector 3 Occ=2.000000D+00 E=-4.924169D-01 MO Center= 4.6D-08, -6.2D-02, 3.9D-10, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.407178 1 O pz 9 0.346161 1 O pz 10 0.231139 2 H s 12 -0.231139 3 H s 11 0.211517 2 H s 13 -0.211517 3 H s Vector 4 Occ=2.000000D+00 E=-3.269663D-01 MO Center= 5.2D-07, 2.7D-01, 1.3D-09, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.476483 1 O s 8 0.472211 1 O py 4 0.436564 1 O py Vector 5 Occ=2.000000D+00 E=-2.568615D-01 MO Center= -1.8D-07, 1.8D-01, 1.0D-09, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623386 1 O px 3 0.530542 1 O px Vector 6 Occ=0.000000D+00 E= 8.721871D-02 MO Center= -1.5D-07, -4.8D-01, -4.3D-09, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.946836 1 O s 11 -0.799554 2 H s 13 -0.799554 3 H s 8 -0.473960 1 O py 4 -0.269192 1 O py Vector 7 Occ=0.000000D+00 E= 1.766252D-01 MO Center= -4.9D-08, -4.0D-01, 3.4D-09, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.040240 2 H s 13 -1.040240 3 H s 9 -0.729731 1 O pz 5 -0.372817 1 O pz Vector 8 Occ=0.000000D+00 E= 9.130139D-01 MO Center= -2.1D-08, -3.0D-01, -7.8D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.937861 2 H s 12 -0.937861 3 H s 11 -0.831299 2 H s 13 0.831299 3 H s 9 -0.239978 1 O pz 5 -0.210988 1 O pz Vector 9 Occ=0.000000D+00 E= 9.749848D-01 MO Center= -3.9D-07, -4.5D-01, 6.8D-09, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.936719 2 H s 12 0.936719 3 H s 11 -0.576742 2 H s 13 -0.576742 3 H s 4 0.319117 1 O py Vector 10 Occ=0.000000D+00 E= 1.438541D+00 MO Center= 5.9D-07, 1.8D-01, 1.0D-09, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024535 1 O px 7 -0.970844 1 O px Vector 11 Occ=0.000000D+00 E= 1.527783D+00 MO Center= 7.2D-08, 3.4D-01, 1.1D-09, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.169211 1 O py 4 -0.984451 1 O py 10 0.319726 2 H s 12 0.319726 3 H s 6 -0.155879 1 O s Vector 12 Occ=0.000000D+00 E= 1.644350D+00 MO Center= 1.3D-07, 2.5D-01, 1.3D-09, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.423152 1 O pz 5 -1.034626 1 O pz 11 -0.454835 2 H s 13 0.454835 3 H s 10 -0.202114 2 H s 12 0.202114 3 H s Vector 13 Occ=0.000000D+00 E= 2.730294D+00 MO Center= 6.8D-08, -3.2D-03, 7.2D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.927253 1 O s 2 -1.626673 1 O s 8 -0.482387 1 O py 11 -0.339505 2 H s 13 -0.339505 3 H s 10 -0.278860 2 H s 12 -0.278860 3 H s 4 0.155716 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 0.346958 0.000000 0.000000 0.000111 0.000000 2 H -0.000000 -0.813681 1.483474 -0.000000 -0.000056 0.000051 3 H -0.000000 -0.813681 -1.483474 -0.000000 -0.000056 -0.000051 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 18 neb: final energy -75.973965686809819 neb: running bead 19 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.564D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223426 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1191512 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9739637135 4.81D-03 3.02D-03 383.4 2 -75.9739656981 1.37D-05 9.55D-06 383.7 Total DFT energy = -75.973965698060 One electron energy = -122.090881928101 Coulomb energy = 44.824597144167 Exchange-Corr. energy = -7.540757307430 Nuclear repulsion energy = 8.833076393304 Numeric. integr. density = 10.000001553922 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.758601D-01 MO Center= -2.0D-08, -1.1D-01, -1.4D-09, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.685390 1 O s 1 -0.226346 1 O s 2 0.216755 1 O s Vector 3 Occ=2.000000D+00 E=-4.924906D-01 MO Center= 7.6D-09, -1.3D-01, 1.7D-09, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.407194 1 O pz 9 0.346124 1 O pz 10 0.231174 2 H s 12 -0.231174 3 H s 11 0.211463 2 H s 13 -0.211463 3 H s Vector 4 Occ=2.000000D+00 E=-3.269410D-01 MO Center= 1.2D-07, 2.0D-01, 1.2D-09, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.476482 1 O s 8 0.472255 1 O py 4 0.436592 1 O py Vector 5 Occ=2.000000D+00 E=-2.568624D-01 MO Center= -5.3D-08, 1.1D-01, 3.5D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623393 1 O px 3 0.530534 1 O px Vector 6 Occ=0.000000D+00 E= 8.727781D-02 MO Center= -2.4D-08, -5.5D-01, 7.6D-09, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.947119 1 O s 11 -0.799687 2 H s 13 -0.799687 3 H s 8 -0.473880 1 O py 4 -0.269115 1 O py Vector 7 Occ=0.000000D+00 E= 1.767035D-01 MO Center= -8.2D-09, -4.7D-01, -1.1D-08, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.040517 2 H s 13 -1.040517 3 H s 9 -0.729800 1 O pz 5 -0.372780 1 O pz Vector 8 Occ=0.000000D+00 E= 9.131160D-01 MO Center= -3.5D-09, -3.7D-01, 2.4D-08, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.937936 2 H s 12 -0.937936 3 H s 11 -0.831041 2 H s 13 0.831041 3 H s 9 -0.240426 1 O pz 5 -0.211020 1 O pz Vector 9 Occ=0.000000D+00 E= 9.751071D-01 MO Center= 1.5D-08, -5.2D-01, -2.2D-08, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.936822 2 H s 12 0.936822 3 H s 11 -0.576585 2 H s 13 -0.576585 3 H s 4 0.319084 1 O py Vector 10 Occ=0.000000D+00 E= 1.438547D+00 MO Center= 2.4D-09, 1.1D-01, 3.5D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024539 1 O px 7 -0.970839 1 O px Vector 11 Occ=0.000000D+00 E= 1.527723D+00 MO Center= 5.6D-08, 2.7D-01, 1.9D-09, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.169243 1 O py 4 -0.984468 1 O py 10 0.319659 2 H s 12 0.319659 3 H s 6 -0.156121 1 O s Vector 12 Occ=0.000000D+00 E= 1.644373D+00 MO Center= 2.2D-08, 1.8D-01, -1.6D-11, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.423334 1 O pz 5 -1.034637 1 O pz 11 -0.455089 2 H s 13 0.455089 3 H s 10 -0.202071 2 H s 12 0.202071 3 H s Vector 13 Occ=0.000000D+00 E= 2.730392D+00 MO Center= -1.1D-08, -7.4D-02, -5.7D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.927568 1 O s 2 -1.626735 1 O s 8 -0.482389 1 O py 11 -0.339629 2 H s 13 -0.339629 3 H s 10 -0.278873 2 H s 12 -0.278873 3 H s 4 0.155653 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 0.212765 0.000000 -0.000000 -0.000050 -0.000000 2 H -0.000000 -0.947543 1.483333 0.000000 0.000025 -0.000046 3 H -0.000000 -0.947543 -1.483333 0.000000 0.000025 0.000046 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 19 neb: final energy -75.973965698060454 neb: reducing timestep= 0.25000000000000000 neb: sum0,sum0_old= 1.0936003259061175E-003 6.5181901296895641E-004 1 F 0.25000000000000000 neb: s=g and itm reset to 0 neb: ||,= 1.2765373212023183E-003 7.3463249648093388E-003 neb: running internal beads neb: running bead 2 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.585D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223424 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1191502 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9739577923 4.61D-03 2.65D-03 384.4 2 -75.9739591107 8.89D-06 3.82D-06 384.7 Total DFT energy = -75.973959110716 One electron energy = -122.093804001379 Coulomb energy = 44.824506192770 Exchange-Corr. energy = -7.540842429499 Nuclear repulsion energy = 8.836181127392 Numeric. integr. density = 10.000001446883 Total iterative time = 0.7s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.764764D-01 MO Center= -2.2D-08, 1.1D-01, 4.2D-10, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.685117 1 O s 1 -0.226266 1 O s 2 0.216680 1 O s Vector 3 Occ=2.000000D+00 E=-4.918968D-01 MO Center= 8.7D-09, 1.3D-01, 3.7D-11, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.407439 1 O pz 9 0.346446 1 O pz 10 0.231093 2 H s 12 -0.231093 3 H s 11 0.211973 2 H s 13 -0.211973 3 H s Vector 4 Occ=2.000000D+00 E=-3.279436D-01 MO Center= 1.4D-07, -2.0D-01, 5.4D-10, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 -0.477825 1 O s 8 0.471118 1 O py 4 0.436063 1 O py Vector 5 Occ=2.000000D+00 E=-2.571099D-01 MO Center= -6.6D-08, -1.1D-01, 5.1D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623338 1 O px 3 0.530592 1 O px Vector 6 Occ=0.000000D+00 E= 8.733261D-02 MO Center= -2.8D-08, 5.5D-01, -1.2D-09, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.946212 1 O s 11 -0.799493 2 H s 13 -0.799493 3 H s 8 0.475244 1 O py 4 0.269763 1 O py Vector 7 Occ=0.000000D+00 E= 1.765343D-01 MO Center= -9.3D-09, 4.7D-01, 1.0D-09, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.041429 2 H s 13 -1.041429 3 H s 9 -0.729105 1 O pz 5 -0.372777 1 O pz Vector 8 Occ=0.000000D+00 E= 9.113531D-01 MO Center= -4.1D-09, 3.7D-01, -2.9D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.937477 2 H s 12 -0.937477 3 H s 11 -0.833056 2 H s 13 0.833056 3 H s 9 -0.240366 1 O pz 5 -0.208671 1 O pz Vector 9 Occ=0.000000D+00 E= 9.773318D-01 MO Center= 2.0D-08, 5.2D-01, 2.3D-09, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.936862 2 H s 12 0.936862 3 H s 11 -0.575796 2 H s 13 -0.575796 3 H s 4 -0.322612 1 O py Vector 10 Occ=0.000000D+00 E= 1.438330D+00 MO Center= 3.7D-09, -1.1D-01, 5.1D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024509 1 O px 7 -0.970874 1 O px Vector 11 Occ=0.000000D+00 E= 1.528799D+00 MO Center= 6.4D-08, -2.8D-01, 5.2D-10, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.171626 1 O py 4 -0.983342 1 O py 10 -0.323423 2 H s 12 -0.323423 3 H s 6 0.155833 1 O s Vector 12 Occ=0.000000D+00 E= 1.643075D+00 MO Center= 2.5D-08, -1.8D-01, 6.6D-10, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.420583 1 O pz 5 -1.034792 1 O pz 11 -0.456735 2 H s 13 0.456735 3 H s 10 -0.198959 2 H s 12 0.198959 3 H s Vector 13 Occ=0.000000D+00 E= 2.731209D+00 MO Center= -1.3D-08, 7.4D-02, 3.6D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.928635 1 O s 2 -1.626716 1 O s 8 0.486771 1 O py 11 -0.338940 2 H s 13 -0.338940 3 H s 10 -0.281451 2 H s 12 -0.281451 3 H s 4 -0.157002 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.214969 0.000000 0.000000 -0.000581 -0.000000 2 H -0.000000 0.950957 1.478365 -0.000000 0.000291 -0.000979 3 H -0.000000 0.950957 -1.478365 -0.000000 0.000291 0.000979 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 2 neb: final energy -75.973959110715782 neb: running bead 3 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.593D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223426 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1191512 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9739642390 1.93D-03 1.21D-03 385.3 2 -75.9739645108 4.66D-06 2.72D-06 385.6 Total DFT energy = -75.973964510841 One electron energy = -122.090638895877 Coulomb energy = 44.823815659109 Exchange-Corr. energy = -7.540727084323 Nuclear repulsion energy = 8.833585810251 Numeric. integr. density = 10.000001508048 Total iterative time = 0.7s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.760885D-01 MO Center= -2.3D-08, 4.5D-02, 5.2D-10, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.685298 1 O s 1 -0.226315 1 O s 2 0.216726 1 O s Vector 3 Occ=2.000000D+00 E=-4.922021D-01 MO Center= 9.1D-09, 6.4D-02, 8.1D-11, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.407288 1 O pz 9 0.346278 1 O pz 10 0.231121 2 H s 12 -0.231121 3 H s 11 0.211706 2 H s 13 -0.211706 3 H s Vector 4 Occ=2.000000D+00 E=-3.273752D-01 MO Center= 1.4D-07, -2.7D-01, 9.6D-10, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 -0.477045 1 O s 8 0.471755 1 O py 4 0.436356 1 O py Vector 5 Occ=2.000000D+00 E=-2.569657D-01 MO Center= -6.9D-08, -1.8D-01, 8.0D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623366 1 O px 3 0.530562 1 O px Vector 6 Occ=0.000000D+00 E= 8.726955D-02 MO Center= -2.9D-08, 4.8D-01, 1.1D-09, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.946587 1 O s 11 -0.799535 2 H s 13 -0.799535 3 H s 8 0.474496 1 O py 4 0.269429 1 O py Vector 7 Occ=0.000000D+00 E= 1.765897D-01 MO Center= -9.7D-09, 4.0D-01, -1.5D-09, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.040746 2 H s 13 -1.040746 3 H s 9 -0.729471 1 O pz 5 -0.372799 1 O pz Vector 8 Occ=0.000000D+00 E= 9.123193D-01 MO Center= -4.2D-09, 3.0D-01, -3.6D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.937704 2 H s 12 -0.937704 3 H s 11 -0.832024 2 H s 13 0.832024 3 H s 9 -0.240161 1 O pz 5 -0.210015 1 O pz Vector 9 Occ=0.000000D+00 E= 9.759750D-01 MO Center= 2.1D-08, 4.5D-01, 2.8D-09, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.936785 2 H s 12 0.936785 3 H s 11 -0.576337 2 H s 13 -0.576337 3 H s 4 -0.320581 1 O py Vector 10 Occ=0.000000D+00 E= 1.438453D+00 MO Center= 4.0D-09, -1.8D-01, 8.0D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024525 1 O px 7 -0.970856 1 O px Vector 11 Occ=0.000000D+00 E= 1.528206D+00 MO Center= 6.7D-08, -3.4D-01, 9.2D-10, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.170224 1 O py 4 -0.983988 1 O py 10 -0.321272 2 H s 12 -0.321272 3 H s 6 0.155870 1 O s Vector 12 Occ=0.000000D+00 E= 1.643814D+00 MO Center= 2.6D-08, -2.5D-01, 1.0D-09, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.422078 1 O pz 5 -1.034697 1 O pz 11 -0.455641 2 H s 13 0.455641 3 H s 10 -0.200785 2 H s 12 0.200785 3 H s Vector 13 Occ=0.000000D+00 E= 2.730682D+00 MO Center= -1.4D-08, 5.4D-03, 4.3D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.927844 1 O s 2 -1.626694 1 O s 8 0.484225 1 O py 11 -0.339273 2 H s 13 -0.339273 3 H s 10 -0.279946 2 H s 12 -0.279946 3 H s 4 -0.156253 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.343664 0.000000 0.000000 -0.000304 -0.000000 2 H -0.000000 0.819184 1.481328 -0.000000 0.000152 -0.000384 3 H -0.000000 0.819184 -1.481328 -0.000000 0.000152 0.000384 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 3 neb: final energy -75.973964510841483 neb: running bead 4 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.603D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223426 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1191512 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9739655557 4.51D-04 2.79D-04 386.6 Total DFT energy = -75.973965555677 One electron energy = -122.089792452025 Coulomb energy = 44.824294394446 Exchange-Corr. energy = -7.540726858138 Nuclear repulsion energy = 8.832259360040 Numeric. integr. density = 10.000001565400 Total iterative time = 0.8s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.757524D-01 MO Center= -4.5D-10, -2.4D-02, 5.1D-10, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.685462 1 O s 1 -0.226363 1 O s 2 0.216772 1 O s Vector 3 Occ=2.000000D+00 E=-4.925630D-01 MO Center= 9.7D-09, -4.9D-03, 1.1D-10, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.407149 1 O pz 9 0.346080 1 O pz 10 0.231163 2 H s 12 -0.231163 3 H s 11 0.211422 2 H s 13 -0.211422 3 H s Vector 4 Occ=2.000000D+00 E=-3.267967D-01 MO Center= 4.1D-08, -3.4D-01, 9.6D-10, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 -0.476318 1 O s 8 0.472365 1 O py 4 0.436666 1 O py Vector 5 Occ=2.000000D+00 E=-2.568276D-01 MO Center= 3.0D-08, -2.5D-01, 7.8D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623395 1 O px 3 0.530531 1 O px Vector 6 Occ=0.000000D+00 E= 8.725743D-02 MO Center= 3.6D-09, 4.1D-01, -1.3D-09, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.947160 1 O s 11 -0.799681 2 H s 13 -0.799681 3 H s 8 0.473701 1 O py 4 0.269045 1 O py Vector 7 Occ=0.000000D+00 E= 1.767139D-01 MO Center= -1.0D-08, 3.4D-01, 8.5D-10, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.040310 2 H s 13 -1.040310 3 H s 9 -0.729897 1 O pz 5 -0.372794 1 O pz Vector 8 Occ=0.000000D+00 E= 9.133737D-01 MO Center= -4.5D-09, 2.3D-01, -3.4D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.937994 2 H s 12 -0.937994 3 H s 11 -0.830784 2 H s 13 0.830784 3 H s 9 -0.240325 1 O pz 5 -0.211372 1 O pz Vector 9 Occ=0.000000D+00 E= 9.747372D-01 MO Center= -1.4D-08, 3.8D-01, 2.6D-09, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.936781 2 H s 12 0.936781 3 H s 11 -0.576752 2 H s 13 -0.576752 3 H s 4 -0.318569 1 O py Vector 10 Occ=0.000000D+00 E= 1.438577D+00 MO Center= -3.1D-09, -2.5D-01, 7.8D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024541 1 O px 7 -0.970837 1 O px Vector 11 Occ=0.000000D+00 E= 1.527564D+00 MO Center= 2.0D-08, -4.1D-01, 8.7D-10, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.168875 1 O py 4 -0.984626 1 O py 10 -0.319086 2 H s 12 -0.319086 3 H s 6 0.156094 1 O s Vector 12 Occ=0.000000D+00 E= 1.644570D+00 MO Center= 2.8D-08, -3.1D-01, 9.8D-10, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.423723 1 O pz 5 -1.034611 1 O pz 11 -0.454776 2 H s 13 0.454776 3 H s 10 -0.202568 2 H s 12 0.202568 3 H s Vector 13 Occ=0.000000D+00 E= 2.730240D+00 MO Center= 3.0D-08, -6.4D-02, 5.1D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.927328 1 O s 2 -1.626722 1 O s 8 0.481713 1 O py 11 -0.339707 2 H s 13 -0.339707 3 H s 10 -0.278469 2 H s 12 -0.278469 3 H s 4 -0.155456 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.472746 0.000000 -0.000000 0.000150 -0.000000 2 H -0.000000 0.686759 1.484139 0.000000 -0.000075 0.000132 3 H -0.000000 0.686759 -1.484139 0.000000 -0.000075 -0.000132 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 4 neb: final energy -75.973965555677054 neb: running bead 5 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.593D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223424 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1191502 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9739609654 1.06D-03 5.74D-04 387.0 2 -75.9739610707 3.10D-05 1.34D-05 387.2 Total DFT energy = -75.973961070707 One electron energy = -122.088620086702 Coulomb energy = 44.824828779242 Exchange-Corr. energy = -7.540694128520 Nuclear repulsion energy = 8.830524365273 Numeric. integr. density = 10.000001628579 Total iterative time = 0.4s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.753304D-01 MO Center= -2.3D-08, -9.3D-02, 5.3D-10, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.685618 1 O s 1 -0.226414 1 O s 2 0.216818 1 O s Vector 3 Occ=2.000000D+00 E=-4.930048D-01 MO Center= 9.3D-09, -7.4D-02, 1.0D-10, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.406983 1 O pz 9 0.345851 1 O pz 10 0.231242 2 H s 12 -0.231242 3 H s 11 0.211021 2 H s 13 -0.211021 3 H s Vector 4 Occ=2.000000D+00 E=-3.260689D-01 MO Center= 1.5D-07, -4.1D-01, 8.1D-10, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 -0.475313 1 O s 8 0.473247 1 O py 4 0.437053 1 O py Vector 5 Occ=2.000000D+00 E=-2.566446D-01 MO Center= -7.2D-08, -3.2D-01, 7.3D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623442 1 O px 3 0.530482 1 O px Vector 6 Occ=0.000000D+00 E= 8.722915D-02 MO Center= -3.0D-08, 3.4D-01, -1.2D-09, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.947925 1 O s 11 -0.799855 2 H s 13 -0.799855 3 H s 8 0.472681 1 O py 4 0.268541 1 O py Vector 7 Occ=0.000000D+00 E= 1.768582D-01 MO Center= -1.0D-08, 2.6D-01, 8.5D-10, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.039772 2 H s 13 -1.039772 3 H s 9 -0.730405 1 O pz 5 -0.372775 1 O pz Vector 8 Occ=0.000000D+00 E= 9.146616D-01 MO Center= -4.3D-09, 1.6D-01, -3.4D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.938333 2 H s 12 -0.938333 3 H s 11 -0.829289 2 H s 13 0.829289 3 H s 9 -0.240484 1 O pz 5 -0.213075 1 O pz Vector 9 Occ=0.000000D+00 E= 9.731798D-01 MO Center= 2.1D-08, 3.1D-01, 2.6D-09, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.936783 2 H s 12 0.936783 3 H s 11 -0.577266 2 H s 13 -0.577266 3 H s 4 -0.316031 1 O py Vector 10 Occ=0.000000D+00 E= 1.438740D+00 MO Center= 4.1D-09, -3.2D-01, 7.3D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024566 1 O px 7 -0.970807 1 O px Vector 11 Occ=0.000000D+00 E= 1.526798D+00 MO Center= 6.9D-08, -4.8D-01, 8.3D-10, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.167187 1 O py 4 -0.985432 1 O py 10 -0.316405 2 H s 12 -0.316405 3 H s 6 0.156382 1 O s Vector 12 Occ=0.000000D+00 E= 1.645518D+00 MO Center= 2.7D-08, -3.8D-01, 9.2D-10, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.425750 1 O pz 5 -1.034498 1 O pz 11 -0.453689 2 H s 13 0.453689 3 H s 10 -0.204787 2 H s 12 0.204787 3 H s Vector 13 Occ=0.000000D+00 E= 2.729695D+00 MO Center= -1.4D-08, -1.3D-01, 4.8D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.926665 1 O s 2 -1.626752 1 O s 8 0.478603 1 O py 11 -0.340229 2 H s 13 -0.340229 3 H s 10 -0.276651 2 H s 12 -0.276651 3 H s 4 -0.154477 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.602465 0.000000 0.000000 0.000615 -0.000000 2 H -0.000000 0.552934 1.487605 -0.000000 -0.000308 0.000747 3 H -0.000000 0.552934 -1.487605 -0.000000 -0.000308 -0.000747 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 5 neb: final energy -75.973961070707475 neb: running bead 6 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.883D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223426 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1191512 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9730011510 3.98D-02 2.47D-02 387.6 2 -75.9731420041 1.35D-03 6.08D-04 387.8 3 -75.9731421800 5.14D-06 2.69D-06 388.0 Total DFT energy = -75.973142180007 One electron energy = -122.075361904009 Coulomb energy = 44.835591339164 Exchange-Corr. energy = -7.540514724188 Nuclear repulsion energy = 8.807143109026 Numeric. integr. density = 10.000000213195 Total iterative time = 0.6s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.691239D-01 MO Center= -1.9D-07, -1.5D-01, 3.7D-10, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.687928 1 O s 1 -0.227171 1 O s 2 0.217533 1 O s Vector 3 Occ=2.000000D+00 E=-4.993378D-01 MO Center= 3.3D-08, -1.3D-01, 3.9D-11, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.404570 1 O pz 9 0.342563 1 O pz 10 0.232067 2 H s 12 -0.232067 3 H s 11 0.205780 2 H s 13 -0.205780 3 H s Vector 4 Occ=2.000000D+00 E=-3.152221D-01 MO Center= 3.8D-07, -4.6D-01, 5.1D-10, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.485671 1 O py 6 -0.460610 1 O s 4 0.442895 1 O py Vector 5 Occ=2.000000D+00 E=-2.538976D-01 MO Center= 1.5D-09, -3.6D-01, 4.6D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.624109 1 O px 3 0.529778 1 O px Vector 6 Occ=0.000000D+00 E= 8.646072D-02 MO Center= 9.4D-09, 2.6D-01, -1.1D-09, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.958932 1 O s 11 -0.801709 2 H s 13 -0.801709 3 H s 8 0.456713 1 O py 4 0.260774 1 O py Vector 7 Occ=0.000000D+00 E= 1.792422D-01 MO Center= -3.8D-08, 2.0D-01, 8.8D-10, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.033371 2 H s 13 -1.033371 3 H s 9 -0.738068 1 O pz 5 -0.372336 1 O pz Vector 8 Occ=0.000000D+00 E= 9.350342D-01 MO Center= -1.4D-08, 8.7D-02, -1.1D-08, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.943030 2 H s 12 -0.943030 3 H s 11 -0.807544 2 H s 13 0.807544 3 H s 5 -0.239941 1 O pz 9 -0.241035 1 O pz Vector 9 Occ=0.000000D+00 E= 9.493196D-01 MO Center= -5.5D-08, 2.5D-01, 1.0D-08, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.935781 2 H s 12 0.935781 3 H s 11 -0.585834 2 H s 13 -0.585834 3 H s 4 -0.278922 1 O py 8 -0.152287 1 O py Vector 10 Occ=0.000000D+00 E= 1.441208D+00 MO Center= -2.3D-09, -3.6D-01, 4.6D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024930 1 O px 7 -0.970379 1 O px Vector 11 Occ=0.000000D+00 E= 1.515873D+00 MO Center= 2.3D-07, -5.0D-01, 5.2D-10, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.142327 1 O py 4 -0.996297 1 O py 10 -0.277013 2 H s 12 -0.277013 3 H s 6 0.159684 1 O s Vector 12 Occ=0.000000D+00 E= 1.661231D+00 MO Center= 1.0D-07, -4.4D-01, 5.7D-10, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.458120 1 O pz 5 -1.032335 1 O pz 11 -0.437876 2 H s 13 0.437876 3 H s 10 -0.240098 2 H s 12 0.240098 3 H s Vector 13 Occ=0.000000D+00 E= 2.721682D+00 MO Center= -2.2D-09, -1.9D-01, 3.3D-10, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.916709 1 O s 2 -1.626935 1 O s 8 0.432682 1 O py 11 -0.347657 2 H s 13 -0.347657 3 H s 10 -0.250117 2 H s 12 -0.250117 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.684275 0.000000 -0.000000 0.008677 -0.000000 2 H -0.000000 0.407586 1.538204 0.000000 -0.004339 0.009523 3 H -0.000000 0.407586 -1.538204 0.000000 -0.004339 -0.009523 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 6 neb: final energy -75.973142180006590 neb: running bead 7 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.613D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223426 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1191512 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9658395586 3.01D-02 1.77D-02 388.3 2 -75.9659434493 2.07D-04 1.38D-04 388.6 Total DFT energy = -75.965943449322 One electron energy = -122.229730199428 Coulomb energy = 44.960339179720 Exchange-Corr. energy = -7.547770219329 Nuclear repulsion energy = 8.851217789716 Numeric. integr. density = 9.999997981730 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.573335D-01 MO Center= -2.8D-08, -1.5D-01, 2.5D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.689268 1 O s 1 -0.228396 1 O s 2 0.218710 1 O s Vector 3 Occ=2.000000D+00 E=-5.165725D-01 MO Center= 9.9D-09, -1.4D-01, -6.0D-11, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.400703 1 O pz 9 0.334699 1 O pz 10 0.234784 2 H s 12 -0.234784 3 H s 11 0.192536 2 H s 13 -0.192536 3 H s Vector 4 Occ=2.000000D+00 E=-2.879124D-01 MO Center= 2.1D-07, -4.5D-01, 2.2D-10, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.519601 1 O py 4 0.459165 1 O py 6 -0.418631 1 O s Vector 5 Occ=2.000000D+00 E=-2.466866D-01 MO Center= -1.2D-07, -3.3D-01, 2.1D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.626441 1 O px 3 0.527311 1 O px Vector 6 Occ=0.000000D+00 E= 8.564814D-02 MO Center= -3.9D-08, 1.9D-01, -9.1D-10, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.002468 1 O s 11 -0.808501 2 H s 13 -0.808501 3 H s 8 0.405306 1 O py 4 0.233336 1 O py Vector 7 Occ=0.000000D+00 E= 1.899480D-01 MO Center= -1.4D-08, 1.6D-01, 9.5D-10, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.043287 2 H s 13 -1.043287 3 H s 9 -0.758942 1 O pz 5 -0.366837 1 O pz Vector 8 Occ=0.000000D+00 E= 8.958213D-01 MO Center= 1.6D-08, 2.1D-01, -1.7D-09, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.931847 2 H s 12 0.931847 3 H s 11 -0.602788 2 H s 13 -0.602788 3 H s 4 -0.194773 1 O py 8 -0.166913 1 O py Vector 9 Occ=0.000000D+00 E= 9.977440D-01 MO Center= -2.7D-09, 2.1D-02, 1.3D-09, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.954109 2 H s 12 -0.954109 3 H s 11 -0.747428 2 H s 13 0.747428 3 H s 5 -0.317792 1 O pz 9 -0.252104 1 O pz Vector 10 Occ=0.000000D+00 E= 1.448225D+00 MO Center= 1.6D-09, -3.3D-01, 2.1D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.026202 1 O px 7 -0.968875 1 O px Vector 11 Occ=0.000000D+00 E= 1.493567D+00 MO Center= 8.1D-08, -4.4D-01, 2.1D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.086159 1 O py 4 1.015408 1 O py 10 0.187844 2 H s 12 0.187844 3 H s 6 -0.168966 1 O s Vector 12 Occ=0.000000D+00 E= 1.712694D+00 MO Center= 3.4D-08, -4.4D-01, 2.3D-10, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.565184 1 O pz 5 -1.022626 1 O pz 11 -0.418415 2 H s 13 0.418415 3 H s 10 -0.339923 2 H s 12 0.339923 3 H s Vector 13 Occ=0.000000D+00 E= 2.711010D+00 MO Center= -1.1D-08, -2.0D-01, 2.0D-10, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.909184 1 O s 2 -1.628600 1 O s 11 -0.368876 2 H s 13 -0.368876 3 H s 8 0.328302 1 O py 10 -0.193894 2 H s 12 -0.193894 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.630457 0.000000 0.000000 0.036426 -0.000000 2 H -0.000000 0.278580 1.636788 -0.000000 -0.018213 0.019933 3 H -0.000000 0.278580 -1.636788 -0.000000 -0.018213 -0.019933 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 7 neb: final energy -75.965943449321571 neb: running bead 8 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.798D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223426 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1191512 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9502991780 2.84D-02 1.81D-02 389.0 2 -75.9504152120 2.53D-04 1.27D-04 389.3 Total DFT energy = -75.950415212002 One electron energy = -122.616703093667 Coulomb energy = 45.215504770283 Exchange-Corr. energy = -7.563886032823 Nuclear repulsion energy = 9.014669144205 Numeric. integr. density = 10.000000101190 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.455114D-01 MO Center= -6.0D-08, -8.6D-02, 1.3D-10, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.686677 1 O s 1 -0.229429 1 O s 2 0.219678 1 O s Vector 3 Occ=2.000000D+00 E=-5.369868D-01 MO Center= 2.1D-08, -9.1D-02, -3.4D-11, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.399083 1 O pz 9 0.327460 1 O pz 10 0.237724 2 H s 12 -0.237724 3 H s 11 0.177097 2 H s 13 -0.177097 3 H s Vector 4 Occ=2.000000D+00 E=-2.576545D-01 MO Center= 6.2D-07, -3.6D-01, 1.3D-10, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.565276 1 O py 4 0.481533 1 O py 6 -0.342333 1 O s Vector 5 Occ=2.000000D+00 E=-2.377315D-01 MO Center= -4.0D-07, -2.4D-01, 1.1D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.629949 1 O px 3 0.523588 1 O px Vector 6 Occ=0.000000D+00 E= 8.687625D-02 MO Center= -1.0D-07, 1.5D-01, -3.3D-10, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.073654 1 O s 11 -0.817493 2 H s 13 -0.817493 3 H s 8 0.318672 1 O py 4 0.184060 1 O py Vector 7 Occ=0.000000D+00 E= 2.055788D-01 MO Center= -3.7D-08, 1.5D-01, 3.5D-10, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.078530 2 H s 13 -1.078530 3 H s 9 -0.782528 1 O pz 5 -0.354240 1 O pz Vector 8 Occ=0.000000D+00 E= 8.417965D-01 MO Center= -7.3D-10, 1.9D-01, -5.1D-10, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.922322 2 H s 12 0.922322 3 H s 11 -0.619234 2 H s 13 -0.619234 3 H s 8 -0.159801 1 O py Vector 9 Occ=0.000000D+00 E= 1.092032D+00 MO Center= -1.6D-09, 3.2D-03, 3.0D-10, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.958844 2 H s 12 -0.958844 3 H s 11 -0.678675 2 H s 13 0.678675 3 H s 5 -0.431201 1 O pz 9 -0.250915 1 O pz Vector 10 Occ=0.000000D+00 E= 1.457576D+00 MO Center= 1.3D-08, -2.4D-01, 1.1D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.028106 1 O px 7 -0.966598 1 O px Vector 11 Occ=0.000000D+00 E= 1.478470D+00 MO Center= 1.8D-07, -3.0D-01, 1.2D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.026598 1 O py 8 -1.028792 1 O py 6 -0.160796 1 O s Vector 12 Occ=0.000000D+00 E= 1.799367D+00 MO Center= 8.6D-08, -3.6D-01, 1.1D-10, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.743817 1 O pz 5 -0.997173 1 O pz 10 -0.490481 2 H s 12 0.490481 3 H s 11 -0.419125 2 H s 13 0.419125 3 H s Vector 13 Occ=0.000000D+00 E= 2.711896D+00 MO Center= -1.7D-08, -1.5D-01, 1.1D-10, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.917023 1 O s 2 -1.630772 1 O s 11 -0.395273 2 H s 13 -0.395273 3 H s 8 0.218831 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.448098 0.000000 0.000000 0.062177 -0.000000 2 H -0.000000 0.214158 1.710643 -0.000000 -0.031088 0.016532 3 H -0.000000 0.214158 -1.710643 -0.000000 -0.031088 -0.016532 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 8 neb: final energy -75.950415212001559 neb: running bead 9 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.939D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223426 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1191512 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9329383487 1.96D-02 1.37D-02 389.7 2 -75.9330020742 1.60D-04 7.84D-05 390.0 Total DFT energy = -75.933002074214 One electron energy = -122.971543802885 Coulomb energy = 45.447415007657 Exchange-Corr. energy = -7.577126390833 Nuclear repulsion energy = 9.168253111846 Numeric. integr. density = 10.000001963707 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.327316D-01 MO Center= -6.5D-08, -4.2D-02, 6.0D-11, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.684506 1 O s 1 -0.230659 1 O s 2 0.220848 1 O s Vector 3 Occ=2.000000D+00 E=-5.518149D-01 MO Center= 4.5D-08, -5.5D-02, -2.0D-11, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.398874 1 O pz 9 0.325356 1 O pz 10 0.237944 2 H s 12 -0.237944 3 H s 11 0.164669 2 H s 13 -0.164669 3 H s Vector 4 Occ=2.000000D+00 E=-2.360040D-01 MO Center= 1.1D-06, -2.4D-01, 6.5D-11, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.607467 1 O py 4 0.503125 1 O py 6 -0.224615 1 O s Vector 5 Occ=2.000000D+00 E=-2.299785D-01 MO Center= -6.9D-07, -1.4D-01, 4.8D-11, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.633097 1 O px 3 0.520233 1 O px Vector 6 Occ=0.000000D+00 E= 8.874873D-02 MO Center= -1.4D-07, 9.9D-02, -2.2D-10, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.138492 1 O s 11 -0.821529 2 H s 13 -0.821529 3 H s 8 0.203299 1 O py 10 -0.167417 2 H s 12 -0.167417 3 H s Vector 7 Occ=0.000000D+00 E= 2.175891D-01 MO Center= -9.2D-08, 1.1D-01, 2.2D-10, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.109826 2 H s 13 -1.109826 3 H s 9 -0.800496 1 O pz 5 -0.341297 1 O pz Vector 8 Occ=0.000000D+00 E= 8.012153D-01 MO Center= -5.6D-07, 1.3D-01, -2.0D-10, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.909129 2 H s 12 0.909129 3 H s 11 -0.637811 2 H s 13 -0.637811 3 H s Vector 9 Occ=0.000000D+00 E= 1.183501D+00 MO Center= 6.5D-10, -2.3D-03, 1.1D-10, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.939252 2 H s 12 -0.939252 3 H s 11 -0.637091 2 H s 13 0.637091 3 H s 5 -0.550455 1 O pz 9 -0.188188 1 O pz Vector 10 Occ=0.000000D+00 E= 1.465843D+00 MO Center= 6.7D-07, -1.4D-01, 4.8D-11, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.029808 1 O px 7 -0.964539 1 O px Vector 11 Occ=0.000000D+00 E= 1.472848D+00 MO Center= 1.3D-07, -1.8D-01, 5.6D-11, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.030202 1 O py 8 -0.986995 1 O py Vector 12 Occ=0.000000D+00 E= 1.913337D+00 MO Center= 2.2D-07, -2.6D-01, 4.9D-11, r^2= 9.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.945756 1 O pz 5 -0.954040 1 O pz 10 -0.664508 2 H s 12 0.664508 3 H s 11 -0.426029 2 H s 13 0.426029 3 H s Vector 13 Occ=0.000000D+00 E= 2.718291D+00 MO Center= 5.8D-08, -9.3D-02, 5.4D-11, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.924793 1 O s 2 -1.631457 1 O s 11 -0.415742 2 H s 13 -0.415742 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.269985 0.000000 0.000000 0.056563 -0.000000 2 H -0.000000 0.130727 1.755949 -0.000000 -0.028282 0.007201 3 H -0.000000 0.130727 -1.755949 -0.000000 -0.028282 -0.007201 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 9 neb: final energy -75.933002074214102 neb: running bead 10 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.941D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223426 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1191512 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9219091465 9.29D-03 6.75D-03 390.3 2 -75.9219234965 4.02D-05 2.10D-05 390.6 Total DFT energy = -75.921923496462 One electron energy = -123.166915855956 Coulomb energy = 45.574784947467 Exchange-Corr. energy = -7.583623558976 Nuclear repulsion energy = 9.253830971002 Numeric. integr. density = 10.000000770138 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.237871D-01 MO Center= -4.4D-08, -1.2D-02, 1.7D-11, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.683940 1 O s 1 -0.231672 1 O s 2 0.221866 1 O s Vector 3 Occ=2.000000D+00 E=-5.592494D-01 MO Center= 6.1D-08, -1.9D-02, -9.3D-12, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.399131 1 O pz 9 0.326665 1 O pz 10 0.236632 2 H s 12 -0.236632 3 H s 11 0.157388 2 H s 13 -0.157388 3 H s Vector 4 Occ=2.000000D+00 E=-2.264140D-01 MO Center= 8.0D-07, -8.6D-02, 1.9D-11, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.631851 1 O py 4 0.516345 1 O py Vector 5 Occ=2.000000D+00 E=-2.258438D-01 MO Center= -2.7D-07, -4.8D-02, 1.3D-11, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.634834 1 O px 3 0.518376 1 O px Vector 6 Occ=0.000000D+00 E= 9.040959D-02 MO Center= 2.2D-08, 3.5D-02, -4.7D-11, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.175218 1 O s 11 -0.821985 2 H s 13 -0.821985 3 H s 10 -0.179081 2 H s 12 -0.179081 3 H s Vector 7 Occ=0.000000D+00 E= 2.238041D-01 MO Center= -1.3D-07, 3.9D-02, 4.8D-11, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.126617 2 H s 13 -1.126617 3 H s 9 -0.810418 1 O pz 5 -0.333504 1 O pz Vector 8 Occ=0.000000D+00 E= 7.808106D-01 MO Center= -2.2D-07, 4.9D-02, -4.6D-11, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.900169 2 H s 12 0.900169 3 H s 11 -0.650936 2 H s 13 -0.650936 3 H s Vector 9 Occ=0.000000D+00 E= 1.237343D+00 MO Center= 1.7D-09, -9.3D-04, 2.2D-11, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.911142 2 H s 12 -0.911142 3 H s 5 -0.626715 1 O pz 11 -0.622554 2 H s 13 0.622554 3 H s Vector 10 Occ=0.000000D+00 E= 1.470323D+00 MO Center= 3.0D-07, -4.8D-02, 1.3D-11, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.030744 1 O px 7 -0.963396 1 O px Vector 11 Occ=0.000000D+00 E= 1.471093D+00 MO Center= -1.7D-07, -6.2D-02, 1.5D-11, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.030835 1 O py 8 -0.965914 1 O py Vector 12 Occ=0.000000D+00 E= 2.009025D+00 MO Center= 3.2D-07, -9.7D-02, 1.5D-11, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 2.086429 1 O pz 5 -0.917512 1 O pz 10 -0.787100 2 H s 12 0.787100 3 H s 11 -0.433848 2 H s 13 0.433848 3 H s Vector 13 Occ=0.000000D+00 E= 2.723154D+00 MO Center= 2.5D-07, -3.2D-02, 1.4D-11, r^2= 8.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.929015 1 O s 2 -1.631523 1 O s 11 -0.426727 2 H s 13 -0.426727 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.090864 0.000000 -0.000000 0.022332 -0.000000 2 H -0.000000 0.044236 1.778076 0.000000 -0.011166 0.000046 3 H -0.000000 0.044236 -1.778076 0.000000 -0.011166 -0.000046 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 10 neb: final energy -75.921923496461957 neb: running bead 11 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.941D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223426 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1191512 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9218370391 4.59D-03 3.36D-03 391.1 2 -75.9218405535 1.36D-05 7.01D-06 391.3 Total DFT energy = -75.921840553499 One electron energy = -123.168515542197 Coulomb energy = 45.575801918080 Exchange-Corr. energy = -7.583678169392 Nuclear repulsion energy = 9.254551240010 Numeric. integr. density = 10.000000806309 Total iterative time = 0.6s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.237199D-01 MO Center= -4.0D-08, 1.2D-02, -2.4D-11, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.683938 1 O s 1 -0.231680 1 O s 2 0.221875 1 O s Vector 3 Occ=2.000000D+00 E=-5.593056D-01 MO Center= 6.2D-08, 1.8D-02, 9.0D-12, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.399138 1 O pz 9 0.326682 1 O pz 10 0.236618 2 H s 12 -0.236618 3 H s 11 0.157329 2 H s 13 -0.157329 3 H s Vector 4 Occ=2.000000D+00 E=-2.263525D-01 MO Center= 7.8D-07, 8.4D-02, -2.2D-11, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.632027 1 O py 4 0.516444 1 O py Vector 5 Occ=2.000000D+00 E=-2.258143D-01 MO Center= -2.4D-07, 4.7D-02, -1.6D-11, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.634846 1 O px 3 0.518364 1 O px Vector 6 Occ=0.000000D+00 E= 9.043044D-02 MO Center= 2.0D-08, -3.4D-02, 9.7D-11, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.175499 1 O s 11 -0.821994 2 H s 13 -0.821994 3 H s 10 -0.179160 2 H s 12 -0.179160 3 H s Vector 7 Occ=0.000000D+00 E= 2.238511D-01 MO Center= -1.3D-07, -3.8D-02, -1.0D-10, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.126752 2 H s 13 -1.126752 3 H s 9 -0.810491 1 O pz 5 -0.333441 1 O pz Vector 8 Occ=0.000000D+00 E= 7.806723D-01 MO Center= -1.9D-07, -4.7D-02, 7.9D-11, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.900104 2 H s 12 0.900104 3 H s 11 -0.651025 2 H s 13 -0.651025 3 H s Vector 9 Occ=0.000000D+00 E= 1.237756D+00 MO Center= 1.7D-09, 8.8D-04, -4.4D-11, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.910886 2 H s 12 -0.910886 3 H s 5 -0.627298 1 O pz 11 -0.622464 2 H s 13 0.622464 3 H s Vector 10 Occ=0.000000D+00 E= 1.470356D+00 MO Center= 2.8D-07, 4.7D-02, -1.6D-11, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.030750 1 O px 7 -0.963388 1 O px Vector 11 Occ=0.000000D+00 E= 1.471083D+00 MO Center= -1.7D-07, 6.0D-02, -1.8D-11, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.030837 1 O py 8 -0.965768 1 O py Vector 12 Occ=0.000000D+00 E= 2.009841D+00 MO Center= 3.3D-07, 9.4D-02, -1.3D-11, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 2.087568 1 O pz 5 -0.917205 1 O pz 10 -0.788076 2 H s 12 0.788076 3 H s 11 -0.433941 2 H s 13 0.433941 3 H s Vector 13 Occ=0.000000D+00 E= 2.723199D+00 MO Center= 2.6D-07, 3.1D-02, -2.1D-11, r^2= 8.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.929062 1 O s 2 -1.631525 1 O s 11 -0.426813 2 H s 13 -0.426813 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 0.088288 -0.000000 -0.000000 -0.021732 0.000000 2 H -0.000000 -0.043047 1.778210 0.000000 0.010866 -0.000023 3 H -0.000000 -0.043047 -1.778210 0.000000 0.010866 0.000023 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 11 neb: final energy -75.921840553498853 neb: running bead 12 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.867D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223426 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1191512 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9326969239 1.46D-02 1.01D-02 392.2 2 -75.9327320765 9.56D-05 4.66D-05 392.5 Total DFT energy = -75.932732076525 One electron energy = -122.977603753221 Coulomb energy = 45.451222056037 Exchange-Corr. energy = -7.577350229771 Nuclear repulsion energy = 9.170999850430 Numeric. integr. density = 10.000001965100 Total iterative time = 1.0s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.325402D-01 MO Center= -1.1D-07, 4.1D-02, -7.3D-11, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.684475 1 O s 1 -0.230682 1 O s 2 0.220871 1 O s Vector 3 Occ=2.000000D+00 E=-5.520354D-01 MO Center= 3.2D-08, 5.4D-02, 7.5D-11, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.398891 1 O pz 9 0.325355 1 O pz 10 0.237932 2 H s 12 -0.237932 3 H s 11 0.164470 2 H s 13 -0.164470 3 H s Vector 4 Occ=2.000000D+00 E=-2.357358D-01 MO Center= 1.3D-06, 2.4D-01, -7.6D-11, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.608086 1 O py 4 0.503456 1 O py 6 0.222201 1 O s Vector 5 Occ=2.000000D+00 E=-2.298718D-01 MO Center= -9.0D-07, 1.4D-01, -5.3D-11, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.633141 1 O px 3 0.520186 1 O px Vector 6 Occ=0.000000D+00 E= 8.881774D-02 MO Center= -1.5D-07, -9.8D-02, 6.0D-12, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.139525 1 O s 11 -0.821613 2 H s 13 -0.821613 3 H s 8 -0.201051 1 O py 10 -0.167691 2 H s 12 -0.167691 3 H s Vector 7 Occ=0.000000D+00 E= 2.177681D-01 MO Center= -6.6D-08, -1.1D-01, -3.2D-11, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.110343 2 H s 13 -1.110343 3 H s 9 -0.800751 1 O pz 5 -0.341081 1 O pz Vector 8 Occ=0.000000D+00 E= 8.006931D-01 MO Center= -4.2D-08, -1.3D-01, 1.2D-10, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.908933 2 H s 12 0.908933 3 H s 11 -0.638043 2 H s 13 -0.638043 3 H s Vector 9 Occ=0.000000D+00 E= 1.184958D+00 MO Center= 4.9D-10, 2.2D-03, -3.3D-11, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.938755 2 H s 12 -0.938755 3 H s 11 -0.636580 2 H s 13 0.636580 3 H s 5 -0.552366 1 O pz 9 -0.186810 1 O pz Vector 10 Occ=0.000000D+00 E= 1.465962D+00 MO Center= 2.4D-08, 1.4D-01, -5.3D-11, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.029832 1 O px 7 -0.964510 1 O px Vector 11 Occ=0.000000D+00 E= 1.472797D+00 MO Center= 2.8D-07, 1.8D-01, -6.4D-11, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.030228 1 O py 8 -0.986442 1 O py Vector 12 Occ=0.000000D+00 E= 1.915386D+00 MO Center= 1.6D-07, 2.6D-01, -7.3D-11, r^2= 9.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.949198 1 O pz 5 -0.953202 1 O pz 10 -0.667431 2 H s 12 0.667431 3 H s 11 -0.426267 2 H s 13 0.426267 3 H s Vector 13 Occ=0.000000D+00 E= 2.718442D+00 MO Center= -7.4D-09, 9.2D-02, -4.6D-11, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.924995 1 O s 2 -1.631476 1 O s 11 -0.416067 2 H s 13 -0.416067 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 0.266757 -0.000000 0.000000 -0.056181 0.000000 2 H -0.000000 -0.129283 1.756422 -0.000000 0.028090 0.006979 3 H -0.000000 -0.129283 -1.756422 -0.000000 0.028090 -0.006979 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 12 neb: final energy -75.932732076525284 neb: running bead 13 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.752D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223426 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1191512 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9498972203 2.13D-02 1.37D-02 392.7 2 -75.9499628257 1.56D-04 8.61D-05 392.9 Total DFT energy = -75.949962825728 One electron energy = -122.627116154747 Coulomb energy = 45.222347948324 Exchange-Corr. energy = -7.564304742192 Nuclear repulsion energy = 9.019110122887 Numeric. integr. density = 10.000000010849 Total iterative time = 0.3s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.451826D-01 MO Center= -5.0D-08, 8.4D-02, -7.6D-10, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.686602 1 O s 1 -0.229458 1 O s 2 0.219705 1 O s Vector 3 Occ=2.000000D+00 E=-5.374412D-01 MO Center= 1.7D-08, 9.0D-02, 9.3D-11, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.399069 1 O pz 9 0.327343 1 O pz 10 0.237763 2 H s 12 -0.237763 3 H s 11 0.176731 2 H s 13 -0.176731 3 H s Vector 4 Occ=2.000000D+00 E=-2.569584D-01 MO Center= 5.0D-07, 3.6D-01, -5.0D-10, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.566456 1 O py 4 0.482126 1 O py 6 0.339840 1 O s Vector 5 Occ=2.000000D+00 E=-2.374958D-01 MO Center= -3.2D-07, 2.3D-01, -4.7D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.630037 1 O px 3 0.523494 1 O px Vector 6 Occ=0.000000D+00 E= 8.692419D-02 MO Center= -7.8D-08, -1.5D-01, 5.0D-09, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.075507 1 O s 11 -0.817673 2 H s 13 -0.817673 3 H s 8 -0.316074 1 O py 4 -0.182559 1 O py Vector 7 Occ=0.000000D+00 E= 2.059495D-01 MO Center= -2.9D-08, -1.5D-01, -5.6D-09, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.079460 2 H s 13 -1.079460 3 H s 9 -0.783066 1 O pz 5 -0.353880 1 O pz Vector 8 Occ=0.000000D+00 E= 8.405669D-01 MO Center= 1.2D-08, -1.9D-01, 4.8D-09, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.922005 2 H s 12 0.922005 3 H s 11 -0.619681 2 H s 13 -0.619681 3 H s 8 0.159083 1 O py Vector 9 Occ=0.000000D+00 E= 1.094549D+00 MO Center= -1.2D-09, -2.9D-03, -3.4D-09, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.958690 2 H s 12 -0.958690 3 H s 11 -0.677211 2 H s 13 0.677211 3 H s 5 -0.434306 1 O pz 9 -0.250139 1 O pz Vector 10 Occ=0.000000D+00 E= 1.457826D+00 MO Center= -5.4D-09, 2.3D-01, -4.7D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.028154 1 O px 7 -0.966540 1 O px Vector 11 Occ=0.000000D+00 E= 1.478250D+00 MO Center= 1.5D-07, 3.0D-01, -4.6D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.026760 1 O py 8 -1.027508 1 O py 6 0.160125 1 O s Vector 12 Occ=0.000000D+00 E= 1.801983D+00 MO Center= 6.8D-08, 3.6D-01, -2.0D-10, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.748908 1 O pz 5 -0.996267 1 O pz 10 -0.494787 2 H s 12 0.494787 3 H s 11 -0.419270 2 H s 13 0.419270 3 H s Vector 13 Occ=0.000000D+00 E= 2.712041D+00 MO Center= -1.5D-08, 1.5D-01, -7.6D-10, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.917260 1 O s 2 -1.630807 1 O s 11 -0.395889 2 H s 13 -0.395889 3 H s 8 -0.216231 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 0.443566 -0.000000 0.000000 -0.062466 -0.000000 2 H -0.000000 -0.212191 1.712089 -0.000000 0.031233 0.016327 3 H -0.000000 -0.212191 -1.712089 -0.000000 0.031233 -0.016327 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 13 neb: final energy -75.949962825727837 neb: running bead 14 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.547D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223426 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1191512 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9653923381 2.06D-02 1.22D-02 393.3 2 -75.9654418611 1.14D-04 8.07D-05 393.6 Total DFT energy = -75.965441861099 One electron energy = -122.240438759987 Coulomb energy = 44.968207283504 Exchange-Corr. energy = -7.548244356956 Nuclear repulsion energy = 8.855033972340 Numeric. integr. density = 9.999998203692 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.567908D-01 MO Center= 2.3D-08, 1.4D-01, -2.4D-09, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.689245 1 O s 1 -0.228443 1 O s 2 0.218754 1 O s Vector 3 Occ=2.000000D+00 E=-5.173591D-01 MO Center= -6.8D-09, 1.3D-01, 1.2D-09, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.400567 1 O pz 9 0.334380 1 O pz 10 0.234895 2 H s 12 -0.234895 3 H s 11 0.191934 2 H s 13 -0.191934 3 H s Vector 4 Occ=2.000000D+00 E=-2.866117D-01 MO Center= -1.4D-07, 4.5D-01, -7.2D-10, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.521327 1 O py 4 0.460002 1 O py 6 0.416239 1 O s Vector 5 Occ=2.000000D+00 E=-2.463097D-01 MO Center= 7.1D-08, 3.3D-01, -1.1D-09, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.626566 1 O px 3 0.527179 1 O px Vector 6 Occ=0.000000D+00 E= 8.560402D-02 MO Center= 2.4D-08, -1.8D-01, 8.9D-09, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.004836 1 O s 11 -0.808775 2 H s 13 -0.808775 3 H s 8 -0.402432 1 O py 4 -0.231755 1 O py Vector 7 Occ=0.000000D+00 E= 1.905178D-01 MO Center= 9.7D-09, -1.6D-01, -1.1D-08, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.044214 2 H s 13 -1.044214 3 H s 9 -0.759920 1 O pz 5 -0.366462 1 O pz Vector 8 Occ=0.000000D+00 E= 8.933878D-01 MO Center= -6.6D-09, -2.1D-01, 1.7D-08, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.931515 2 H s 12 0.931515 3 H s 11 -0.603619 2 H s 13 -0.603619 3 H s 4 0.191103 1 O py 8 0.167113 1 O py Vector 9 Occ=0.000000D+00 E= 1.001051D+00 MO Center= 1.8D-09, -1.9D-02, -1.4D-08, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.954483 2 H s 12 -0.954483 3 H s 11 -0.744638 2 H s 13 0.744638 3 H s 5 -0.321888 1 O pz 9 -0.252338 1 O pz Vector 10 Occ=0.000000D+00 E= 1.448601D+00 MO Center= 8.9D-10, 3.3D-01, -1.1D-09, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.026270 1 O px 7 -0.968794 1 O px Vector 11 Occ=0.000000D+00 E= 1.492756D+00 MO Center= -5.6D-08, 4.3D-01, -8.0D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.083639 1 O py 4 1.016063 1 O py 10 -0.183996 2 H s 12 -0.183996 3 H s 6 0.169075 1 O s Vector 12 Occ=0.000000D+00 E= 1.715637D+00 MO Center= -2.4D-08, 4.4D-01, -9.1D-10, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.571123 1 O pz 5 -1.021951 1 O pz 11 -0.417855 2 H s 13 0.417855 3 H s 10 -0.345248 2 H s 12 0.345248 3 H s Vector 13 Occ=0.000000D+00 E= 2.710744D+00 MO Center= 6.1D-09, 2.0D-01, -1.6D-09, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.909050 1 O s 2 -1.628659 1 O s 11 -0.369857 2 H s 13 -0.369857 3 H s 8 -0.323609 1 O py 10 -0.191514 2 H s 12 -0.191514 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -0.000000 0.625244 -0.000000 0.000000 -0.037685 -0.000000 2 H 0.000000 -0.274544 1.640753 -0.000000 0.018843 0.020169 3 H 0.000000 -0.274544 -1.640753 -0.000000 0.018843 -0.020169 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 14 neb: final energy -75.965441861099009 neb: running bead 15 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.565D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223426 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1191512 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9727588358 2.86D-02 1.77D-02 394.2 2 -75.9728335111 1.43D-04 1.00D-04 394.4 Total DFT energy = -75.972833511126 One electron energy = -122.094235105249 Coulomb energy = 44.848501088120 Exchange-Corr. energy = -7.541416630472 Nuclear repulsion energy = 8.814317136475 Numeric. integr. density = 9.999999833075 Total iterative time = 0.7s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.683760D-01 MO Center= -2.2D-08, 1.4D-01, 3.9D-11, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.688000 1 O s 1 -0.227268 1 O s 2 0.217627 1 O s Vector 3 Occ=2.000000D+00 E=-5.010504D-01 MO Center= 7.7D-09, 1.3D-01, 1.6D-10, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.404271 1 O pz 9 0.341714 1 O pz 10 0.232455 2 H s 12 -0.232455 3 H s 11 0.204452 2 H s 13 -0.204452 3 H s Vector 4 Occ=2.000000D+00 E=-3.129913D-01 MO Center= 1.3D-07, 4.6D-01, 3.5D-10, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.488396 1 O py 6 0.457674 1 O s 4 0.444214 1 O py Vector 5 Occ=2.000000D+00 E=-2.533799D-01 MO Center= -6.2D-08, 3.6D-01, 2.5D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.624300 1 O px 3 0.529576 1 O px Vector 6 Occ=0.000000D+00 E= 8.669728D-02 MO Center= -2.5D-08, -2.6D-01, 2.2D-10, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.963192 1 O s 11 -0.802916 2 H s 13 -0.802916 3 H s 8 -0.452876 1 O py 4 -0.258627 1 O py Vector 7 Occ=0.000000D+00 E= 1.803022D-01 MO Center= -9.0D-09, -2.0D-01, -6.1D-10, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.034565 2 H s 13 -1.034565 3 H s 9 -0.739981 1 O pz 5 -0.371892 1 O pz Vector 8 Occ=0.000000D+00 E= 9.399926D-01 MO Center= -3.1D-09, -8.4D-02, 1.0D-08, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.944434 2 H s 12 -0.944434 3 H s 11 -0.801652 2 H s 13 0.801652 3 H s 5 -0.245627 1 O pz 9 -0.244212 1 O pz Vector 9 Occ=0.000000D+00 E= 9.454910D-01 MO Center= 1.3D-08, -2.5D-01, -1.0D-08, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.936122 2 H s 12 0.936122 3 H s 11 -0.586405 2 H s 13 -0.586405 3 H s 4 0.271706 1 O py 8 0.155242 1 O py Vector 10 Occ=0.000000D+00 E= 1.441731D+00 MO Center= 1.8D-09, 3.6D-01, 2.5D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.025035 1 O px 7 -0.970256 1 O px Vector 11 Occ=0.000000D+00 E= 1.513559D+00 MO Center= 5.9D-08, 4.9D-01, 3.8D-10, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.137796 1 O py 4 -0.998272 1 O py 10 0.269163 2 H s 12 0.269163 3 H s 6 -0.161714 1 O s Vector 12 Occ=0.000000D+00 E= 1.664665D+00 MO Center= 2.4D-08, 4.4D-01, 3.0D-10, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.466245 1 O pz 5 -1.031875 1 O pz 11 -0.436942 2 H s 13 0.436942 3 H s 10 -0.246982 2 H s 12 0.246982 3 H s Vector 13 Occ=0.000000D+00 E= 2.720944D+00 MO Center= -1.0D-08, 1.9D-01, 1.0D-10, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.917095 1 O s 2 -1.627354 1 O s 8 -0.424088 1 O py 11 -0.349896 2 H s 13 -0.349896 3 H s 10 -0.245318 2 H s 12 -0.245318 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 0.674429 0.000000 -0.000000 -0.011441 -0.000000 2 H -0.000000 -0.402578 1.546242 0.000000 0.005721 0.010294 3 H -0.000000 -0.402578 -1.546242 0.000000 0.005721 -0.010294 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 15 neb: final energy -75.972833511126353 neb: running bead 16 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.694D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223426 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1191512 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9739586659 1.00D-03 6.25D-04 395.0 2 -75.9739587500 3.20D-05 1.76D-05 395.2 Total DFT energy = -75.973958750000 One electron energy = -122.089761922445 Coulomb energy = 44.825710425885 Exchange-Corr. energy = -7.540753017886 Nuclear repulsion energy = 8.830845764446 Numeric. integr. density = 10.000001646056 Total iterative time = 0.6s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.752468D-01 MO Center= -2.9D-08, 9.5D-02, 3.7D-10, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.685642 1 O s 1 -0.226426 1 O s 2 0.216829 1 O s Vector 3 Occ=2.000000D+00 E=-4.931638D-01 MO Center= 1.4D-08, 7.6D-02, 2.1D-10, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.406946 1 O pz 9 0.345767 1 O pz 10 0.231277 2 H s 12 -0.231277 3 H s 11 0.210894 2 H s 13 -0.210894 3 H s Vector 4 Occ=2.000000D+00 E=-3.258600D-01 MO Center= 2.3D-07, 4.1D-01, 8.1D-10, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.475050 1 O s 8 0.473495 1 O py 4 0.437174 1 O py Vector 5 Occ=2.000000D+00 E=-2.565969D-01 MO Center= -1.1D-07, 3.2D-01, 6.8D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623458 1 O px 3 0.530465 1 O px Vector 6 Occ=0.000000D+00 E= 8.725316D-02 MO Center= -5.5D-08, -3.4D-01, -5.9D-10, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.948279 1 O s 11 -0.799973 2 H s 13 -0.799973 3 H s 8 -0.472363 1 O py 4 -0.268365 1 O py Vector 7 Occ=0.000000D+00 E= 1.769401D-01 MO Center= -1.5D-08, -2.6D-01, 1.2D-11, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.039778 2 H s 13 -1.039778 3 H s 9 -0.730581 1 O pz 5 -0.372752 1 O pz Vector 8 Occ=0.000000D+00 E= 9.150687D-01 MO Center= -6.3D-09, -1.6D-01, -1.3D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.938466 2 H s 12 -0.938466 3 H s 11 -0.828744 2 H s 13 0.828744 3 H s 9 -0.240767 1 O pz 5 -0.213552 1 O pz Vector 9 Occ=0.000000D+00 E= 9.728233D-01 MO Center= 3.0D-08, -3.1D-01, 7.3D-10, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.936835 2 H s 12 0.936835 3 H s 11 -0.577323 2 H s 13 -0.577323 3 H s 4 0.315333 1 O py Vector 10 Occ=0.000000D+00 E= 1.438786D+00 MO Center= 1.0D-08, 3.2D-01, 6.8D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024575 1 O px 7 -0.970797 1 O px Vector 11 Occ=0.000000D+00 E= 1.526558D+00 MO Center= 1.0D-07, 4.8D-01, 8.7D-10, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.166750 1 O py 4 -0.985655 1 O py 10 0.315642 2 H s 12 0.315642 3 H s 6 -0.156585 1 O s Vector 12 Occ=0.000000D+00 E= 1.645788D+00 MO Center= 4.0D-08, 3.9D-01, 8.2D-10, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.426401 1 O pz 5 -1.034473 1 O pz 11 -0.453533 2 H s 13 0.453533 3 H s 10 -0.205368 2 H s 12 0.205368 3 H s Vector 13 Occ=0.000000D+00 E= 2.729600D+00 MO Center= -2.2D-08, 1.4D-01, 3.9D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.926656 1 O s 2 -1.626793 1 O s 8 -0.477764 1 O py 11 -0.340437 2 H s 13 -0.340437 3 H s 10 -0.276166 2 H s 12 -0.276166 3 H s 4 0.154178 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 0.605469 0.000000 0.000000 -0.000840 -0.000000 2 H -0.000000 -0.548637 1.488464 -0.000000 0.000420 0.000863 3 H -0.000000 -0.548637 -1.488464 -0.000000 0.000420 -0.000863 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 16 neb: final energy -75.973958749999966 neb: running bead 17 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.595D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223426 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1191512 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9739652246 9.68D-04 5.99D-04 395.8 2 -75.9739652913 3.18D-05 2.11D-05 395.9 Total DFT energy = -75.973965291345 One electron energy = -122.089539784407 Coulomb energy = 44.824336300734 Exchange-Corr. energy = -7.540707207338 Nuclear repulsion energy = 8.831945399666 Numeric. integr. density = 10.000001578608 Total iterative time = 0.6s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.756846D-01 MO Center= -2.3D-08, 2.5D-02, 4.8D-10, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.685470 1 O s 1 -0.226368 1 O s 2 0.216775 1 O s Vector 3 Occ=2.000000D+00 E=-4.926332D-01 MO Center= 9.4D-09, 6.6D-03, 2.6D-10, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.407125 1 O pz 9 0.346050 1 O pz 10 0.231183 2 H s 12 -0.231183 3 H s 11 0.211340 2 H s 13 -0.211340 3 H s Vector 4 Occ=2.000000D+00 E=-3.266782D-01 MO Center= 1.5D-07, 3.4D-01, 8.2D-10, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.476122 1 O s 8 0.472552 1 O py 4 0.436728 1 O py Vector 5 Occ=2.000000D+00 E=-2.567954D-01 MO Center= -7.2D-08, 2.5D-01, 7.2D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623408 1 O px 3 0.530518 1 O px Vector 6 Occ=0.000000D+00 E= 8.724866D-02 MO Center= -3.1D-08, -4.1D-01, 5.3D-11, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.947302 1 O s 11 -0.799709 2 H s 13 -0.799709 3 H s 8 -0.473529 1 O py 4 -0.268956 1 O py Vector 7 Occ=0.000000D+00 E= 1.767319D-01 MO Center= -1.0D-08, -3.3D-01, -8.7D-10, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.040220 2 H s 13 -1.040220 3 H s 9 -0.729970 1 O pz 5 -0.372788 1 O pz Vector 8 Occ=0.000000D+00 E= 9.135664D-01 MO Center= -4.3D-09, -2.3D-01, -8.9D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.938042 2 H s 12 -0.938042 3 H s 11 -0.830559 2 H s 13 0.830559 3 H s 9 -0.240339 1 O pz 5 -0.211644 1 O pz Vector 9 Occ=0.000000D+00 E= 9.744836D-01 MO Center= 2.1D-08, -3.8D-01, 8.5D-09, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.936787 2 H s 12 0.936787 3 H s 11 -0.576831 2 H s 13 -0.576831 3 H s 4 0.318149 1 O py Vector 10 Occ=0.000000D+00 E= 1.438605D+00 MO Center= 4.2D-09, 2.5D-01, 7.2D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024547 1 O px 7 -0.970830 1 O px Vector 11 Occ=0.000000D+00 E= 1.527451D+00 MO Center= 7.0D-08, 4.1D-01, 7.2D-10, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.168601 1 O py 4 -0.984763 1 O py 10 0.318670 2 H s 12 0.318670 3 H s 6 -0.156147 1 O s Vector 12 Occ=0.000000D+00 E= 1.644718D+00 MO Center= 2.7D-08, 3.2D-01, 1.0D-09, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.424034 1 O pz 5 -1.034592 1 O pz 11 -0.454597 2 H s 13 0.454597 3 H s 10 -0.202917 2 H s 12 0.202917 3 H s Vector 13 Occ=0.000000D+00 E= 2.730153D+00 MO Center= -1.4D-08, 6.5D-02, 4.2D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.927216 1 O s 2 -1.626726 1 O s 8 -0.481219 1 O py 11 -0.339786 2 H s 13 -0.339786 3 H s 10 -0.278183 2 H s 12 -0.278183 3 H s 4 0.155305 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 0.475731 0.000000 0.000000 -0.000188 -0.000000 2 H -0.000000 -0.683142 1.484686 -0.000000 0.000094 0.000222 3 H -0.000000 -0.683142 -1.484686 -0.000000 0.000094 -0.000222 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 17 neb: final energy -75.973965291345195 neb: running bead 18 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.593D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223426 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1191512 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9739648750 1.45D-03 9.12D-04 396.3 2 -75.9739650294 4.60D-05 3.03D-05 396.5 Total DFT energy = -75.973965029417 One electron energy = -122.090511326105 Coulomb energy = 44.823927687962 Exchange-Corr. energy = -7.540728694473 Nuclear repulsion energy = 8.833347303199 Numeric. integr. density = 10.000001521905 Total iterative time = 0.3s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.760249D-01 MO Center= -2.2D-08, -4.4D-02, 5.4D-10, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.685323 1 O s 1 -0.226324 1 O s 2 0.216734 1 O s Vector 3 Occ=2.000000D+00 E=-4.922688D-01 MO Center= 9.1D-09, -6.3D-02, 9.9D-11, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.407261 1 O pz 9 0.346236 1 O pz 10 0.231138 2 H s 12 -0.231138 3 H s 11 0.211648 2 H s 13 -0.211648 3 H s Vector 4 Occ=2.000000D+00 E=-3.272658D-01 MO Center= 1.4D-07, 2.7D-01, 8.4D-10, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.476897 1 O s 8 0.471880 1 O py 4 0.436418 1 O py Vector 5 Occ=2.000000D+00 E=-2.569388D-01 MO Center= -6.9D-08, 1.8D-01, 7.6D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623371 1 O px 3 0.530557 1 O px Vector 6 Occ=0.000000D+00 E= 8.726835D-02 MO Center= -3.0D-08, -4.8D-01, -1.1D-09, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.946704 1 O s 11 -0.799565 2 H s 13 -0.799565 3 H s 8 -0.474344 1 O py 4 -0.269352 1 O py Vector 7 Occ=0.000000D+00 E= 1.766138D-01 MO Center= -9.7D-09, -4.0D-01, 7.4D-10, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.040666 2 H s 13 -1.040666 3 H s 9 -0.729552 1 O pz 5 -0.372798 1 O pz Vector 8 Occ=0.000000D+00 E= 9.125156D-01 MO Center= -4.2D-09, -3.0D-01, -2.8D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.937756 2 H s 12 -0.937756 3 H s 11 -0.831793 2 H s 13 0.831793 3 H s 9 -0.240199 1 O pz 5 -0.210270 1 O pz Vector 9 Occ=0.000000D+00 E= 9.757467D-01 MO Center= 2.1D-08, -4.5D-01, 2.0D-09, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.936787 2 H s 12 0.936787 3 H s 11 -0.576411 2 H s 13 -0.576411 3 H s 4 0.320201 1 O py Vector 10 Occ=0.000000D+00 E= 1.438477D+00 MO Center= 4.1D-09, 1.8D-01, 7.6D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024527 1 O px 7 -0.970853 1 O px Vector 11 Occ=0.000000D+00 E= 1.528088D+00 MO Center= 6.7D-08, 3.4D-01, 8.7D-10, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.169972 1 O py 4 -0.984109 1 O py 10 0.320866 2 H s 12 0.320866 3 H s 6 -0.155914 1 O s Vector 12 Occ=0.000000D+00 E= 1.643955D+00 MO Center= 2.6D-08, 2.5D-01, 9.5D-10, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.422384 1 O pz 5 -1.034681 1 O pz 11 -0.455481 2 H s 13 0.455481 3 H s 10 -0.201114 2 H s 12 0.201114 3 H s Vector 13 Occ=0.000000D+00 E= 2.730602D+00 MO Center= -1.4D-08, -4.1D-03, 4.9D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.927751 1 O s 2 -1.626700 1 O s 8 -0.483757 1 O py 11 -0.339355 2 H s 13 -0.339355 3 H s 10 -0.279672 2 H s 12 -0.279672 3 H s 4 0.156106 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 0.345824 0.000000 0.000000 0.000232 -0.000000 2 H -0.000000 -0.816403 1.481849 -0.000000 -0.000116 -0.000289 3 H -0.000000 -0.816403 -1.481849 -0.000000 -0.000116 0.000289 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 18 neb: final energy -75.973965029416817 neb: running bead 19 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.573D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223426 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1191512 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9739582858 4.58D-03 2.88D-03 396.8 2 -75.9739600745 1.19D-05 7.02D-06 397.0 Total DFT energy = -75.973960074454 One electron energy = -122.090905945364 Coulomb energy = 44.823152084237 Exchange-Corr. energy = -7.540715540034 Nuclear repulsion energy = 8.834509326707 Numeric. integr. density = 10.000001455801 Total iterative time = 0.4s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.763769D-01 MO Center= -2.0D-08, -1.1D-01, 1.5D-10, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.685180 1 O s 1 -0.226277 1 O s 2 0.216691 1 O s Vector 3 Occ=2.000000D+00 E=-4.918679D-01 MO Center= 7.8D-09, -1.3D-01, 1.5D-10, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.407406 1 O pz 9 0.346458 1 O pz 10 0.231064 2 H s 12 -0.231064 3 H s 11 0.211989 2 H s 13 -0.211989 3 H s Vector 4 Occ=2.000000D+00 E=-3.278955D-01 MO Center= 1.2D-07, 2.1D-01, 4.5D-10, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.477728 1 O s 8 0.471157 1 O py 4 0.436074 1 O py Vector 5 Occ=2.000000D+00 E=-2.570914D-01 MO Center= -5.6D-08, 1.1D-01, 3.6D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623335 1 O px 3 0.530595 1 O px Vector 6 Occ=0.000000D+00 E= 8.727017D-02 MO Center= -2.4D-08, -5.5D-01, -5.8D-11, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.945998 1 O s 11 -0.799376 2 H s 13 -0.799376 3 H s 8 -0.475223 1 O py 4 -0.269792 1 O py Vector 7 Occ=0.000000D+00 E= 1.764687D-01 MO Center= -8.4D-09, -4.7D-01, -3.5D-10, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.041086 2 H s 13 -1.041086 3 H s 9 -0.729088 1 O pz 5 -0.372814 1 O pz Vector 8 Occ=0.000000D+00 E= 9.113822D-01 MO Center= -3.6D-09, -3.7D-01, 1.1D-10, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.937438 2 H s 12 -0.937438 3 H s 11 -0.833163 2 H s 13 0.833163 3 H s 9 -0.239927 1 O pz 5 -0.208812 1 O pz Vector 9 Occ=0.000000D+00 E= 9.770453D-01 MO Center= 1.6D-08, -5.2D-01, -3.5D-10, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.936757 2 H s 12 0.936757 3 H s 11 -0.576009 2 H s 13 -0.576009 3 H s 4 0.322384 1 O py Vector 10 Occ=0.000000D+00 E= 1.438339D+00 MO Center= 2.7D-09, 1.1D-01, 3.6D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024508 1 O px 7 -0.970876 1 O px Vector 11 Occ=0.000000D+00 E= 1.528778D+00 MO Center= 5.8D-08, 2.8D-01, 5.1D-10, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.171417 1 O py 4 -0.983408 1 O py 10 0.323210 2 H s 12 0.323210 3 H s 6 -0.155612 1 O s Vector 12 Occ=0.000000D+00 E= 1.643147D+00 MO Center= 2.2D-08, 1.8D-01, 4.2D-10, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.420606 1 O pz 5 -1.034770 1 O pz 11 -0.456361 2 H s 13 0.456361 3 H s 10 -0.199231 2 H s 12 0.199231 3 H s Vector 13 Occ=0.000000D+00 E= 2.731051D+00 MO Center= -1.2D-08, -7.3D-02, 1.9D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.928242 1 O s 2 -1.626656 1 O s 8 -0.486446 1 O py 11 -0.338867 2 H s 13 -0.338867 3 H s 10 -0.281248 2 H s 12 -0.281248 3 H s 4 0.156966 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 0.216354 0.000000 0.000000 0.000696 -0.000000 2 H -0.000000 -0.949487 1.478871 -0.000000 -0.000348 -0.000814 3 H -0.000000 -0.949487 -1.478871 -0.000000 -0.000348 0.000814 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 19 neb: final energy -75.973960074454396 neb: sum0,sum0_old= 6.1914845431525038E-004 6.5181901296895641E-004 2 T 0.25000000000000000 neb: Path Energy # 10 ---------------------------- neb: 1 -75.970000166349976 neb: 2 -75.973959110715782 neb: 3 -75.973964510841483 neb: 4 -75.973965555677054 neb: 5 -75.973961070707475 neb: 6 -75.973142180006590 neb: 7 -75.965943449321571 neb: 8 -75.950415212001559 neb: 9 -75.933002074214102 neb: 10 -75.921923496461957 neb: 11 -75.921840553498853 neb: 12 -75.932732076525284 neb: 13 -75.949962825727837 neb: 14 -75.965441861099009 neb: 15 -75.972833511126353 neb: 16 -75.973958749999966 neb: 17 -75.973965291345195 neb: 18 -75.973965029416817 neb: 19 -75.973960074454396 neb: 20 -75.970000163960066 XYZ FILE for bead_list:bead_list ------------------------------------------ 3 energy= -75.970000166349976 O 0.000000 -0.022939 0.000000 H 0.000000 0.550469 0.754065 H 0.000000 0.550469 -0.754065 3 energy= -75.973959110715782 O 0.000000 -0.113757 0.000000 H -0.000000 0.503225 0.782317 H -0.000000 0.503225 -0.782317 3 energy= -75.973964510841483 O 0.000000 -0.181859 0.000000 H -0.000000 0.433493 0.783885 H -0.000000 0.433493 -0.783885 3 energy= -75.973965555677054 O 0.000000 -0.250166 0.000000 H -0.000000 0.363417 0.785372 H -0.000000 0.363417 -0.785372 3 energy= -75.973961070707475 O 0.000000 -0.318810 0.000000 H -0.000000 0.292600 0.787206 H -0.000000 0.292600 -0.787206 3 energy= -75.973142180006590 O 0.000000 -0.362102 0.000000 H -0.000000 0.215685 0.813982 H -0.000000 0.215685 -0.813982 3 energy= -75.965943449321571 O 0.000000 -0.333624 0.000000 H -0.000000 0.147418 0.866150 H -0.000000 0.147418 -0.866150 3 energy= -75.950415212001559 O 0.000000 -0.237123 0.000000 H -0.000000 0.113328 0.905233 H -0.000000 0.113328 -0.905233 3 energy= -75.933002074214102 O 0.000000 -0.142870 0.000000 H -0.000000 0.069178 0.929208 H -0.000000 0.069178 -0.929208 3 energy= -75.921923496461957 O 0.000000 -0.048083 0.000000 H -0.000000 0.023409 0.940917 H -0.000000 0.023409 -0.940917 3 energy= -75.921840553498853 O 0.000000 0.046720 -0.000000 H -0.000000 -0.022779 0.940988 H -0.000000 -0.022779 -0.940988 3 energy= -75.932732076525284 O 0.000000 0.141162 -0.000000 H -0.000000 -0.068414 0.929458 H -0.000000 -0.068414 -0.929458 3 energy= -75.949962825727837 O 0.000000 0.234725 -0.000000 H -0.000000 -0.112287 0.905998 H -0.000000 -0.112287 -0.905998 3 energy= -75.965441861099009 O -0.000000 0.330865 -0.000000 H 0.000000 -0.145282 0.868249 H 0.000000 -0.145282 -0.868249 3 energy= -75.972833511126353 O 0.000000 0.356892 0.000000 H -0.000000 -0.213035 0.818236 H -0.000000 -0.213035 -0.818236 3 energy= -75.973958749999966 O 0.000000 0.320400 0.000000 H -0.000000 -0.290326 0.787661 H -0.000000 -0.290326 -0.787661 3 energy= -75.973965291345195 O 0.000000 0.251746 0.000000 H -0.000000 -0.361503 0.785662 H -0.000000 -0.361503 -0.785662 3 energy= -75.973965029416817 O 0.000000 0.183002 0.000000 H -0.000000 -0.432021 0.784161 H -0.000000 -0.432021 -0.784161 3 energy= -75.973960074454396 O 0.000000 0.114490 0.000000 H -0.000000 -0.502447 0.782584 H -0.000000 -0.502447 -0.782584 3 energy= -75.970000163960066 O 0.000000 0.022939 0.000000 H 0.000000 -0.550469 0.754065 H 0.000000 -0.550469 -0.754065 neb: imax,Gmax= 47 1.1901901569080000E-002 NEB Method algorithm = 0 maxiter = 30 nbeads = 20 nhist = 5 natoms = 3 stepsize = 0.250E+00 trust = 0.100E+00 kbeads = 0.100E+01 Gmax tolerance = 0.450E-02 Grms tolerance = 0.300E-02 Xmax tolerance = 0.540E-02 Xrms tolerance = 0.360E-02 Step Intrinsic E Mid-Point E Minimum E Maximum E Gmax Grms Xrms Xmax Walltime ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- -------- @neb 10 -75.960813 -75.921923 -75.973966 -75.921841 0.11902 0.00138 0.00035 0.00212 10163.2 ok ok ok neb: iteration # 11 1 neb: using fixed point neb: ||,= 1.2441346935875256E-003 6.1914845431525038E-004 neb: running internal beads neb: running bead 2 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.579D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223426 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1191512 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9739597119 2.21D-04 1.25D-04 397.7 Total DFT energy = -75.973959711867 One electron energy = -122.093195121002 Coulomb energy = 44.824298415777 Exchange-Corr. energy = -7.540825661370 Nuclear repulsion energy = 8.835762654728 Numeric. integr. density = 10.000001451682 Total iterative time = 0.3s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.764337D-01 MO Center= -1.5D-09, 1.1D-01, 3.9D-10, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.685148 1 O s 1 -0.226272 1 O s 2 0.216687 1 O s Vector 3 Occ=2.000000D+00 E=-4.919061D-01 MO Center= 8.4D-09, 1.3D-01, 2.7D-11, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.407427 1 O pz 9 0.346435 1 O pz 10 0.231086 2 H s 12 -0.231086 3 H s 11 0.211967 2 H s 13 -0.211967 3 H s Vector 4 Occ=2.000000D+00 E=-3.279011D-01 MO Center= 3.9D-08, -2.0D-01, 6.0D-10, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 -0.477781 1 O s 8 0.471138 1 O py 4 0.436083 1 O py Vector 5 Occ=2.000000D+00 E=-2.570961D-01 MO Center= 1.1D-08, -1.1D-01, 5.2D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623338 1 O px 3 0.530592 1 O px Vector 6 Occ=0.000000D+00 E= 8.732199D-02 MO Center= 1.0D-08, 5.5D-01, 4.4D-09, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.946187 1 O s 11 -0.799477 2 H s 13 -0.799477 3 H s 8 0.475201 1 O py 4 0.269750 1 O py Vector 7 Occ=0.000000D+00 E= 1.765301D-01 MO Center= -9.0D-09, 4.7D-01, -4.3D-09, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.041335 2 H s 13 -1.041335 3 H s 9 -0.729126 1 O pz 5 -0.372784 1 O pz Vector 8 Occ=0.000000D+00 E= 9.114195D-01 MO Center= -3.9D-09, 3.7D-01, -4.3D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.937486 2 H s 12 -0.937486 3 H s 11 -0.833008 2 H s 13 0.833008 3 H s 9 -0.240286 1 O pz 5 -0.208770 1 O pz Vector 9 Occ=0.000000D+00 E= 9.772105D-01 MO Center= -1.3D-08, 5.2D-01, 3.6D-09, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.936837 2 H s 12 0.936837 3 H s 11 -0.575864 2 H s 13 -0.575864 3 H s 4 -0.322467 1 O py Vector 10 Occ=0.000000D+00 E= 1.438341D+00 MO Center= 7.5D-09, -1.1D-01, 5.2D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024509 1 O px 7 -0.970874 1 O px Vector 11 Occ=0.000000D+00 E= 1.528761D+00 MO Center= 1.2D-08, -2.8D-01, -1.6D-10, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.171513 1 O py 4 -0.983386 1 O py 10 -0.323258 2 H s 12 -0.323258 3 H s 6 0.155794 1 O s Vector 12 Occ=0.000000D+00 E= 1.643134D+00 MO Center= 2.4D-08, -1.8D-01, 1.4D-09, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.420676 1 O pz 5 -1.034783 1 O pz 11 -0.456611 2 H s 13 0.456611 3 H s 10 -0.199109 2 H s 12 0.199109 3 H s Vector 13 Occ=0.000000D+00 E= 2.731155D+00 MO Center= 2.9D-08, 7.4D-02, 1.6D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.928525 1 O s 2 -1.626705 1 O s 8 0.486571 1 O py 11 -0.338948 2 H s 13 -0.338948 3 H s 10 -0.281328 2 H s 12 -0.281328 3 H s 4 -0.156951 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.214865 0.000000 -0.000000 -0.000573 -0.000000 2 H -0.000000 0.950863 1.478622 0.000000 0.000287 -0.000909 3 H -0.000000 0.950863 -1.478622 0.000000 0.000287 0.000909 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 2 neb: final energy -75.973959711866925 neb: running bead 3 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.585D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223426 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1191512 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9739646191 9.84D-05 6.06D-05 398.0 Total DFT energy = -75.973964619145 One electron energy = -122.090579120310 Coulomb energy = 44.823801206932 Exchange-Corr. energy = -7.540725843452 Nuclear repulsion energy = 8.833539137685 Numeric. integr. density = 10.000001510087 Total iterative time = 0.1s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.760795D-01 MO Center= -9.6D-10, 4.5D-02, 5.5D-10, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.685308 1 O s 1 -0.226318 1 O s 2 0.216728 1 O s Vector 3 Occ=2.000000D+00 E=-4.922163D-01 MO Center= 8.8D-09, 6.4D-02, 7.6D-11, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.407281 1 O pz 9 0.346273 1 O pz 10 0.231118 2 H s 12 -0.231118 3 H s 11 0.211702 2 H s 13 -0.211702 3 H s Vector 4 Occ=2.000000D+00 E=-3.273583D-01 MO Center= 4.0D-08, -2.7D-01, 9.7D-10, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 -0.477031 1 O s 8 0.471764 1 O py 4 0.436365 1 O py Vector 5 Occ=2.000000D+00 E=-2.569641D-01 MO Center= 1.1D-08, -1.8D-01, 8.1D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623366 1 O px 3 0.530562 1 O px Vector 6 Occ=0.000000D+00 E= 8.726860D-02 MO Center= 9.9D-09, 4.8D-01, -1.3D-09, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.946597 1 O s 11 -0.799538 2 H s 13 -0.799538 3 H s 8 0.474474 1 O py 4 0.269421 1 O py Vector 7 Occ=0.000000D+00 E= 1.765932D-01 MO Center= -9.4D-09, 4.0D-01, 8.4D-10, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.040728 2 H s 13 -1.040728 3 H s 9 -0.729487 1 O pz 5 -0.372801 1 O pz Vector 8 Occ=0.000000D+00 E= 9.123562D-01 MO Center= -4.1D-09, 3.0D-01, -3.4D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.937715 2 H s 12 -0.937715 3 H s 11 -0.831981 2 H s 13 0.831981 3 H s 9 -0.240165 1 O pz 5 -0.210060 1 O pz Vector 9 Occ=0.000000D+00 E= 9.759316D-01 MO Center= -8.5D-09, 4.5D-01, 2.5D-09, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.936783 2 H s 12 0.936783 3 H s 11 -0.576354 2 H s 13 -0.576354 3 H s 4 -0.320516 1 O py Vector 10 Occ=0.000000D+00 E= 1.438454D+00 MO Center= 2.5D-09, -1.8D-01, 8.1D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024525 1 O px 7 -0.970856 1 O px Vector 11 Occ=0.000000D+00 E= 1.528180D+00 MO Center= 1.4D-08, -3.4D-01, 9.2D-10, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.170179 1 O py 4 -0.984008 1 O py 10 -0.321196 2 H s 12 -0.321196 3 H s 6 0.155875 1 O s Vector 12 Occ=0.000000D+00 E= 1.643837D+00 MO Center= 2.5D-08, -2.5D-01, 1.0D-09, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.422136 1 O pz 5 -1.034694 1 O pz 11 -0.455611 2 H s 13 0.455611 3 H s 10 -0.200848 2 H s 12 0.200848 3 H s Vector 13 Occ=0.000000D+00 E= 2.730663D+00 MO Center= 2.9D-08, 5.3D-03, 5.4D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.927826 1 O s 2 -1.626695 1 O s 8 0.484138 1 O py 11 -0.339289 2 H s 13 -0.339289 3 H s 10 -0.279894 2 H s 12 -0.279894 3 H s 4 -0.156226 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.343724 0.000000 -0.000000 -0.000276 -0.000000 2 H -0.000000 0.819006 1.481427 0.000000 0.000138 -0.000366 3 H -0.000000 0.819006 -1.481427 0.000000 0.000138 0.000366 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 3 neb: final energy -75.973964619144951 neb: running bead 4 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.623D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223426 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1191512 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9739655691 4.23D-04 2.57D-04 398.4 Total DFT energy = -75.973965569064 One electron energy = -122.089735823546 Coulomb energy = 44.824271094157 Exchange-Corr. energy = -7.540725027891 Nuclear repulsion energy = 8.832224188215 Numeric. integr. density = 10.000001564767 Total iterative time = 0.3s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.757517D-01 MO Center= 8.1D-10, -2.4D-02, 5.3D-10, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.685460 1 O s 1 -0.226362 1 O s 2 0.216771 1 O s Vector 3 Occ=2.000000D+00 E=-4.925549D-01 MO Center= 1.1D-08, -5.1D-03, 1.1D-10, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.407152 1 O pz 9 0.346082 1 O pz 10 0.231164 2 H s 12 -0.231164 3 H s 11 0.211423 2 H s 13 -0.211423 3 H s Vector 4 Occ=2.000000D+00 E=-3.268012D-01 MO Center= 4.3D-08, -3.4D-01, 9.7D-10, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 -0.476320 1 O s 8 0.472363 1 O py 4 0.436664 1 O py Vector 5 Occ=2.000000D+00 E=-2.568264D-01 MO Center= 3.5D-08, -2.5D-01, 7.9D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623395 1 O px 3 0.530531 1 O px Vector 6 Occ=0.000000D+00 E= 8.725637D-02 MO Center= -1.6D-09, 4.1D-01, -1.4D-09, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.947148 1 O s 11 -0.799676 2 H s 13 -0.799676 3 H s 8 0.473709 1 O py 4 0.269048 1 O py Vector 7 Occ=0.000000D+00 E= 1.767109D-01 MO Center= -1.2D-08, 3.3D-01, 8.8D-10, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.040306 2 H s 13 -1.040306 3 H s 9 -0.729890 1 O pz 5 -0.372794 1 O pz Vector 8 Occ=0.000000D+00 E= 9.133594D-01 MO Center= -5.0D-09, 2.3D-01, -3.5D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.937987 2 H s 12 -0.937987 3 H s 11 -0.830806 2 H s 13 0.830806 3 H s 9 -0.240310 1 O pz 5 -0.211358 1 O pz Vector 9 Occ=0.000000D+00 E= 9.747472D-01 MO Center= -1.9D-08, 3.8D-01, 2.7D-09, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.936779 2 H s 12 0.936779 3 H s 11 -0.576752 2 H s 13 -0.576752 3 H s 4 -0.318590 1 O py Vector 10 Occ=0.000000D+00 E= 1.438578D+00 MO Center= 7.2D-09, -2.5D-01, 7.9D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024541 1 O px 7 -0.970837 1 O px Vector 11 Occ=0.000000D+00 E= 1.527575D+00 MO Center= 2.5D-08, -4.1D-01, 8.9D-10, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.168888 1 O py 4 -0.984620 1 O py 10 -0.319111 2 H s 12 -0.319111 3 H s 6 0.156085 1 O s Vector 12 Occ=0.000000D+00 E= 1.644564D+00 MO Center= 3.1D-08, -3.2D-01, 9.9D-10, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.423699 1 O pz 5 -1.034611 1 O pz 11 -0.454776 2 H s 13 0.454776 3 H s 10 -0.202549 2 H s 12 0.202549 3 H s Vector 13 Occ=0.000000D+00 E= 2.730244D+00 MO Center= 3.0D-08, -6.4D-02, 5.2D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.927323 1 O s 2 -1.626720 1 O s 8 0.481740 1 O py 11 -0.339698 2 H s 13 -0.339698 3 H s 10 -0.278484 2 H s 12 -0.278484 3 H s 4 -0.155467 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.473068 0.000000 -0.000000 0.000132 -0.000000 2 H -0.000000 0.686484 1.484114 0.000000 -0.000066 0.000131 3 H -0.000000 0.686484 -1.484114 0.000000 -0.000066 -0.000131 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 4 neb: final energy -75.973965569063694 neb: running bead 5 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.593D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223426 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1191512 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9739610604 3.24D-05 1.22D-05 398.9 Total DFT energy = -75.973961060410 One electron energy = -122.088634913451 Coulomb energy = 44.824834635506 Exchange-Corr. energy = -7.540694591079 Nuclear repulsion energy = 8.830533808614 Numeric. integr. density = 10.000001628662 Total iterative time = 0.3s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.753308D-01 MO Center= -6.8D-10, -9.3D-02, 5.3D-10, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.685618 1 O s 1 -0.226414 1 O s 2 0.216818 1 O s Vector 3 Occ=2.000000D+00 E=-4.930063D-01 MO Center= 9.0D-09, -7.4D-02, 1.1D-10, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.406983 1 O pz 9 0.345851 1 O pz 10 0.231242 2 H s 12 -0.231242 3 H s 11 0.211020 2 H s 13 -0.211020 3 H s Vector 4 Occ=2.000000D+00 E=-3.260682D-01 MO Center= 4.0D-08, -4.1D-01, 8.2D-10, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 -0.475313 1 O s 8 0.473248 1 O py 4 0.437053 1 O py Vector 5 Occ=2.000000D+00 E=-2.566449D-01 MO Center= 1.2D-08, -3.2D-01, 7.4D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623442 1 O px 3 0.530482 1 O px Vector 6 Occ=0.000000D+00 E= 8.722942D-02 MO Center= 9.5D-09, 3.4D-01, -1.2D-09, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.947928 1 O s 11 -0.799856 2 H s 13 -0.799856 3 H s 8 0.472679 1 O py 4 0.268541 1 O py Vector 7 Occ=0.000000D+00 E= 1.768589D-01 MO Center= -9.7D-09, 2.6D-01, 8.3D-10, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.039773 2 H s 13 -1.039773 3 H s 9 -0.730406 1 O pz 5 -0.372775 1 O pz Vector 8 Occ=0.000000D+00 E= 9.146640D-01 MO Center= -4.1D-09, 1.6D-01, -3.3D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.938334 2 H s 12 -0.938334 3 H s 11 -0.829285 2 H s 13 0.829285 3 H s 9 -0.240488 1 O pz 5 -0.213077 1 O pz Vector 9 Occ=0.000000D+00 E= 9.731786D-01 MO Center= -1.0D-08, 3.1D-01, 2.5D-09, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.936784 2 H s 12 0.936784 3 H s 11 -0.577266 2 H s 13 -0.577266 3 H s 4 -0.316028 1 O py Vector 10 Occ=0.000000D+00 E= 1.438739D+00 MO Center= 4.6D-09, -3.2D-01, 7.4D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024566 1 O px 7 -0.970807 1 O px Vector 11 Occ=0.000000D+00 E= 1.526796D+00 MO Center= 1.4D-08, -4.8D-01, 8.4D-10, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.167185 1 O py 4 -0.985433 1 O py 10 -0.316401 2 H s 12 -0.316401 3 H s 6 0.156384 1 O s Vector 12 Occ=0.000000D+00 E= 1.645519D+00 MO Center= 2.6D-08, -3.8D-01, 9.2D-10, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.425754 1 O pz 5 -1.034498 1 O pz 11 -0.453689 2 H s 13 0.453689 3 H s 10 -0.204790 2 H s 12 0.204790 3 H s Vector 13 Occ=0.000000D+00 E= 2.729695D+00 MO Center= 3.0D-08, -1.3D-01, 4.9D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.926667 1 O s 2 -1.626752 1 O s 8 0.478599 1 O py 11 -0.340231 2 H s 13 -0.340231 3 H s 10 -0.276648 2 H s 12 -0.276648 3 H s 4 -0.154476 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.602929 0.000000 -0.000000 0.000619 -0.000000 2 H -0.000000 0.552462 1.487608 0.000000 -0.000309 0.000747 3 H -0.000000 0.552462 -1.487608 0.000000 -0.000309 -0.000747 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 5 neb: final energy -75.973961060410119 neb: running bead 6 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.995D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223424 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1191502 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9731942822 1.81D-03 1.14D-03 399.2 2 -75.9731945732 5.52D-06 3.43D-06 399.4 Total DFT energy = -75.973194573241 One electron energy = -122.075298056486 Coulomb energy = 44.834920763719 Exchange-Corr. energy = -7.540499216360 Nuclear repulsion energy = 8.807681935885 Numeric. integr. density = 10.000000283088 Total iterative time = 0.4s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.693335D-01 MO Center= -2.3D-08, -1.5D-01, 3.8D-10, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.687862 1 O s 1 -0.227146 1 O s 2 0.217510 1 O s Vector 3 Occ=2.000000D+00 E=-4.991117D-01 MO Center= 5.6D-08, -1.3D-01, 3.7D-11, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.404649 1 O pz 9 0.342676 1 O pz 10 0.232038 2 H s 12 -0.232038 3 H s 11 0.205964 2 H s 13 -0.205964 3 H s Vector 4 Occ=2.000000D+00 E=-3.156107D-01 MO Center= 4.4D-07, -4.6D-01, 5.2D-10, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.485222 1 O py 6 -0.461142 1 O s 4 0.442684 1 O py Vector 5 Occ=2.000000D+00 E=-2.539976D-01 MO Center= -3.3D-08, -3.6D-01, 4.8D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.624083 1 O px 3 0.529805 1 O px Vector 6 Occ=0.000000D+00 E= 8.649126D-02 MO Center= -1.2D-09, 2.6D-01, -1.0D-09, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.958502 1 O s 11 -0.801647 2 H s 13 -0.801647 3 H s 8 0.457319 1 O py 4 0.261073 1 O py Vector 7 Occ=0.000000D+00 E= 1.791414D-01 MO Center= -6.5D-08, 2.0D-01, 8.5D-10, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.033506 2 H s 13 -1.033506 3 H s 9 -0.737790 1 O pz 5 -0.372366 1 O pz Vector 8 Occ=0.000000D+00 E= 9.342687D-01 MO Center= -2.4D-08, 8.7D-02, -1.0D-08, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.942870 2 H s 12 -0.942870 3 H s 11 -0.808327 2 H s 13 0.808327 3 H s 9 -0.241011 1 O pz 5 -0.238939 1 O pz Vector 9 Occ=0.000000D+00 E= 9.501623D-01 MO Center= -2.6D-07, 2.5D-01, 9.4D-09, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.935831 2 H s 12 0.935831 3 H s 11 -0.585529 2 H s 13 -0.585529 3 H s 4 -0.280218 1 O py 8 -0.152062 1 O py Vector 10 Occ=0.000000D+00 E= 1.441117D+00 MO Center= 2.7D-07, -3.6D-01, 4.8D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024916 1 O px 7 -0.970396 1 O px Vector 11 Occ=0.000000D+00 E= 1.516244D+00 MO Center= 1.1D-08, -5.1D-01, 5.3D-10, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.143193 1 O py 4 -0.995943 1 O py 10 -0.278385 2 H s 12 -0.278385 3 H s 6 0.159563 1 O s Vector 12 Occ=0.000000D+00 E= 1.660621D+00 MO Center= 1.7D-07, -4.4D-01, 5.9D-10, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.456882 1 O pz 5 -1.032427 1 O pz 11 -0.438384 2 H s 13 0.438384 3 H s 10 -0.238788 2 H s 12 0.238788 3 H s Vector 13 Occ=0.000000D+00 E= 2.721943D+00 MO Center= 2.2D-07, -1.9D-01, 3.4D-10, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.917018 1 O s 2 -1.626928 1 O s 8 0.434285 1 O py 11 -0.347390 2 H s 13 -0.347390 3 H s 10 -0.251028 2 H s 12 -0.251028 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.687250 0.000000 0.000000 0.008355 -0.000000 2 H -0.000000 0.406966 1.536482 -0.000000 -0.004178 0.009247 3 H -0.000000 0.406966 -1.536482 -0.000000 -0.004178 -0.009247 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 6 neb: final energy -75.973194573241344 neb: running bead 7 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.609D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223424 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1191502 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9660361207 1.27D-03 7.34D-04 399.9 2 -75.9660362798 4.13D-05 1.91D-05 400.0 Total DFT energy = -75.966036279823 One electron energy = -122.227468057072 Coulomb energy = 44.958928343468 Exchange-Corr. energy = -7.547680582013 Nuclear repulsion energy = 8.850184015793 Numeric. integr. density = 9.999997941101 Total iterative time = 0.4s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.573954D-01 MO Center= -2.8D-08, -1.5D-01, 2.6D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.689267 1 O s 1 -0.228386 1 O s 2 0.218699 1 O s Vector 3 Occ=2.000000D+00 E=-5.163899D-01 MO Center= 9.6D-09, -1.4D-01, -8.5D-11, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.400720 1 O pz 9 0.334774 1 O pz 10 0.234749 2 H s 12 -0.234749 3 H s 11 0.192664 2 H s 13 -0.192664 3 H s Vector 4 Occ=2.000000D+00 E=-2.881301D-01 MO Center= 2.0D-07, -4.5D-01, 1.8D-10, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.519303 1 O py 4 0.459037 1 O py 6 -0.418985 1 O s Vector 5 Occ=2.000000D+00 E=-2.467243D-01 MO Center= -1.1D-07, -3.3D-01, 2.1D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.626415 1 O px 3 0.527339 1 O px Vector 6 Occ=0.000000D+00 E= 8.564819D-02 MO Center= -3.5D-08, 1.9D-01, -1.5D-10, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.002021 1 O s 11 -0.808436 2 H s 13 -0.808436 3 H s 8 0.405808 1 O py 4 0.233595 1 O py Vector 7 Occ=0.000000D+00 E= 1.898364D-01 MO Center= -1.3D-08, 1.6D-01, 2.7D-10, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.043068 2 H s 13 -1.043068 3 H s 9 -0.758757 1 O pz 5 -0.366907 1 O pz Vector 8 Occ=0.000000D+00 E= 8.962632D-01 MO Center= 1.7D-08, 2.1D-01, -1.7D-09, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.931894 2 H s 12 0.931894 3 H s 11 -0.602665 2 H s 13 -0.602665 3 H s 4 -0.195463 1 O py 8 -0.166825 1 O py Vector 9 Occ=0.000000D+00 E= 9.970964D-01 MO Center= -2.7D-09, 2.1D-02, 1.3D-09, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.954019 2 H s 12 -0.954019 3 H s 11 -0.747991 2 H s 13 0.747991 3 H s 5 -0.317011 1 O pz 9 -0.251968 1 O pz Vector 10 Occ=0.000000D+00 E= 1.448185D+00 MO Center= 7.1D-10, -3.3D-01, 2.1D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.026188 1 O px 7 -0.968892 1 O px Vector 11 Occ=0.000000D+00 E= 1.493760D+00 MO Center= 7.8D-08, -4.4D-01, 1.7D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.086636 1 O py 4 1.015279 1 O py 10 0.188580 2 H s 12 0.188580 3 H s 6 -0.168907 1 O s Vector 12 Occ=0.000000D+00 E= 1.712176D+00 MO Center= 3.3D-08, -4.4D-01, 2.8D-10, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.564014 1 O pz 5 -1.022757 1 O pz 11 -0.418463 2 H s 13 0.418463 3 H s 10 -0.338927 2 H s 12 0.338927 3 H s Vector 13 Occ=0.000000D+00 E= 2.711071D+00 MO Center= -1.0D-08, -2.0D-01, 1.7D-10, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.909143 1 O s 2 -1.628579 1 O s 11 -0.368663 2 H s 13 -0.368663 3 H s 8 0.329180 1 O py 10 -0.194340 2 H s 12 -0.194340 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.632141 0.000000 0.000000 0.036121 -0.000000 2 H -0.000000 0.278685 1.636086 -0.000000 -0.018060 0.019923 3 H -0.000000 0.278685 -1.636086 -0.000000 -0.018060 -0.019923 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 7 neb: final energy -75.966036279823044 neb: running bead 8 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.800D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223424 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1191502 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9505357794 1.30D-03 8.26D-04 400.3 2 -75.9505359894 5.12D-06 3.13D-06 400.5 Total DFT energy = -75.950535989390 One electron energy = -122.614367394257 Coulomb energy = 45.214136360494 Exchange-Corr. energy = -7.563809979041 Nuclear repulsion energy = 9.013505023415 Numeric. integr. density = 10.000000125884 Total iterative time = 0.3s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.455647D-01 MO Center= -6.1D-08, -8.6D-02, 2.5D-10, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.686697 1 O s 1 -0.229422 1 O s 2 0.219670 1 O s Vector 3 Occ=2.000000D+00 E=-5.368426D-01 MO Center= 2.1D-08, -9.1D-02, -5.6D-10, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.399091 1 O pz 9 0.327507 1 O pz 10 0.237702 2 H s 12 -0.237702 3 H s 11 0.177191 2 H s 13 -0.177191 3 H s Vector 4 Occ=2.000000D+00 E=-2.578075D-01 MO Center= 6.3D-07, -3.6D-01, -7.2D-11, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.564983 1 O py 4 0.481403 1 O py 6 -0.342890 1 O s Vector 5 Occ=2.000000D+00 E=-2.377567D-01 MO Center= -4.0D-07, -2.4D-01, 1.1D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.629922 1 O px 3 0.523616 1 O px Vector 6 Occ=0.000000D+00 E= 8.687475D-02 MO Center= -1.0D-07, 1.5D-01, 2.3D-09, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.073207 1 O s 11 -0.817463 2 H s 13 -0.817463 3 H s 8 0.319311 1 O py 4 0.184405 1 O py Vector 7 Occ=0.000000D+00 E= 2.054919D-01 MO Center= -3.7D-08, 1.5D-01, -1.5D-09, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.078298 2 H s 13 -1.078298 3 H s 9 -0.782392 1 O pz 5 -0.354319 1 O pz Vector 8 Occ=0.000000D+00 E= 8.421332D-01 MO Center= -4.5D-10, 1.9D-01, 1.5D-10, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.922410 2 H s 12 0.922410 3 H s 11 -0.619105 2 H s 13 -0.619105 3 H s 8 -0.159998 1 O py Vector 9 Occ=0.000000D+00 E= 1.091373D+00 MO Center= -1.6D-09, 3.4D-03, -5.5D-10, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.958895 2 H s 12 -0.958895 3 H s 11 -0.679046 2 H s 13 0.679046 3 H s 5 -0.430358 1 O pz 9 -0.251154 1 O pz Vector 10 Occ=0.000000D+00 E= 1.457548D+00 MO Center= 1.3D-08, -2.4D-01, 1.1D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.028092 1 O px 7 -0.966615 1 O px Vector 11 Occ=0.000000D+00 E= 1.478568D+00 MO Center= 1.9D-07, -3.1D-01, 1.3D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.026551 1 O py 8 -1.029140 1 O py 6 -0.160962 1 O s Vector 12 Occ=0.000000D+00 E= 1.798700D+00 MO Center= 8.7D-08, -3.6D-01, 1.5D-10, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.742452 1 O pz 5 -0.997423 1 O pz 10 -0.489318 2 H s 12 0.489318 3 H s 11 -0.419094 2 H s 13 0.419094 3 H s Vector 13 Occ=0.000000D+00 E= 2.711898D+00 MO Center= -1.8D-08, -1.5D-01, 6.9D-11, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.916959 1 O s 2 -1.630764 1 O s 11 -0.395107 2 H s 13 -0.395107 3 H s 8 0.219528 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.448945 0.000000 0.000000 0.062060 -0.000000 2 H -0.000000 0.215046 1.710248 -0.000000 -0.031030 0.016595 3 H -0.000000 0.215046 -1.710248 -0.000000 -0.031030 -0.016595 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 8 neb: final energy -75.950535989389905 neb: running bead 9 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.943D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223424 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1191502 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9330706569 9.35D-04 6.53D-04 401.0 2 -75.9330707868 4.80D-05 2.62D-05 401.2 Total DFT energy = -75.933070786812 One electron energy = -122.970358411663 Coulomb energy = 45.446774771600 Exchange-Corr. energy = -7.577097580873 Nuclear repulsion energy = 9.167610434123 Numeric. integr. density = 10.000001962470 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.327612D-01 MO Center= -6.5D-08, -4.2D-02, 4.9D-11, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.684516 1 O s 1 -0.230654 1 O s 2 0.220842 1 O s Vector 3 Occ=2.000000D+00 E=-5.517473D-01 MO Center= 4.6D-08, -5.5D-02, 1.2D-10, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.398877 1 O pz 9 0.325369 1 O pz 10 0.237936 2 H s 12 -0.237936 3 H s 11 0.164714 2 H s 13 -0.164714 3 H s Vector 4 Occ=2.000000D+00 E=-2.360515D-01 MO Center= 1.1D-06, -2.4D-01, 9.6D-11, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.607310 1 O py 4 0.503055 1 O py 6 -0.225170 1 O s Vector 5 Occ=2.000000D+00 E=-2.299831D-01 MO Center= -6.9D-07, -1.4D-01, 5.1D-11, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.633082 1 O px 3 0.520249 1 O px Vector 6 Occ=0.000000D+00 E= 8.874036D-02 MO Center= -1.4D-07, 9.9D-02, -6.3D-10, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.138254 1 O s 11 -0.821519 2 H s 13 -0.821519 3 H s 8 0.203840 1 O py 10 -0.167344 2 H s 12 -0.167344 3 H s Vector 7 Occ=0.000000D+00 E= 2.175518D-01 MO Center= -9.4D-08, 1.1D-01, 4.5D-10, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.109711 2 H s 13 -1.109711 3 H s 9 -0.800436 1 O pz 5 -0.341338 1 O pz Vector 8 Occ=0.000000D+00 E= 8.013539D-01 MO Center= -5.7D-07, 1.3D-01, -2.8D-10, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.909181 2 H s 12 0.909181 3 H s 11 -0.637741 2 H s 13 -0.637741 3 H s Vector 9 Occ=0.000000D+00 E= 1.183149D+00 MO Center= 6.6D-10, -2.2D-03, 2.2D-10, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.939391 2 H s 12 -0.939391 3 H s 11 -0.637201 2 H s 13 0.637201 3 H s 5 -0.549962 1 O pz 9 -0.188571 1 O pz Vector 10 Occ=0.000000D+00 E= 1.465837D+00 MO Center= 6.8D-07, -1.4D-01, 5.1D-11, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.029800 1 O px 7 -0.964549 1 O px Vector 11 Occ=0.000000D+00 E= 1.472884D+00 MO Center= 1.2D-07, -1.8D-01, 5.8D-11, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.030192 1 O py 8 -0.987140 1 O py Vector 12 Occ=0.000000D+00 E= 1.912832D+00 MO Center= 2.2D-07, -2.6D-01, 4.8D-11, r^2= 9.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.944891 1 O pz 5 -0.954258 1 O pz 10 -0.663761 2 H s 12 0.663761 3 H s 11 -0.425980 2 H s 13 0.425980 3 H s Vector 13 Occ=0.000000D+00 E= 2.718279D+00 MO Center= 6.3D-08, -9.3D-02, 6.4D-11, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.924747 1 O s 2 -1.631453 1 O s 11 -0.415662 2 H s 13 -0.415662 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.270617 0.000000 0.000000 0.056648 0.000000 2 H -0.000000 0.131275 1.755817 -0.000000 -0.028324 0.007256 3 H -0.000000 0.131275 -1.755817 -0.000000 -0.028324 -0.007256 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 9 neb: final energy -75.933070786812394 neb: running bead 10 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.947D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223424 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1191502 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9219343713 3.82D-04 2.83D-04 401.7 Total DFT energy = -75.921934371343 One electron energy = -123.166649735357 Coulomb energy = 45.574671942552 Exchange-Corr. energy = -7.583615002553 Nuclear repulsion energy = 9.253658424015 Numeric. integr. density = 10.000000765465 Total iterative time = 0.4s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.237828D-01 MO Center= 4.3D-08, -1.2D-02, 2.0D-11, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.683934 1 O s 1 -0.231670 1 O s 2 0.221865 1 O s Vector 3 Occ=2.000000D+00 E=-5.592321D-01 MO Center= 6.3D-08, -1.9D-02, -1.0D-11, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.399134 1 O pz 9 0.326667 1 O pz 10 0.236634 2 H s 12 -0.236634 3 H s 11 0.157389 2 H s 13 -0.157389 3 H s Vector 4 Occ=2.000000D+00 E=-2.264168D-01 MO Center= 4.6D-07, -8.6D-02, 2.0D-11, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.631844 1 O py 4 0.516338 1 O py Vector 5 Occ=2.000000D+00 E=-2.258392D-01 MO Center= -2.0D-09, -4.8D-02, 1.4D-11, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.634834 1 O px 3 0.518376 1 O px Vector 6 Occ=0.000000D+00 E= 9.040665D-02 MO Center= -1.2D-07, 3.5D-02, -5.5D-11, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.175187 1 O s 11 -0.821982 2 H s 13 -0.821982 3 H s 10 -0.179073 2 H s 12 -0.179073 3 H s Vector 7 Occ=0.000000D+00 E= 2.237989D-01 MO Center= -1.4D-07, 3.9D-02, 5.6D-11, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.126592 2 H s 13 -1.126592 3 H s 9 -0.810407 1 O pz 5 -0.333508 1 O pz Vector 8 Occ=0.000000D+00 E= 7.808313D-01 MO Center= -1.7D-07, 4.9D-02, -5.2D-11, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.900176 2 H s 12 0.900176 3 H s 11 -0.650931 2 H s 13 -0.650931 3 H s Vector 9 Occ=0.000000D+00 E= 1.237277D+00 MO Center= 1.8D-09, -9.1D-04, 2.6D-11, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.911176 2 H s 12 -0.911176 3 H s 5 -0.626625 1 O pz 11 -0.622568 2 H s 13 0.622568 3 H s Vector 10 Occ=0.000000D+00 E= 1.470326D+00 MO Center= 2.1D-07, -4.8D-02, 1.4D-11, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.030744 1 O px 7 -0.963396 1 O px Vector 11 Occ=0.000000D+00 E= 1.471102D+00 MO Center= 1.7D-07, -6.2D-02, 1.6D-11, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.030836 1 O py 8 -0.965931 1 O py Vector 12 Occ=0.000000D+00 E= 2.008922D+00 MO Center= 3.4D-07, -9.7D-02, 1.5D-11, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 2.086253 1 O pz 5 -0.917562 1 O pz 10 -0.786955 2 H s 12 0.786955 3 H s 11 -0.433824 2 H s 13 0.433824 3 H s Vector 13 Occ=0.000000D+00 E= 2.723152D+00 MO Center= 1.1D-07, -3.2D-02, 1.6D-11, r^2= 8.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.928996 1 O s 2 -1.631520 1 O s 11 -0.426709 2 H s 13 -0.426709 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.091143 0.000000 -0.000000 0.022310 -0.000000 2 H -0.000000 0.044444 1.778073 0.000000 -0.011155 0.000074 3 H -0.000000 0.044444 -1.778073 0.000000 -0.011155 -0.000074 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 10 neb: final energy -75.921934371343468 neb: running bead 11 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.951D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223424 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1191502 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9218458043 1.91D-04 1.40D-04 402.2 Total DFT energy = -75.921845804269 One electron energy = -123.168331010695 Coulomb energy = 45.575730724072 Exchange-Corr. energy = -7.583672629286 Nuclear repulsion energy = 9.254427111640 Numeric. integr. density = 10.000000803987 Total iterative time = 0.2s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.237149D-01 MO Center= 4.3D-08, 1.2D-02, -2.1D-11, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.683936 1 O s 1 -0.231679 1 O s 2 0.221875 1 O s Vector 3 Occ=2.000000D+00 E=-5.592940D-01 MO Center= 6.4D-08, 1.8D-02, 6.8D-12, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.399139 1 O pz 9 0.326683 1 O pz 10 0.236619 2 H s 12 -0.236619 3 H s 11 0.157329 2 H s 13 -0.157329 3 H s Vector 4 Occ=2.000000D+00 E=-2.263520D-01 MO Center= 4.7D-07, 8.4D-02, -2.1D-11, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.632023 1 O py 4 0.516440 1 O py Vector 5 Occ=2.000000D+00 E=-2.258103D-01 MO Center= -3.6D-09, 4.7D-02, -1.5D-11, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.634846 1 O px 3 0.518364 1 O px Vector 6 Occ=0.000000D+00 E= 9.042712D-02 MO Center= -1.2D-07, -3.4D-02, 1.2D-10, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.175477 1 O s 11 -0.821988 2 H s 13 -0.821988 3 H s 10 -0.179157 2 H s 12 -0.179157 3 H s Vector 7 Occ=0.000000D+00 E= 2.238481D-01 MO Center= -1.4D-07, -3.8D-02, -1.2D-10, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.126735 2 H s 13 -1.126735 3 H s 9 -0.810485 1 O pz 5 -0.333444 1 O pz Vector 8 Occ=0.000000D+00 E= 7.806820D-01 MO Center= -1.7D-07, -4.7D-02, 7.1D-11, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.900106 2 H s 12 0.900106 3 H s 11 -0.651028 2 H s 13 -0.651028 3 H s Vector 9 Occ=0.000000D+00 E= 1.237717D+00 MO Center= 1.8D-09, 8.6D-04, -4.3D-11, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.910902 2 H s 12 -0.910902 3 H s 5 -0.627248 1 O pz 11 -0.622473 2 H s 13 0.622473 3 H s Vector 10 Occ=0.000000D+00 E= 1.470359D+00 MO Center= 2.1D-07, 4.7D-02, -1.5D-11, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.030750 1 O px 7 -0.963388 1 O px Vector 11 Occ=0.000000D+00 E= 1.471089D+00 MO Center= 1.7D-07, 6.0D-02, -1.8D-11, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.030837 1 O py 8 -0.965776 1 O py Vector 12 Occ=0.000000D+00 E= 2.009792D+00 MO Center= 3.4D-07, 9.4D-02, -1.3D-11, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 2.087469 1 O pz 5 -0.917233 1 O pz 10 -0.787998 2 H s 12 0.787998 3 H s 11 -0.433923 2 H s 13 0.433923 3 H s Vector 13 Occ=0.000000D+00 E= 2.723197D+00 MO Center= 1.1D-07, 3.1D-02, -2.0D-11, r^2= 8.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.929046 1 O s 2 -1.631523 1 O s 11 -0.426802 2 H s 13 -0.426802 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 0.088404 -0.000000 -0.000000 -0.021720 0.000000 2 H -0.000000 -0.043173 1.778217 0.000000 0.010860 -0.000003 3 H -0.000000 -0.043173 -1.778217 0.000000 0.010860 0.000003 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 11 neb: final energy -75.921845804268827 neb: running bead 12 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.873D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223424 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1191502 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9327823667 6.94D-04 4.82D-04 402.6 2 -75.9327824381 3.99D-05 2.00D-05 402.8 Total DFT energy = -75.932782438122 One electron energy = -122.976576044893 Coulomb energy = 45.450653634699 Exchange-Corr. energy = -7.577319724126 Nuclear repulsion energy = 9.170459696198 Numeric. integr. density = 10.000001965382 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.325621D-01 MO Center= -1.1D-07, 4.1D-02, -6.6D-11, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.684481 1 O s 1 -0.230678 1 O s 2 0.220865 1 O s Vector 3 Occ=2.000000D+00 E=-5.519846D-01 MO Center= 3.3D-08, 5.4D-02, 1.4D-11, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.398891 1 O pz 9 0.325365 1 O pz 10 0.237926 2 H s 12 -0.237926 3 H s 11 0.164506 2 H s 13 -0.164506 3 H s Vector 4 Occ=2.000000D+00 E=-2.357729D-01 MO Center= 1.3D-06, 2.4D-01, -8.3D-11, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.607971 1 O py 4 0.503404 1 O py 6 0.222614 1 O s Vector 5 Occ=2.000000D+00 E=-2.298777D-01 MO Center= -9.0D-07, 1.4D-01, -6.0D-11, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.633131 1 O px 3 0.520197 1 O px Vector 6 Occ=0.000000D+00 E= 8.880675D-02 MO Center= -1.4D-07, -9.8D-02, 2.5D-10, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.139341 1 O s 11 -0.821599 2 H s 13 -0.821599 3 H s 8 -0.201453 1 O py 10 -0.167641 2 H s 12 -0.167641 3 H s Vector 7 Occ=0.000000D+00 E= 2.177379D-01 MO Center= -6.8D-08, -1.1D-01, -2.4D-10, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.110247 2 H s 13 -1.110247 3 H s 9 -0.800706 1 O pz 5 -0.341116 1 O pz Vector 8 Occ=0.000000D+00 E= 8.007918D-01 MO Center= -3.1D-08, -1.3D-01, 2.3D-10, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.908969 2 H s 12 0.908969 3 H s 11 -0.638002 2 H s 13 -0.638002 3 H s Vector 9 Occ=0.000000D+00 E= 1.184687D+00 MO Center= 5.0D-10, 2.2D-03, -1.2D-10, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.938853 2 H s 12 -0.938853 3 H s 11 -0.636669 2 H s 13 0.636669 3 H s 5 -0.551999 1 O pz 9 -0.187078 1 O pz Vector 10 Occ=0.000000D+00 E= 1.465954D+00 MO Center= 1.2D-08, 1.4D-01, -6.0D-11, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.029826 1 O px 7 -0.964517 1 O px Vector 11 Occ=0.000000D+00 E= 1.472820D+00 MO Center= 2.8D-07, 1.8D-01, -7.0D-11, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.030220 1 O py 8 -0.986548 1 O py Vector 12 Occ=0.000000D+00 E= 1.915013D+00 MO Center= 1.6D-07, 2.6D-01, -6.7D-11, r^2= 9.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.948544 1 O pz 5 -0.953366 1 O pz 10 -0.666876 2 H s 12 0.666876 3 H s 11 -0.426220 2 H s 13 0.426220 3 H s Vector 13 Occ=0.000000D+00 E= 2.718426D+00 MO Center= -1.4D-09, 9.2D-02, -6.5D-11, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.924950 1 O s 2 -1.631472 1 O s 11 -0.416003 2 H s 13 -0.416003 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 0.267188 -0.000000 0.000000 -0.056242 0.000000 2 H -0.000000 -0.129728 1.756339 -0.000000 0.028121 0.007026 3 H -0.000000 -0.129728 -1.756339 -0.000000 0.028121 -0.007026 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 12 neb: final energy -75.932782438122089 neb: running bead 13 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.752D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223424 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1191502 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9500543000 9.77D-04 6.29D-04 403.1 2 -75.9500544203 4.35D-05 2.31D-05 403.3 Total DFT energy = -75.950054420268 One electron energy = -122.625423501799 Coulomb energy = 45.221320189488 Exchange-Corr. energy = -7.564248111161 Nuclear repulsion energy = 9.018297003204 Numeric. integr. density = 10.000000028980 Total iterative time = 0.4s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.452295D-01 MO Center= -5.0D-08, 8.4D-02, -7.4D-10, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.686610 1 O s 1 -0.229451 1 O s 2 0.219697 1 O s Vector 3 Occ=2.000000D+00 E=-5.373389D-01 MO Center= 1.7D-08, 9.0D-02, 5.8D-10, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.399073 1 O pz 9 0.327373 1 O pz 10 0.237750 2 H s 12 -0.237750 3 H s 11 0.176804 2 H s 13 -0.176804 3 H s Vector 4 Occ=2.000000D+00 E=-2.570774D-01 MO Center= 5.0D-07, 3.6D-01, -2.1D-10, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.566235 1 O py 4 0.482032 1 O py 6 0.340258 1 O s Vector 5 Occ=2.000000D+00 E=-2.375199D-01 MO Center= -3.2D-07, 2.4D-01, -3.4D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.630017 1 O px 3 0.523515 1 O px Vector 6 Occ=0.000000D+00 E= 8.692522D-02 MO Center= -7.9D-08, -1.5D-01, 1.4D-09, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.075187 1 O s 11 -0.817656 2 H s 13 -0.817656 3 H s 8 -0.316555 1 O py 4 -0.182818 1 O py Vector 7 Occ=0.000000D+00 E= 2.058854D-01 MO Center= -2.9D-08, -1.5D-01, -2.1D-09, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.079293 2 H s 13 -1.079293 3 H s 9 -0.782965 1 O pz 5 -0.353941 1 O pz Vector 8 Occ=0.000000D+00 E= 8.408218D-01 MO Center= 1.2D-08, -1.9D-01, 2.2D-09, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.922075 2 H s 12 0.922075 3 H s 11 -0.619576 2 H s 13 -0.619576 3 H s 8 0.159245 1 O py Vector 9 Occ=0.000000D+00 E= 1.094059D+00 MO Center= -1.2D-09, -3.1D-03, -1.3D-09, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.958736 2 H s 12 -0.958736 3 H s 11 -0.677480 2 H s 13 0.677480 3 H s 5 -0.433671 1 O pz 9 -0.250345 1 O pz Vector 10 Occ=0.000000D+00 E= 1.457799D+00 MO Center= -5.3D-09, 2.4D-01, -3.4D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.028143 1 O px 7 -0.966553 1 O px Vector 11 Occ=0.000000D+00 E= 1.478317D+00 MO Center= 1.5D-07, 3.0D-01, -3.1D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.026724 1 O py 8 -1.027770 1 O py 6 0.160258 1 O s Vector 12 Occ=0.000000D+00 E= 1.801470D+00 MO Center= 6.8D-08, 3.6D-01, -2.9D-10, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.747887 1 O pz 5 -0.996458 1 O pz 10 -0.493908 2 H s 12 0.493908 3 H s 11 -0.419257 2 H s 13 0.419257 3 H s Vector 13 Occ=0.000000D+00 E= 2.712041D+00 MO Center= -1.5D-08, 1.5D-01, -4.3D-10, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.917223 1 O s 2 -1.630803 1 O s 11 -0.395769 2 H s 13 -0.395769 3 H s 8 -0.216756 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 0.444125 -0.000000 0.000000 -0.062385 -0.000000 2 H -0.000000 -0.212939 1.711783 -0.000000 0.031193 0.016369 3 H -0.000000 -0.212939 -1.711783 -0.000000 0.031193 -0.016369 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 13 neb: final energy -75.950054420268174 neb: running bead 14 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.547D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223424 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1191502 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9655084773 9.02D-04 5.26D-04 403.6 2 -75.9655085607 3.05D-05 1.42D-05 403.8 Total DFT energy = -75.965508560689 One electron energy = -122.238745638581 Coulomb energy = 44.967132229293 Exchange-Corr. energy = -7.548174917447 Nuclear repulsion energy = 8.854279766045 Numeric. integr. density = 9.999998172099 Total iterative time = 0.3s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.568378D-01 MO Center= 2.3D-08, 1.4D-01, -1.7D-09, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.689248 1 O s 1 -0.228436 1 O s 2 0.218746 1 O s Vector 3 Occ=2.000000D+00 E=-5.172340D-01 MO Center= -6.8D-09, 1.3D-01, 8.2D-10, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.400577 1 O pz 9 0.334429 1 O pz 10 0.234872 2 H s 12 -0.234872 3 H s 11 0.192027 2 H s 13 -0.192027 3 H s Vector 4 Occ=2.000000D+00 E=-2.867686D-01 MO Center= -1.4D-07, 4.5D-01, -6.0D-10, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.521113 1 O py 4 0.459909 1 O py 6 0.416500 1 O s Vector 5 Occ=2.000000D+00 E=-2.463413D-01 MO Center= 7.0D-08, 3.3D-01, -8.5D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.626548 1 O px 3 0.527197 1 O px Vector 6 Occ=0.000000D+00 E= 8.560225D-02 MO Center= 2.4D-08, -1.8D-01, 6.7D-09, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.004513 1 O s 11 -0.808728 2 H s 13 -0.808728 3 H s 8 -0.402793 1 O py 4 -0.231944 1 O py Vector 7 Occ=0.000000D+00 E= 1.904372D-01 MO Center= 9.6D-09, -1.6D-01, -8.1D-09, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.044052 2 H s 13 -1.044052 3 H s 9 -0.759791 1 O pz 5 -0.366515 1 O pz Vector 8 Occ=0.000000D+00 E= 8.936943D-01 MO Center= -6.6D-09, -2.1D-01, 1.3D-08, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.931549 2 H s 12 0.931549 3 H s 11 -0.603535 2 H s 13 -0.603535 3 H s 4 0.191584 1 O py 8 0.167055 1 O py Vector 9 Occ=0.000000D+00 E= 1.000591D+00 MO Center= 1.8D-09, -1.9D-02, -1.1D-08, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.954421 2 H s 12 -0.954421 3 H s 11 -0.745035 2 H s 13 0.745035 3 H s 5 -0.321337 1 O pz 9 -0.252242 1 O pz Vector 10 Occ=0.000000D+00 E= 1.448568D+00 MO Center= 8.5D-10, 3.3D-01, -8.5D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.026260 1 O px 7 -0.968805 1 O px Vector 11 Occ=0.000000D+00 E= 1.492884D+00 MO Center= -5.5D-08, 4.3D-01, -6.2D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.083972 1 O py 4 1.015975 1 O py 10 -0.184507 2 H s 12 -0.184507 3 H s 6 0.169038 1 O s Vector 12 Occ=0.000000D+00 E= 1.715264D+00 MO Center= -2.4D-08, 4.4D-01, -7.1D-10, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.570292 1 O pz 5 -1.022045 1 O pz 11 -0.417882 2 H s 13 0.417882 3 H s 10 -0.344545 2 H s 12 0.344545 3 H s Vector 13 Occ=0.000000D+00 E= 2.710779D+00 MO Center= 6.1D-09, 2.0D-01, -1.2D-09, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.909017 1 O s 2 -1.628643 1 O s 11 -0.369708 2 H s 13 -0.369708 3 H s 8 -0.324221 1 O py 10 -0.191823 2 H s 12 -0.191823 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -0.000000 0.626630 -0.000000 0.000000 -0.037476 -0.000000 2 H 0.000000 -0.274418 1.640273 -0.000000 0.018738 0.020165 3 H 0.000000 -0.274418 -1.640273 -0.000000 0.018738 -0.020165 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 14 neb: final energy -75.965508560689244 neb: running bead 15 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.565D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223424 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1191502 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9728765380 1.27D-03 7.59D-04 404.1 2 -75.9728766691 3.59D-05 1.48D-05 404.3 Total DFT energy = -75.972876669078 One electron energy = -122.093910633357 Coulomb energy = 44.847983510638 Exchange-Corr. energy = -7.541398754655 Nuclear repulsion energy = 8.814449208296 Numeric. integr. density = 9.999999888483 Total iterative time = 0.3s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.685006D-01 MO Center= -2.2D-08, 1.5D-01, 7.8D-11, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.687951 1 O s 1 -0.227250 1 O s 2 0.217608 1 O s Vector 3 Occ=2.000000D+00 E=-5.008739D-01 MO Center= 7.7D-09, 1.3D-01, 2.9D-10, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.404319 1 O pz 9 0.341797 1 O pz 10 0.232429 2 H s 12 -0.232429 3 H s 11 0.204591 2 H s 13 -0.204591 3 H s Vector 4 Occ=2.000000D+00 E=-3.132504D-01 MO Center= 1.3D-07, 4.6D-01, 4.4D-10, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.488095 1 O py 6 0.458005 1 O s 4 0.444084 1 O py Vector 5 Occ=2.000000D+00 E=-2.534333D-01 MO Center= -6.1D-08, 3.6D-01, 2.8D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.624281 1 O px 3 0.529596 1 O px Vector 6 Occ=0.000000D+00 E= 8.671485D-02 MO Center= -2.5D-08, -2.6D-01, 2.9D-11, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.962885 1 O s 11 -0.802869 2 H s 13 -0.802869 3 H s 8 -0.453294 1 O py 4 -0.258824 1 O py Vector 7 Occ=0.000000D+00 E= 1.802241D-01 MO Center= -9.0D-09, -2.0D-01, -6.7D-10, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.034611 2 H s 13 -1.034611 3 H s 9 -0.739784 1 O pz 5 -0.371918 1 O pz Vector 8 Occ=0.000000D+00 E= 9.394285D-01 MO Center= -3.1D-09, -8.3D-02, -2.3D-08, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.944315 2 H s 12 -0.944315 3 H s 11 -0.802224 2 H s 13 0.802224 3 H s 5 -0.244903 1 O pz 9 -0.244150 1 O pz Vector 9 Occ=0.000000D+00 E= 9.460706D-01 MO Center= 1.3D-08, -2.5D-01, 2.3D-08, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.936155 2 H s 12 0.936155 3 H s 11 -0.586204 2 H s 13 -0.586204 3 H s 4 0.272603 1 O py 8 0.155067 1 O py Vector 10 Occ=0.000000D+00 E= 1.441682D+00 MO Center= 1.8D-09, 3.6D-01, 2.8D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.025024 1 O px 7 -0.970268 1 O px Vector 11 Occ=0.000000D+00 E= 1.513836D+00 MO Center= 5.9D-08, 5.0D-01, 2.4D-10, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.138402 1 O py 4 -0.998032 1 O py 10 0.270120 2 H s 12 0.270120 3 H s 6 -0.161615 1 O s Vector 12 Occ=0.000000D+00 E= 1.664236D+00 MO Center= 2.4D-08, 4.4D-01, 5.1D-10, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.465320 1 O pz 5 -1.031947 1 O pz 11 -0.437252 2 H s 13 0.437252 3 H s 10 -0.246046 2 H s 12 0.246046 3 H s Vector 13 Occ=0.000000D+00 E= 2.721125D+00 MO Center= -1.0D-08, 1.9D-01, 1.1D-10, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.917263 1 O s 2 -1.627344 1 O s 8 -0.425201 1 O py 11 -0.349693 2 H s 13 -0.349693 3 H s 10 -0.245946 2 H s 12 -0.245946 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 0.676761 0.000000 -0.000000 -0.011167 -0.000000 2 H -0.000000 -0.401959 1.545077 0.000000 0.005583 0.010128 3 H -0.000000 -0.401959 -1.545077 0.000000 0.005583 -0.010128 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 15 neb: final energy -75.972876669078005 neb: running bead 16 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.657D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223424 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1191502 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9739588610 5.91D-05 2.57D-05 404.9 Total DFT energy = -75.973958861041 One electron energy = -122.089649512429 Coulomb energy = 44.825665543074 Exchange-Corr. energy = -7.540749477557 Nuclear repulsion energy = 8.830774585871 Numeric. integr. density = 10.000001645038 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.752442D-01 MO Center= 8.0D-09, 9.5D-02, 4.3D-10, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.685640 1 O s 1 -0.226425 1 O s 2 0.216829 1 O s Vector 3 Occ=2.000000D+00 E=-4.931513D-01 MO Center= 1.2D-08, 7.6D-02, 2.1D-10, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.406949 1 O pz 9 0.345770 1 O pz 10 0.231278 2 H s 12 -0.231278 3 H s 11 0.210895 2 H s 13 -0.210895 3 H s Vector 4 Occ=2.000000D+00 E=-3.258658D-01 MO Center= 4.9D-08, 4.1D-01, 8.0D-10, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.475052 1 O s 8 0.473492 1 O py 4 0.437170 1 O py Vector 5 Occ=2.000000D+00 E=-2.565947D-01 MO Center= 2.0D-08, 3.2D-01, 7.1D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623458 1 O px 3 0.530465 1 O px Vector 6 Occ=0.000000D+00 E= 8.725112D-02 MO Center= -7.2D-09, -3.4D-01, 7.7D-10, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.948260 1 O s 11 -0.799965 2 H s 13 -0.799965 3 H s 8 -0.472375 1 O py 4 -0.268370 1 O py Vector 7 Occ=0.000000D+00 E= 1.769351D-01 MO Center= -1.3D-08, -2.6D-01, -1.6D-09, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.039769 2 H s 13 -1.039769 3 H s 9 -0.730571 1 O pz 5 -0.372752 1 O pz Vector 8 Occ=0.000000D+00 E= 9.150481D-01 MO Center= -5.5D-09, -1.6D-01, -7.6D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.938457 2 H s 12 -0.938457 3 H s 11 -0.828777 2 H s 13 0.828777 3 H s 9 -0.240740 1 O pz 5 -0.213532 1 O pz Vector 9 Occ=0.000000D+00 E= 9.728351D-01 MO Center= -5.3D-09, -3.1D-01, 7.2D-09, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.936830 2 H s 12 0.936830 3 H s 11 -0.577325 2 H s 13 -0.577325 3 H s 4 0.315361 1 O py Vector 10 Occ=0.000000D+00 E= 1.438788D+00 MO Center= 1.3D-08, 3.2D-01, 7.1D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024575 1 O px 7 -0.970797 1 O px Vector 11 Occ=0.000000D+00 E= 1.526575D+00 MO Center= 3.5D-08, 4.8D-01, 7.8D-10, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.166766 1 O py 4 -0.985646 1 O py 10 0.315677 2 H s 12 0.315677 3 H s 6 -0.156569 1 O s Vector 12 Occ=0.000000D+00 E= 1.645779D+00 MO Center= 3.5D-08, 3.9D-01, 9.9D-10, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.426366 1 O pz 5 -1.034473 1 O pz 11 -0.453529 2 H s 13 0.453529 3 H s 10 -0.205343 2 H s 12 0.205343 3 H s Vector 13 Occ=0.000000D+00 E= 2.729604D+00 MO Center= 2.3D-08, 1.4D-01, 3.8D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.926643 1 O s 2 -1.626789 1 O s 8 -0.477800 1 O py 11 -0.340423 2 H s 13 -0.340423 3 H s 10 -0.276186 2 H s 12 -0.276186 3 H s 4 0.154193 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 0.605901 0.000000 -0.000000 -0.000812 -0.000000 2 H -0.000000 -0.548274 1.488432 0.000000 0.000406 0.000864 3 H -0.000000 -0.548274 -1.488432 0.000000 0.000406 -0.000864 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 16 neb: final energy -75.973958861041240 neb: running bead 17 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.593D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223424 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1191502 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9739653244 5.39D-05 2.92D-05 405.9 Total DFT energy = -75.973965324413 One electron energy = -122.089552892794 Coulomb energy = 44.824337007428 Exchange-Corr. energy = -7.540707310615 Nuclear repulsion energy = 8.831957871568 Numeric. integr. density = 10.000001577928 Total iterative time = 0.9s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.756885D-01 MO Center= -6.8D-10, 2.6D-02, 4.3D-10, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.685465 1 O s 1 -0.226367 1 O s 2 0.216774 1 O s Vector 3 Occ=2.000000D+00 E=-4.926250D-01 MO Center= 9.0D-09, 6.7D-03, 2.8D-10, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.407128 1 O pz 9 0.346053 1 O pz 10 0.231185 2 H s 12 -0.231185 3 H s 11 0.211342 2 H s 13 -0.211342 3 H s Vector 4 Occ=2.000000D+00 E=-3.266867D-01 MO Center= 4.0D-08, 3.4D-01, 8.6D-10, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.476128 1 O s 8 0.472547 1 O py 4 0.436723 1 O py Vector 5 Occ=2.000000D+00 E=-2.567958D-01 MO Center= 1.2D-08, 2.5D-01, 7.2D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623408 1 O px 3 0.530518 1 O px Vector 6 Occ=0.000000D+00 E= 8.724888D-02 MO Center= 9.5D-09, -4.1D-01, -1.3D-09, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.947295 1 O s 11 -0.799706 2 H s 13 -0.799706 3 H s 8 -0.473541 1 O py 4 -0.268961 1 O py Vector 7 Occ=0.000000D+00 E= 1.767296D-01 MO Center= -9.7D-09, -3.3D-01, 6.6D-10, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.040226 2 H s 13 -1.040226 3 H s 9 -0.729962 1 O pz 5 -0.372787 1 O pz Vector 8 Occ=0.000000D+00 E= 9.135467D-01 MO Center= -4.2D-09, -2.3D-01, -2.7D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.938036 2 H s 12 -0.938036 3 H s 11 -0.830584 2 H s 13 0.830584 3 H s 9 -0.240334 1 O pz 5 -0.211620 1 O pz Vector 9 Occ=0.000000D+00 E= 9.745053D-01 MO Center= -1.0D-08, -3.8D-01, 2.0D-09, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.936787 2 H s 12 0.936787 3 H s 11 -0.576824 2 H s 13 -0.576824 3 H s 4 0.318183 1 O py Vector 10 Occ=0.000000D+00 E= 1.438604D+00 MO Center= 4.6D-09, 2.5D-01, 7.2D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024547 1 O px 7 -0.970830 1 O px Vector 11 Occ=0.000000D+00 E= 1.527465D+00 MO Center= 1.4D-08, 4.1D-01, 8.6D-10, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.168624 1 O py 4 -0.984753 1 O py 10 0.318710 2 H s 12 0.318710 3 H s 6 -0.156143 1 O s Vector 12 Occ=0.000000D+00 E= 1.644706D+00 MO Center= 2.6D-08, 3.2D-01, 8.9D-10, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.424003 1 O pz 5 -1.034594 1 O pz 11 -0.454610 2 H s 13 0.454610 3 H s 10 -0.202884 2 H s 12 0.202884 3 H s Vector 13 Occ=0.000000D+00 E= 2.730162D+00 MO Center= 3.0D-08, 6.5D-02, 4.5D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.927222 1 O s 2 -1.626725 1 O s 8 -0.481264 1 O py 11 -0.339777 2 H s 13 -0.339777 3 H s 10 -0.278210 2 H s 12 -0.278210 3 H s 4 0.155319 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 0.475975 0.000000 -0.000000 -0.000171 -0.000000 2 H -0.000000 -0.682962 1.484636 0.000000 0.000086 0.000214 3 H -0.000000 -0.682962 -1.484636 0.000000 0.000086 -0.000214 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 17 neb: final energy -75.973965324412973 neb: running bead 18 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.583D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223424 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1191502 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9739650905 8.03D-05 4.41D-05 406.5 Total DFT energy = -75.973965090507 One electron energy = -122.090471914077 Coulomb energy = 44.823918872935 Exchange-Corr. energy = -7.540727925158 Nuclear repulsion energy = 8.833315875792 Numeric. integr. density = 10.000001523449 Total iterative time = 0.4s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.760183D-01 MO Center= -1.1D-09, -4.4D-02, 5.5D-10, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.685331 1 O s 1 -0.226325 1 O s 2 0.216736 1 O s Vector 3 Occ=2.000000D+00 E=-4.922797D-01 MO Center= 8.7D-09, -6.3D-02, 1.0D-10, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.407257 1 O pz 9 0.346232 1 O pz 10 0.231135 2 H s 12 -0.231135 3 H s 11 0.211646 2 H s 13 -0.211646 3 H s Vector 4 Occ=2.000000D+00 E=-3.272533D-01 MO Center= 4.0D-08, 2.7D-01, 8.4D-10, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.476887 1 O s 8 0.471886 1 O py 4 0.436424 1 O py Vector 5 Occ=2.000000D+00 E=-2.569377D-01 MO Center= 1.1D-08, 1.8D-01, 7.6D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623371 1 O px 3 0.530557 1 O px Vector 6 Occ=0.000000D+00 E= 8.726772D-02 MO Center= 9.6D-09, -4.8D-01, -1.1D-09, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.946713 1 O s 11 -0.799568 2 H s 13 -0.799568 3 H s 8 -0.474327 1 O py 4 -0.269346 1 O py Vector 7 Occ=0.000000D+00 E= 1.766166D-01 MO Center= -9.3D-09, -4.0D-01, 7.2D-10, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.040654 2 H s 13 -1.040654 3 H s 9 -0.729563 1 O pz 5 -0.372800 1 O pz Vector 8 Occ=0.000000D+00 E= 9.125434D-01 MO Center= -4.0D-09, -3.0D-01, -2.9D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.937765 2 H s 12 -0.937765 3 H s 11 -0.831760 2 H s 13 0.831760 3 H s 9 -0.240202 1 O pz 5 -0.210303 1 O pz Vector 9 Occ=0.000000D+00 E= 9.757145D-01 MO Center= -1.1D-08, -4.5D-01, 2.1D-09, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.936786 2 H s 12 0.936786 3 H s 11 -0.576423 2 H s 13 -0.576423 3 H s 4 0.320153 1 O py Vector 10 Occ=0.000000D+00 E= 1.438478D+00 MO Center= 5.9D-09, 1.8D-01, 7.6D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024527 1 O px 7 -0.970853 1 O px Vector 11 Occ=0.000000D+00 E= 1.528068D+00 MO Center= 1.3D-08, 3.4D-01, 8.8D-10, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.169939 1 O py 4 -0.984124 1 O py 10 0.320809 2 H s 12 0.320809 3 H s 6 -0.155919 1 O s Vector 12 Occ=0.000000D+00 E= 1.643972D+00 MO Center= 2.5D-08, 2.5D-01, 9.6D-10, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.422427 1 O pz 5 -1.034679 1 O pz 11 -0.455460 2 H s 13 0.455460 3 H s 10 -0.201161 2 H s 12 0.201161 3 H s Vector 13 Occ=0.000000D+00 E= 2.730588D+00 MO Center= 2.9D-08, -4.1D-03, 5.0D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.927738 1 O s 2 -1.626700 1 O s 8 -0.483692 1 O py 11 -0.339367 2 H s 13 -0.339367 3 H s 10 -0.279633 2 H s 12 -0.279633 3 H s 4 0.156085 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 0.345828 0.000000 -0.000000 0.000210 -0.000000 2 H -0.000000 -0.816310 1.481923 0.000000 -0.000105 -0.000276 3 H -0.000000 -0.816310 -1.481923 0.000000 -0.000105 0.000276 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 18 neb: final energy -75.973965090507434 neb: running bead 19 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.572D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223424 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1191502 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9739605715 2.16D-04 1.31D-04 407.1 Total DFT energy = -75.973960571474 One electron energy = -122.090869338774 Coulomb energy = 44.823153874611 Exchange-Corr. energy = -7.540715500455 Nuclear repulsion energy = 8.834470393143 Numeric. integr. density = 10.000001460609 Total iterative time = 0.4s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.763620D-01 MO Center= -2.5D-09, -1.1D-01, 2.2D-10, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.685199 1 O s 1 -0.226282 1 O s 2 0.216695 1 O s Vector 3 Occ=2.000000D+00 E=-4.919026D-01 MO Center= 7.8D-09, -1.3D-01, 1.4D-10, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.407392 1 O pz 9 0.346446 1 O pz 10 0.231056 2 H s 12 -0.231056 3 H s 11 0.211982 2 H s 13 -0.211982 3 H s Vector 4 Occ=2.000000D+00 E=-3.278607D-01 MO Center= 3.8D-08, 2.1D-01, 4.8D-10, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.477701 1 O s 8 0.471176 1 O py 4 0.436093 1 O py Vector 5 Occ=2.000000D+00 E=-2.570901D-01 MO Center= 1.1D-08, 1.1D-01, 4.0D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623335 1 O px 3 0.530595 1 O px Vector 6 Occ=0.000000D+00 E= 8.726997D-02 MO Center= 1.1D-08, -5.5D-01, -3.5D-10, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.946031 1 O s 11 -0.799387 2 H s 13 -0.799387 3 H s 8 -0.475174 1 O py 4 -0.269774 1 O py Vector 7 Occ=0.000000D+00 E= 1.764784D-01 MO Center= -8.3D-09, -4.7D-01, -1.9D-11, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.041059 2 H s 13 -1.041059 3 H s 9 -0.729123 1 O pz 5 -0.372818 1 O pz Vector 8 Occ=0.000000D+00 E= 9.114629D-01 MO Center= -3.6D-09, -3.7D-01, -6.3D-10, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.937465 2 H s 12 -0.937465 3 H s 11 -0.833061 2 H s 13 0.833061 3 H s 9 -0.239952 1 O pz 5 -0.208907 1 O pz Vector 9 Occ=0.000000D+00 E= 9.769584D-01 MO Center= -1.7D-08, -5.2D-01, 3.0D-10, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.936757 2 H s 12 0.936757 3 H s 11 -0.576038 2 H s 13 -0.576038 3 H s 4 0.322246 1 O py Vector 10 Occ=0.000000D+00 E= 1.438340D+00 MO Center= 9.8D-09, 1.1D-01, 4.0D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024508 1 O px 7 -0.970876 1 O px Vector 11 Occ=0.000000D+00 E= 1.528718D+00 MO Center= 8.1D-09, 2.8D-01, 5.2D-10, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.171322 1 O py 4 -0.983451 1 O py 10 0.323047 2 H s 12 0.323047 3 H s 6 -0.155632 1 O s Vector 12 Occ=0.000000D+00 E= 1.643196D+00 MO Center= 2.2D-08, 1.8D-01, 4.9D-10, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.420734 1 O pz 5 -1.034765 1 O pz 11 -0.456310 2 H s 13 0.456310 3 H s 10 -0.199362 2 H s 12 0.199362 3 H s Vector 13 Occ=0.000000D+00 E= 2.731014D+00 MO Center= 2.9D-08, -7.3D-02, 2.3D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.928218 1 O s 2 -1.626661 1 O s 8 -0.486262 1 O py 11 -0.338905 2 H s 13 -0.338905 3 H s 10 -0.281140 2 H s 12 -0.281140 3 H s 4 0.156905 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 0.216173 0.000000 -0.000000 0.000626 -0.000000 2 H -0.000000 -0.949407 1.479074 0.000000 -0.000313 -0.000782 3 H -0.000000 -0.949407 -1.479074 0.000000 -0.000313 0.000782 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 19 neb: final energy -75.973960571474393 neb: sum0,sum0_old= 5.8880119529424683E-004 6.1914845431525038E-004 1 T 0.25000000000000000 neb: Path Energy # 11 ---------------------------- neb: 1 -75.970000166349976 neb: 2 -75.973959711866925 neb: 3 -75.973964619144951 neb: 4 -75.973965569063694 neb: 5 -75.973961060410119 neb: 6 -75.973194573241344 neb: 7 -75.966036279823044 neb: 8 -75.950535989389905 neb: 9 -75.933070786812394 neb: 10 -75.921934371343468 neb: 11 -75.921845804268827 neb: 12 -75.932782438122089 neb: 13 -75.950054420268174 neb: 14 -75.965508560689244 neb: 15 -75.972876669078005 neb: 16 -75.973958861041240 neb: 17 -75.973965324412973 neb: 18 -75.973965090507434 neb: 19 -75.973960571474393 neb: 20 -75.970000163960066 XYZ FILE for bead_list:bead_list ------------------------------------------ 3 energy= -75.970000166349976 O 0.000000 -0.022939 0.000000 H 0.000000 0.550469 0.754065 H 0.000000 0.550469 -0.754065 3 energy= -75.973959711866925 O 0.000000 -0.113702 0.000000 H -0.000000 0.503175 0.782453 H -0.000000 0.503175 -0.782453 3 energy= -75.973964619144951 O 0.000000 -0.181891 0.000000 H -0.000000 0.433399 0.783937 H -0.000000 0.433399 -0.783937 3 energy= -75.973965569063694 O 0.000000 -0.250337 0.000000 H -0.000000 0.363272 0.785359 H -0.000000 0.363272 -0.785359 3 energy= -75.973961060410119 O 0.000000 -0.319056 0.000000 H -0.000000 0.292350 0.787208 H -0.000000 0.292350 -0.787208 3 energy= -75.973194573241344 O 0.000000 -0.363677 0.000000 H -0.000000 0.215357 0.813071 H -0.000000 0.215357 -0.813071 3 energy= -75.966036279823044 O 0.000000 -0.334514 0.000000 H -0.000000 0.147474 0.865779 H -0.000000 0.147474 -0.865779 3 energy= -75.950535989389905 O 0.000000 -0.237571 0.000000 H -0.000000 0.113797 0.905024 H -0.000000 0.113797 -0.905024 3 energy= -75.933070786812394 O 0.000000 -0.143204 0.000000 H -0.000000 0.069468 0.929138 H -0.000000 0.069468 -0.929138 3 energy= -75.921934371343468 O 0.000000 -0.048231 0.000000 H -0.000000 0.023519 0.940916 H -0.000000 0.023519 -0.940916 3 energy= -75.921845804268827 O 0.000000 0.046781 -0.000000 H -0.000000 -0.022846 0.940991 H -0.000000 -0.022846 -0.940991 3 energy= -75.932782438122089 O 0.000000 0.141390 -0.000000 H -0.000000 -0.068649 0.929414 H -0.000000 -0.068649 -0.929414 3 energy= -75.950054420268174 O 0.000000 0.235021 -0.000000 H -0.000000 -0.112682 0.905836 H -0.000000 -0.112682 -0.905836 3 energy= -75.965508560689244 O -0.000000 0.331598 -0.000000 H 0.000000 -0.145215 0.867995 H 0.000000 -0.145215 -0.867995 3 energy= -75.972876669078005 O 0.000000 0.358127 0.000000 H -0.000000 -0.212707 0.817619 H -0.000000 -0.212707 -0.817619 3 energy= -75.973958861041240 O 0.000000 0.320629 0.000000 H -0.000000 -0.290134 0.787644 H -0.000000 -0.290134 -0.787644 3 energy= -75.973965324412973 O 0.000000 0.251875 0.000000 H -0.000000 -0.361408 0.785635 H -0.000000 -0.361408 -0.785635 3 energy= -75.973965090507434 O 0.000000 0.183004 0.000000 H -0.000000 -0.431972 0.784200 H -0.000000 -0.431972 -0.784200 3 energy= -75.973960571474393 O 0.000000 0.114394 0.000000 H -0.000000 -0.502405 0.782692 H -0.000000 -0.502405 -0.782692 3 energy= -75.970000163960066 O 0.000000 0.022939 0.000000 H 0.000000 -0.550469 0.754065 H 0.000000 -0.550469 -0.754065 neb: imax,Gmax= 47 1.1568727906529568E-002 NEB Method algorithm = 0 maxiter = 30 nbeads = 20 nhist = 5 natoms = 3 stepsize = 0.250E+00 trust = 0.100E+00 kbeads = 0.100E+01 Gmax tolerance = 0.450E-02 Grms tolerance = 0.300E-02 Xmax tolerance = 0.540E-02 Xrms tolerance = 0.360E-02 Step Intrinsic E Mid-Point E Minimum E Maximum E Gmax Grms Xrms Xmax Walltime ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- -------- @neb 11 -75.960834 -75.921934 -75.973966 -75.921846 0.11569 0.00135 0.00035 0.00203 10478.3 ok ok ok neb: iteration # 12 2 neb: using fixed point neb: ||,= 1.3130432457714943E-002 6.3601552548823315E-003 neb: running internal beads neb: running bead 2 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.969D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223424 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1191502 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9739635277 2.37D-03 1.34D-03 407.6 2 -75.9739638697 5.17D-06 2.06D-06 407.8 Total DFT energy = -75.973963869660 One electron energy = -122.086311201908 Coulomb energy = 44.821477800410 Exchange-Corr. energy = -7.540528943465 Nuclear repulsion energy = 8.831398475303 Numeric. integr. density = 10.000001495335 Total iterative time = 0.4s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.760518D-01 MO Center= -3.0D-08, 1.1D-01, 6.1D-10, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.685346 1 O s 1 -0.226317 1 O s 2 0.216729 1 O s Vector 3 Occ=2.000000D+00 E=-4.920245D-01 MO Center= 4.8D-08, 1.3D-01, 2.9D-12, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.407285 1 O pz 9 0.346370 1 O pz 10 0.231055 2 H s 12 -0.231055 3 H s 11 0.211841 2 H s 13 -0.211841 3 H s Vector 4 Occ=2.000000D+00 E=-3.275097D-01 MO Center= 5.2D-07, -2.0D-01, 7.1D-10, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 -0.477174 1 O s 8 0.471573 1 O py 4 0.436258 1 O py Vector 5 Occ=2.000000D+00 E=-2.569880D-01 MO Center= -1.6D-07, -1.1D-01, 6.9D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623348 1 O px 3 0.530581 1 O px Vector 6 Occ=0.000000D+00 E= 8.717435D-02 MO Center= -1.5D-07, 5.5D-01, -1.8D-09, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.946020 1 O s 11 -0.799291 2 H s 13 -0.799291 3 H s 8 0.474758 1 O py 4 0.269622 1 O py Vector 7 Occ=0.000000D+00 E= 1.764411D-01 MO Center= -5.2D-08, 4.7D-01, 1.7D-09, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.040356 2 H s 13 -1.040356 3 H s 9 -0.729292 1 O pz 5 -0.372862 1 O pz Vector 8 Occ=0.000000D+00 E= 9.119896D-01 MO Center= -2.3D-08, 3.7D-01, -4.8D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.937537 2 H s 12 -0.937537 3 H s 11 -0.832644 2 H s 13 0.832644 3 H s 9 -0.239397 1 O pz 5 -0.209750 1 O pz Vector 9 Occ=0.000000D+00 E= 9.759659D-01 MO Center= -4.6D-07, 5.2D-01, 3.9D-09, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.936613 2 H s 12 0.936613 3 H s 11 -0.576533 2 H s 13 -0.576533 3 H s 4 -0.320954 1 O py Vector 10 Occ=0.000000D+00 E= 1.438421D+00 MO Center= 6.9D-07, -1.1D-01, 6.9D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024515 1 O px 7 -0.970868 1 O px Vector 11 Occ=0.000000D+00 E= 1.528402D+00 MO Center= 3.8D-08, -2.7D-01, 6.5D-10, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.170382 1 O py 4 -0.983857 1 O py 10 -0.321722 2 H s 12 -0.321722 3 H s 6 0.155429 1 O s Vector 12 Occ=0.000000D+00 E= 1.643657D+00 MO Center= 1.4D-07, -1.8D-01, 9.0D-10, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.421524 1 O pz 5 -1.034692 1 O pz 11 -0.455356 2 H s 13 0.455356 3 H s 10 -0.200580 2 H s 12 0.200580 3 H s Vector 13 Occ=0.000000D+00 E= 2.730587D+00 MO Center= 9.4D-08, 7.4D-02, 5.1D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.927404 1 O s 2 -1.626587 1 O s 8 0.484614 1 O py 11 -0.339000 2 H s 13 -0.339000 3 H s 10 -0.280156 2 H s 12 -0.280156 3 H s 4 -0.156482 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.214477 0.000000 0.000000 -0.000633 0.000000 2 H -0.000000 0.949436 1.481121 -0.000000 0.000316 -0.000304 3 H -0.000000 0.949436 -1.481121 -0.000000 0.000316 0.000304 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 2 neb: final energy -75.973963869660480 neb: running bead 3 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.981D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223424 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1191502 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9739653021 9.56D-04 6.01D-04 408.0 2 -75.9739653697 3.03D-05 1.98D-05 408.2 Total DFT energy = -75.973965369677 One electron energy = -122.089210422633 Coulomb energy = 44.823410120905 Exchange-Corr. energy = -7.540670959849 Nuclear repulsion energy = 8.832505891901 Numeric. integr. density = 10.000001528401 Total iterative time = 0.3s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.759461D-01 MO Center= -3.2D-08, 4.4D-02, 3.2D-10, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.685368 1 O s 1 -0.226334 1 O s 2 0.216743 1 O s Vector 3 Occ=2.000000D+00 E=-4.923022D-01 MO Center= 5.1D-08, 6.3D-02, 3.0D-10, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.407234 1 O pz 9 0.346228 1 O pz 10 0.231123 2 H s 12 -0.231123 3 H s 11 0.211617 2 H s 13 -0.211617 3 H s Vector 4 Occ=2.000000D+00 E=-3.271773D-01 MO Center= 5.4D-07, -2.7D-01, 9.2D-10, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 -0.476773 1 O s 8 0.471974 1 O py 4 0.436453 1 O py Vector 5 Occ=2.000000D+00 E=-2.569149D-01 MO Center= -1.7D-07, -1.8D-01, 7.4D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623376 1 O px 3 0.530552 1 O px Vector 6 Occ=0.000000D+00 E= 8.723941D-02 MO Center= -1.5D-07, 4.8D-01, -1.2D-10, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.946683 1 O s 11 -0.799533 2 H s 13 -0.799533 3 H s 8 0.474242 1 O py 4 0.269321 1 O py Vector 7 Occ=0.000000D+00 E= 1.766000D-01 MO Center= -5.4D-08, 4.0D-01, -6.8D-10, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.040475 2 H s 13 -1.040475 3 H s 9 -0.729592 1 O pz 5 -0.372810 1 O pz Vector 8 Occ=0.000000D+00 E= 9.126501D-01 MO Center= -2.3D-08, 3.0D-01, 1.9D-10, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.937776 2 H s 12 -0.937776 3 H s 11 -0.831689 2 H s 13 0.831689 3 H s 9 -0.240034 1 O pz 5 -0.210487 1 O pz Vector 9 Occ=0.000000D+00 E= 9.754792D-01 MO Center= -4.9D-07, 4.5D-01, -7.0D-10, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.936744 2 H s 12 0.936744 3 H s 11 -0.576548 2 H s 13 -0.576548 3 H s 4 -0.319867 1 O py Vector 10 Occ=0.000000D+00 E= 1.438495D+00 MO Center= 7.2D-07, -1.8D-01, 7.4D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024530 1 O px 7 -0.970850 1 O px Vector 11 Occ=0.000000D+00 E= 1.528003D+00 MO Center= 4.0D-08, -3.4D-01, 1.0D-09, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.169725 1 O py 4 -0.984214 1 O py 10 -0.320520 2 H s 12 -0.320520 3 H s 6 0.155856 1 O s Vector 12 Occ=0.000000D+00 E= 1.644074D+00 MO Center= 1.5D-07, -2.5D-01, 8.7D-10, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.422589 1 O pz 5 -1.034662 1 O pz 11 -0.455225 2 H s 13 0.455225 3 H s 10 -0.201439 2 H s 12 0.201439 3 H s Vector 13 Occ=0.000000D+00 E= 2.730483D+00 MO Center= 9.7D-08, 4.4D-03, 3.9D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.927529 1 O s 2 -1.626679 1 O s 8 0.483324 1 O py 11 -0.339377 2 H s 13 -0.339377 3 H s 10 -0.279413 2 H s 12 -0.279413 3 H s 4 -0.155995 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.345122 0.000000 0.000000 -0.000220 -0.000000 2 H -0.000000 0.816671 1.482391 -0.000000 0.000110 -0.000164 3 H -0.000000 0.816671 -1.482391 -0.000000 0.000110 0.000164 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 3 neb: final energy -75.973965369676677 neb: running bead 4 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.810D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223424 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1191502 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9739656541 1.79D-04 1.02D-04 408.8 Total DFT energy = -75.973965654144 One electron energy = -122.090150999048 Coulomb energy = 44.824403149013 Exchange-Corr. energy = -7.540735795187 Nuclear repulsion energy = 8.832517991078 Numeric. integr. density = 10.000001559910 Total iterative time = 0.4s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.757877D-01 MO Center= 1.8D-08, -2.6D-02, 5.4D-10, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.685430 1 O s 1 -0.226356 1 O s 2 0.216765 1 O s Vector 3 Occ=2.000000D+00 E=-4.925306D-01 MO Center= 2.2D-08, -7.1D-03, 2.0D-10, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.407167 1 O pz 9 0.346095 1 O pz 10 0.231173 2 H s 12 -0.231173 3 H s 11 0.211431 2 H s 13 -0.211431 3 H s Vector 4 Occ=2.000000D+00 E=-3.268480D-01 MO Center= 7.4D-08, -3.4D-01, 1.0D-09, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 -0.476363 1 O s 8 0.472339 1 O py 4 0.436641 1 O py Vector 5 Occ=2.000000D+00 E=-2.568364D-01 MO Center= 5.9D-08, -2.5D-01, 8.7D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623395 1 O px 3 0.530531 1 O px Vector 6 Occ=0.000000D+00 E= 8.726382D-02 MO Center= -3.1D-08, 4.1D-01, -1.2D-09, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.947148 1 O s 11 -0.799682 2 H s 13 -0.799682 3 H s 8 0.473764 1 O py 4 0.269066 1 O py Vector 7 Occ=0.000000D+00 E= 1.767082D-01 MO Center= -2.3D-08, 3.3D-01, 5.5D-10, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.040381 2 H s 13 -1.040381 3 H s 9 -0.729857 1 O pz 5 -0.372788 1 O pz Vector 8 Occ=0.000000D+00 E= 9.132716D-01 MO Center= -1.0D-08, 2.3D-01, -2.8D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.937967 2 H s 12 -0.937967 3 H s 11 -0.830891 2 H s 13 0.830891 3 H s 9 -0.240351 1 O pz 5 -0.211240 1 O pz Vector 9 Occ=0.000000D+00 E= 9.748740D-01 MO Center= -3.8D-08, 3.8D-01, 2.0D-09, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.936796 2 H s 12 0.936796 3 H s 11 -0.576691 2 H s 13 -0.576691 3 H s 4 -0.318759 1 O py Vector 10 Occ=0.000000D+00 E= 1.438570D+00 MO Center= 6.1D-08, -2.5D-01, 8.7D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024541 1 O px 7 -0.970837 1 O px Vector 11 Occ=0.000000D+00 E= 1.527632D+00 MO Center= 6.7D-08, -4.1D-01, 1.0D-09, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.169012 1 O py 4 -0.984568 1 O py 10 -0.319306 2 H s 12 -0.319306 3 H s 6 0.156100 1 O s Vector 12 Occ=0.000000D+00 E= 1.644498D+00 MO Center= 6.3D-08, -3.2D-01, 1.1D-09, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.423567 1 O pz 5 -1.034620 1 O pz 11 -0.454885 2 H s 13 0.454885 3 H s 10 -0.202379 2 H s 12 0.202379 3 H s Vector 13 Occ=0.000000D+00 E= 2.730299D+00 MO Center= 3.2D-08, -6.6D-02, 5.4D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.927408 1 O s 2 -1.626725 1 O s 8 0.481969 1 O py 11 -0.339673 2 H s 13 -0.339673 3 H s 10 -0.278622 2 H s 12 -0.278622 3 H s 4 -0.155533 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.476896 0.000000 -0.000000 0.000089 -0.000000 2 H -0.000000 0.682928 1.483836 0.000000 -0.000044 0.000068 3 H -0.000000 0.682928 -1.483836 0.000000 -0.000044 -0.000068 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 4 neb: final energy -75.973965654143683 neb: running bead 5 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.999D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223424 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1191502 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9739615176 2.29D-04 1.32D-04 409.8 Total DFT energy = -75.973961517580 One electron energy = -122.088536135779 Coulomb energy = 44.824780173306 Exchange-Corr. energy = -7.540690449966 Nuclear repulsion energy = 8.830484894858 Numeric. integr. density = 10.000001624888 Total iterative time = 0.8s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.753401D-01 MO Center= 6.5D-08, -9.6D-02, 6.0D-10, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.685601 1 O s 1 -0.226410 1 O s 2 0.216815 1 O s Vector 3 Occ=2.000000D+00 E=-4.929648D-01 MO Center= 5.6D-08, -7.7D-02, 1.7D-10, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.406997 1 O pz 9 0.345863 1 O pz 10 0.231250 2 H s 12 -0.231250 3 H s 11 0.211028 2 H s 13 -0.211028 3 H s Vector 4 Occ=2.000000D+00 E=-3.261030D-01 MO Center= 1.9D-07, -4.1D-01, 8.1D-10, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 -0.475337 1 O s 8 0.473228 1 O py 4 0.437034 1 O py Vector 5 Occ=2.000000D+00 E=-2.566436D-01 MO Center= 1.0D-07, -3.2D-01, 8.0D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623442 1 O px 3 0.530482 1 O px Vector 6 Occ=0.000000D+00 E= 8.722768D-02 MO Center= -8.4D-08, 3.4D-01, -7.1D-09, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.947880 1 O s 11 -0.799839 2 H s 13 -0.799839 3 H s 8 0.472733 1 O py 4 0.268561 1 O py Vector 7 Occ=0.000000D+00 E= 1.768453D-01 MO Center= -6.0D-08, 2.6D-01, 6.3D-09, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.039783 2 H s 13 -1.039783 3 H s 9 -0.730366 1 O pz 5 -0.372773 1 O pz Vector 8 Occ=0.000000D+00 E= 9.145748D-01 MO Center= -2.6D-08, 1.6D-01, -1.6D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.938302 2 H s 12 -0.938302 3 H s 11 -0.829403 2 H s 13 0.829403 3 H s 9 -0.240440 1 O pz 5 -0.212976 1 O pz Vector 9 Occ=0.000000D+00 E= 9.732628D-01 MO Center= -5.7D-08, 3.1D-01, 8.1D-10, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.936779 2 H s 12 0.936779 3 H s 11 -0.577244 2 H s 13 -0.577244 3 H s 4 -0.316170 1 O py Vector 10 Occ=0.000000D+00 E= 1.438740D+00 MO Center= 1.5D-07, -3.2D-01, 8.0D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024566 1 O px 7 -0.970807 1 O px Vector 11 Occ=0.000000D+00 E= 1.526863D+00 MO Center= 1.9D-07, -4.8D-01, 1.6D-09, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.167280 1 O py 4 -0.985389 1 O py 10 -0.316571 2 H s 12 -0.316571 3 H s 6 0.156351 1 O s Vector 12 Occ=0.000000D+00 E= 1.645468D+00 MO Center= 1.6D-07, -3.9D-01, 2.9D-10, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.425609 1 O pz 5 -1.034503 1 O pz 11 -0.453726 2 H s 13 0.453726 3 H s 10 -0.204655 2 H s 12 0.204655 3 H s Vector 13 Occ=0.000000D+00 E= 2.729729D+00 MO Center= 7.3D-08, -1.4D-01, 7.3D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.926673 1 O s 2 -1.626744 1 O s 8 0.478787 1 O py 11 -0.340185 2 H s 13 -0.340185 3 H s 10 -0.276758 2 H s 12 -0.276758 3 H s 4 -0.154542 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.608722 0.000000 0.000000 0.000531 -0.000000 2 H -0.000000 0.546958 1.487410 -0.000000 -0.000265 0.000723 3 H -0.000000 0.546958 -1.487410 -0.000000 -0.000265 -0.000723 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 5 neb: final energy -75.973961517580236 neb: running bead 6 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 3.482D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223424 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1191502 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9736210330 1.96D-02 1.24D-02 410.4 2 -75.9736545218 6.34D-05 2.90D-05 410.7 Total DFT energy = -75.973654521752 One electron energy = -122.076693090736 Coulomb energy = 44.828760888386 Exchange-Corr. energy = -7.540411131818 Nuclear repulsion energy = 8.814688812416 Numeric. integr. density = 10.000000882783 Total iterative time = 0.8s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.716518D-01 MO Center= -7.9D-07, -1.6D-01, 4.2D-10, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.687078 1 O s 1 -0.226871 1 O s 2 0.217246 1 O s Vector 3 Occ=2.000000D+00 E=-4.966574D-01 MO Center= -7.2D-07, -1.4D-01, 4.0D-11, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.405531 1 O pz 9 0.343921 1 O pz 10 0.231717 2 H s 12 -0.231717 3 H s 11 0.207975 2 H s 13 -0.207975 3 H s Vector 4 Occ=2.000000D+00 E=-3.198172D-01 MO Center= -2.4D-06, -4.7D-01, 6.1D-10, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.480384 1 O py 6 -0.466861 1 O s 4 0.440405 1 O py Vector 5 Occ=2.000000D+00 E=-2.550745D-01 MO Center= -1.7D-06, -3.8D-01, 5.5D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623812 1 O px 3 0.530091 1 O px Vector 6 Occ=0.000000D+00 E= 8.679859D-02 MO Center= 1.1D-06, 2.6D-01, -1.5D-09, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.953982 1 O s 11 -0.800938 2 H s 13 -0.800938 3 H s 8 0.463714 1 O py 4 0.264220 1 O py Vector 7 Occ=0.000000D+00 E= 1.781095D-01 MO Center= 8.1D-07, 1.9D-01, 1.2D-09, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.035358 2 H s 13 -1.035358 3 H s 9 -0.734789 1 O pz 5 -0.372630 1 O pz Vector 8 Occ=0.000000D+00 E= 9.261454D-01 MO Center= 3.2D-07, 8.4D-02, -5.3D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.941084 2 H s 12 -0.941084 3 H s 11 -0.816802 2 H s 13 0.816802 3 H s 9 -0.240704 1 O pz 5 -0.228292 1 O pz Vector 9 Occ=0.000000D+00 E= 9.593154D-01 MO Center= 9.8D-07, 2.4D-01, 4.7D-09, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.936288 2 H s 12 0.936288 3 H s 11 -0.582248 2 H s 13 -0.582248 3 H s 4 -0.294396 1 O py Vector 10 Occ=0.000000D+00 E= 1.440138D+00 MO Center= -1.9D-06, -3.8D-01, 5.5D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024769 1 O px 7 -0.970570 1 O px Vector 11 Occ=0.000000D+00 E= 1.520359D+00 MO Center= -2.4D-06, -5.3D-01, 6.7D-10, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.152661 1 O py 4 -0.991950 1 O py 10 -0.293412 2 H s 12 -0.293412 3 H s 6 0.158222 1 O s Vector 12 Occ=0.000000D+00 E= 1.654248D+00 MO Center= -2.1D-06, -4.5D-01, 6.3D-10, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.443859 1 O pz 5 -1.033348 1 O pz 11 -0.444111 2 H s 13 0.444111 3 H s 10 -0.224854 2 H s 12 0.224854 3 H s Vector 13 Occ=0.000000D+00 E= 2.724871D+00 MO Center= -1.0D-06, -2.0D-01, 3.9D-10, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.920530 1 O s 2 -1.626846 1 O s 8 0.451808 1 O py 11 -0.344491 2 H s 13 -0.344491 3 H s 10 -0.261062 2 H s 12 -0.261062 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -0.000003 -0.718194 0.000000 -0.000000 0.005001 -0.000000 2 H 0.000002 0.401151 1.517464 0.000000 -0.002500 0.006099 3 H 0.000002 0.401151 -1.517464 0.000000 -0.002500 -0.006099 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 6 neb: final energy -75.973654521751556 neb: running bead 7 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.427D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223424 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1191502 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9669910476 1.36D-02 8.35D-03 411.0 2 -75.9670123963 5.75D-05 2.28D-05 411.3 Total DFT energy = -75.967012396330 One electron energy = -122.204859337587 Coulomb energy = 44.942700514274 Exchange-Corr. energy = -7.546678397696 Nuclear repulsion energy = 8.841824824679 Numeric. integr. density = 9.999997575530 Total iterative time = 0.4s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.584438D-01 MO Center= -1.7D-08, -1.5D-01, 5.5D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.689320 1 O s 1 -0.228291 1 O s 2 0.218607 1 O s Vector 3 Occ=2.000000D+00 E=-5.147119D-01 MO Center= 2.3D-09, -1.4D-01, -2.0D-10, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.400991 1 O pz 9 0.335478 1 O pz 10 0.234486 2 H s 12 -0.234486 3 H s 11 0.193932 2 H s 13 -0.193932 3 H s Vector 4 Occ=2.000000D+00 E=-2.907732D-01 MO Center= 3.3D-08, -4.6D-01, 3.1D-10, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.515816 1 O py 4 0.457353 1 O py 6 -0.423665 1 O s Vector 5 Occ=2.000000D+00 E=-2.474574D-01 MO Center= -5.0D-10, -3.4D-01, 3.6D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.626160 1 O px 3 0.527609 1 O px Vector 6 Occ=0.000000D+00 E= 8.569615D-02 MO Center= -7.1D-10, 1.9D-01, -2.0D-09, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.997110 1 O s 11 -0.807777 2 H s 13 -0.807777 3 H s 8 0.411539 1 O py 4 0.236744 1 O py Vector 7 Occ=0.000000D+00 E= 1.886457D-01 MO Center= -3.2D-09, 1.6D-01, 2.3D-09, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.041111 2 H s 13 -1.041111 3 H s 9 -0.756727 1 O pz 5 -0.367663 1 O pz Vector 8 Occ=0.000000D+00 E= 9.012020D-01 MO Center= -3.7D-09, 2.1D-01, -4.5D-09, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.932472 2 H s 12 0.932472 3 H s 11 -0.601100 2 H s 13 -0.601100 3 H s 4 -0.203071 1 O py 8 -0.166077 1 O py Vector 9 Occ=0.000000D+00 E= 9.903565D-01 MO Center= -6.9D-10, 2.2D-02, 3.7D-09, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.953128 2 H s 12 -0.953128 3 H s 11 -0.753871 2 H s 13 0.753871 3 H s 5 -0.308763 1 O pz 9 -0.251031 1 O pz Vector 10 Occ=0.000000D+00 E= 1.447450D+00 MO Center= -3.7D-09, -3.4D-01, 3.6D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.026048 1 O px 7 -0.969057 1 O px Vector 11 Occ=0.000000D+00 E= 1.495534D+00 MO Center= 1.9D-08, -4.5D-01, 3.1D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.091818 1 O py 4 1.013864 1 O py 10 0.196597 2 H s 12 0.196597 3 H s 6 -0.168447 1 O s Vector 12 Occ=0.000000D+00 E= 1.706371D+00 MO Center= 8.0D-09, -4.4D-01, 3.6D-10, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.552024 1 O pz 5 -1.024056 1 O pz 11 -0.419516 2 H s 13 0.419516 3 H s 10 -0.328292 2 H s 12 0.328292 3 H s Vector 13 Occ=0.000000D+00 E= 2.711639D+00 MO Center= 3.5D-10, -2.1D-01, 4.1D-10, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.909273 1 O s 2 -1.628417 1 O s 11 -0.366571 2 H s 13 -0.366571 3 H s 8 0.338812 1 O py 10 -0.199269 2 H s 12 -0.199269 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.648341 0.000000 -0.000000 0.033395 0.000000 2 H -0.000000 0.281337 1.627945 0.000000 -0.016698 0.019452 3 H -0.000000 0.281337 -1.627945 0.000000 -0.016698 -0.019452 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 7 neb: final energy -75.967012396329991 neb: running bead 8 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.822D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223424 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1191502 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9518053226 1.39D-02 9.02D-03 411.6 2 -75.9518331921 8.32D-05 3.69D-05 411.9 Total DFT energy = -75.951833192071 One electron energy = -122.588236682252 Coulomb energy = 45.196466798423 Exchange-Corr. energy = -7.562779080784 Nuclear repulsion energy = 9.002715772543 Numeric. integr. density = 10.000000400937 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.465565D-01 MO Center= -6.7D-08, -8.8D-02, 3.7D-09, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.686863 1 O s 1 -0.229338 1 O s 2 0.219590 1 O s Vector 3 Occ=2.000000D+00 E=-5.355876D-01 MO Center= 2.4D-08, -9.2D-02, -2.0D-09, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.399177 1 O pz 9 0.327836 1 O pz 10 0.237607 2 H s 12 -0.237607 3 H s 11 0.178190 2 H s 13 -0.178190 3 H s Vector 4 Occ=2.000000D+00 E=-2.598305D-01 MO Center= 6.9D-07, -3.7D-01, 1.2D-09, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.561632 1 O py 4 0.479743 1 O py 6 -0.349740 1 O s Vector 5 Occ=2.000000D+00 E=-2.384249D-01 MO Center= -4.3D-07, -2.4D-01, 1.6D-09, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.629670 1 O px 3 0.523885 1 O px Vector 6 Occ=0.000000D+00 E= 8.685517D-02 MO Center= -1.1D-07, 1.6D-01, -1.4D-08, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.068272 1 O s 11 -0.817134 2 H s 13 -0.817134 3 H s 8 0.326549 1 O py 4 0.188521 1 O py Vector 7 Occ=0.000000D+00 E= 2.044906D-01 MO Center= -4.2D-08, 1.5D-01, 1.7D-08, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.075937 2 H s 13 -1.075937 3 H s 9 -0.780857 1 O pz 5 -0.355272 1 O pz Vector 8 Occ=0.000000D+00 E= 8.458360D-01 MO Center= -1.9D-08, 2.0D-01, -1.5D-08, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.923401 2 H s 12 0.923401 3 H s 11 -0.617556 2 H s 13 -0.617556 3 H s 8 -0.162155 1 O py Vector 9 Occ=0.000000D+00 E= 1.084399D+00 MO Center= -2.1D-09, 6.1D-03, 1.1D-08, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.959404 2 H s 12 -0.959404 3 H s 11 -0.683087 2 H s 13 0.683087 3 H s 5 -0.421508 1 O pz 9 -0.253741 1 O pz Vector 10 Occ=0.000000D+00 E= 1.456854D+00 MO Center= 4.0D-08, -2.4D-01, 1.6D-09, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.027955 1 O px 7 -0.966780 1 O px Vector 11 Occ=0.000000D+00 E= 1.479253D+00 MO Center= 2.0D-07, -3.1D-01, 1.4D-09, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.032912 1 O py 4 1.026056 1 O py 6 -0.162862 1 O s Vector 12 Occ=0.000000D+00 E= 1.791235D+00 MO Center= 9.9D-08, -3.7D-01, 6.5D-10, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.728271 1 O pz 5 -0.999937 1 O pz 10 -0.477023 2 H s 12 0.477023 3 H s 11 -0.419075 2 H s 13 0.419075 3 H s Vector 13 Occ=0.000000D+00 E= 2.711663D+00 MO Center= -1.9D-08, -1.5D-01, 2.5D-09, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.916636 1 O s 2 -1.630719 1 O s 11 -0.393460 2 H s 13 -0.393460 3 H s 8 0.227122 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.458255 0.000000 0.000000 0.061170 0.000000 2 H -0.000000 0.224238 1.705579 -0.000000 -0.030585 0.016986 3 H -0.000000 0.224238 -1.705579 -0.000000 -0.030585 -0.016986 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 8 neb: final energy -75.951833192070609 neb: running bead 9 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.983D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223424 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1191502 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9338171280 9.94D-03 6.95D-03 412.5 2 -75.9338335594 5.98D-05 2.66D-05 412.7 Total DFT energy = -75.933833559395 One electron energy = -122.956338549189 Coulomb energy = 45.437531762548 Exchange-Corr. energy = -7.576603525632 Nuclear repulsion energy = 9.161576752878 Numeric. integr. density = 10.000001922889 Total iterative time = 0.8s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.333613D-01 MO Center= -3.0D-08, -4.3D-02, -1.0D-09, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.684578 1 O s 1 -0.230592 1 O s 2 0.220779 1 O s Vector 3 Occ=2.000000D+00 E=-5.512033D-01 MO Center= 6.3D-08, -5.6D-02, 6.2D-10, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.398869 1 O pz 9 0.325350 1 O pz 10 0.237989 2 H s 12 -0.237989 3 H s 11 0.165219 2 H s 13 -0.165219 3 H s Vector 4 Occ=2.000000D+00 E=-2.368318D-01 MO Center= 6.9D-07, -2.5D-01, -2.8D-10, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.605572 1 O py 4 0.502137 1 O py 6 -0.231732 1 O s Vector 5 Occ=2.000000D+00 E=-2.302979D-01 MO Center= -1.6D-07, -1.5D-01, -3.6D-10, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.632958 1 O px 3 0.520382 1 O px Vector 6 Occ=0.000000D+00 E= 8.864927D-02 MO Center= 2.0D-08, 1.0D-01, 3.9D-09, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.135642 1 O s 11 -0.821447 2 H s 13 -0.821447 3 H s 8 0.209988 1 O py 10 -0.166495 2 H s 12 -0.166495 3 H s Vector 7 Occ=0.000000D+00 E= 2.170948D-01 MO Center= -1.3D-07, 1.1D-01, -4.9D-09, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.108500 2 H s 13 -1.108500 3 H s 9 -0.799727 1 O pz 5 -0.341884 1 O pz Vector 8 Occ=0.000000D+00 E= 8.028937D-01 MO Center= -1.9D-07, 1.4D-01, 3.4D-09, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.909791 2 H s 12 0.909791 3 H s 11 -0.636859 2 H s 13 -0.636859 3 H s Vector 9 Occ=0.000000D+00 E= 1.179346D+00 MO Center= 7.8D-10, -1.3D-03, -2.2D-09, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.940858 2 H s 12 -0.940858 3 H s 11 -0.638491 2 H s 13 0.638491 3 H s 5 -0.544733 1 O pz 9 -0.192687 1 O pz Vector 10 Occ=0.000000D+00 E= 1.465499D+00 MO Center= 2.4D-07, -1.5D-01, -3.6D-10, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.029733 1 O px 7 -0.964630 1 O px Vector 11 Occ=0.000000D+00 E= 1.473028D+00 MO Center= -1.2D-07, -1.9D-01, -3.5D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.030115 1 O py 8 -0.988716 1 O py Vector 12 Occ=0.000000D+00 E= 1.907067D+00 MO Center= 3.0D-07, -2.6D-01, 1.1D-10, r^2= 9.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.935687 1 O pz 5 -0.956501 1 O pz 10 -0.655719 2 H s 12 0.655719 3 H s 11 -0.425603 2 H s 13 0.425603 3 H s Vector 13 Occ=0.000000D+00 E= 2.717959D+00 MO Center= 2.6D-07, -9.5D-02, -7.0D-10, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.924466 1 O s 2 -1.631446 1 O s 11 -0.414875 2 H s 13 -0.414875 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.277767 -0.000000 -0.000000 0.057705 -0.000000 2 H -0.000000 0.137022 1.754131 0.000000 -0.028853 0.007700 3 H -0.000000 0.137022 -1.754131 0.000000 -0.028853 -0.007700 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 9 neb: final energy -75.933833559394955 neb: running bead 10 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 3.110D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223424 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1191502 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9220561442 4.59D-03 3.37D-03 413.2 2 -75.9220596533 1.53D-05 8.66D-06 413.4 Total DFT energy = -75.922059653318 One electron energy = -123.164962763371 Coulomb energy = 45.573472979444 Exchange-Corr. energy = -7.583566992766 Nuclear repulsion energy = 9.252997123375 Numeric. integr. density = 10.000000715367 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.239064D-01 MO Center= 6.5D-08, -1.2D-02, 1.9D-11, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.683939 1 O s 1 -0.231658 1 O s 2 0.221851 1 O s Vector 3 Occ=2.000000D+00 E=-5.591716D-01 MO Center= 1.5D-07, -1.9D-02, -3.3D-10, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.399132 1 O pz 9 0.326636 1 O pz 10 0.236655 2 H s 12 -0.236655 3 H s 11 0.157471 2 H s 13 -0.157471 3 H s Vector 4 Occ=2.000000D+00 E=-2.265143D-01 MO Center= 1.0D-06, -8.9D-02, 1.3D-11, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.631562 1 O py 4 0.516186 1 O py Vector 5 Occ=2.000000D+00 E=-2.258906D-01 MO Center= 5.9D-08, -5.0D-02, 1.3D-11, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.634814 1 O px 3 0.518398 1 O px Vector 6 Occ=0.000000D+00 E= 9.039739D-02 MO Center= -2.3D-07, 3.7D-02, 8.5D-10, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.174816 1 O s 11 -0.822006 2 H s 13 -0.822006 3 H s 10 -0.178937 2 H s 12 -0.178937 3 H s Vector 7 Occ=0.000000D+00 E= 2.237371D-01 MO Center= -3.2D-07, 4.1D-02, -4.4D-10, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.126447 2 H s 13 -1.126447 3 H s 9 -0.810300 1 O pz 5 -0.333590 1 O pz Vector 8 Occ=0.000000D+00 E= 7.810457D-01 MO Center= -3.5D-07, 5.1D-02, 3.9D-11, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.900286 2 H s 12 0.900286 3 H s 11 -0.650745 2 H s 13 -0.650745 3 H s Vector 9 Occ=0.000000D+00 E= 1.236738D+00 MO Center= 4.1D-09, -7.1D-04, -1.4D-10, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.911572 2 H s 12 -0.911572 3 H s 5 -0.625804 1 O pz 11 -0.622673 2 H s 13 0.622673 3 H s Vector 10 Occ=0.000000D+00 E= 1.470273D+00 MO Center= 4.7D-07, -5.0D-02, 1.3D-11, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.030733 1 O px 7 -0.963410 1 O px Vector 11 Occ=0.000000D+00 E= 1.471113D+00 MO Center= 2.9D-07, -6.4D-02, 1.6D-11, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.030831 1 O py 8 -0.966156 1 O py Vector 12 Occ=0.000000D+00 E= 2.007690D+00 MO Center= 7.8D-07, -1.0D-01, 1.7D-11, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 2.084674 1 O pz 5 -0.917986 1 O pz 10 -0.785559 2 H s 12 0.785559 3 H s 11 -0.433750 2 H s 13 0.433750 3 H s Vector 13 Occ=0.000000D+00 E= 2.723105D+00 MO Center= 2.8D-07, -3.3D-02, 7.1D-12, r^2= 8.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.928993 1 O s 2 -1.631528 1 O s 11 -0.426611 2 H s 13 -0.426611 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000001 -0.094387 0.000000 -0.000000 0.023279 -0.000000 2 H -0.000000 0.046680 1.777788 0.000000 -0.011640 0.000120 3 H -0.000000 0.046680 -1.777788 0.000000 -0.011640 -0.000120 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 10 neb: final energy -75.922059653318215 neb: running bead 11 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 3.106D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223424 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1191502 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9218885335 1.70D-03 1.25D-03 413.7 2 -75.9218890139 4.52D-06 2.45D-06 414.0 Total DFT energy = -75.921889013870 One electron energy = -123.167883920463 Coulomb energy = 45.575361807648 Exchange-Corr. energy = -7.583660550251 Nuclear repulsion energy = 9.254293649195 Numeric. integr. density = 10.000000784667 Total iterative time = 0.4s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.237644D-01 MO Center= 6.5D-08, 1.2D-02, -6.1D-11, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.683937 1 O s 1 -0.231675 1 O s 2 0.221870 1 O s Vector 3 Occ=2.000000D+00 E=-5.592803D-01 MO Center= 1.5D-07, 1.8D-02, 1.1D-10, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.399139 1 O pz 9 0.326671 1 O pz 10 0.236627 2 H s 12 -0.236627 3 H s 11 0.157357 2 H s 13 -0.157357 3 H s Vector 4 Occ=2.000000D+00 E=-2.263890D-01 MO Center= 1.0D-06, 8.5D-02, -3.8D-11, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.631924 1 O py 4 0.516387 1 O py Vector 5 Occ=2.000000D+00 E=-2.258319D-01 MO Center= 6.2D-08, 4.7D-02, -3.1D-11, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.634839 1 O px 3 0.518371 1 O px Vector 6 Occ=0.000000D+00 E= 9.042829D-02 MO Center= -2.3D-07, -3.5D-02, 1.0D-11, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.175363 1 O s 11 -0.822005 2 H s 13 -0.822005 3 H s 10 -0.179107 2 H s 12 -0.179107 3 H s Vector 7 Occ=0.000000D+00 E= 2.238281D-01 MO Center= -3.2D-07, -3.9D-02, -1.4D-10, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.126696 2 H s 13 -1.126696 3 H s 9 -0.810449 1 O pz 5 -0.333471 1 O pz Vector 8 Occ=0.000000D+00 E= 7.807565D-01 MO Center= -3.4D-07, -4.8D-02, 1.7D-10, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.900147 2 H s 12 0.900147 3 H s 11 -0.650952 2 H s 13 -0.650952 3 H s Vector 9 Occ=0.000000D+00 E= 1.237549D+00 MO Center= 4.1D-09, 6.5D-04, -6.8D-11, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.911041 2 H s 12 -0.911041 3 H s 5 -0.626979 1 O pz 11 -0.622504 2 H s 13 0.622504 3 H s Vector 10 Occ=0.000000D+00 E= 1.470338D+00 MO Center= 4.7D-07, 4.7D-02, -3.1D-11, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.030746 1 O px 7 -0.963393 1 O px Vector 11 Occ=0.000000D+00 E= 1.471090D+00 MO Center= 2.9D-07, 6.1D-02, -3.5D-11, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.030835 1 O py 8 -0.965854 1 O py Vector 12 Occ=0.000000D+00 E= 2.009363D+00 MO Center= 7.7D-07, 9.5D-02, -1.3D-11, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 2.086956 1 O pz 5 -0.917369 1 O pz 10 -0.787534 2 H s 12 0.787534 3 H s 11 -0.433911 2 H s 13 0.433911 3 H s Vector 13 Occ=0.000000D+00 E= 2.723184D+00 MO Center= 2.8D-07, 3.1D-02, -4.6D-11, r^2= 8.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.929061 1 O s 2 -1.631528 1 O s 11 -0.426775 2 H s 13 -0.426775 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000001 0.089302 -0.000000 -0.000000 -0.022085 0.000000 2 H -0.000000 -0.044245 1.778100 0.000000 0.011042 -0.000001 3 H -0.000000 -0.044245 -1.778100 0.000000 0.011042 0.000001 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 11 neb: final energy -75.921889013870100 neb: running bead 12 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.955D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223787 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1193417 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9332831496 6.70D-03 4.69D-03 414.4 2 -75.9332906253 3.48D-05 1.78D-05 414.6 Total DFT energy = -75.933290625308 One electron energy = -122.967305475515 Coulomb energy = 45.444546921393 Exchange-Corr. energy = -7.576995458467 Nuclear repulsion energy = 9.166463387281 Numeric. integr. density = 10.000001954599 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.329621D-01 MO Center= -6.1D-08, 4.2D-02, 2.5D-10, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.684523 1 O s 1 -0.230636 1 O s 2 0.220823 1 O s Vector 3 Occ=2.000000D+00 E=-5.516240D-01 MO Center= 4.9D-08, 5.5D-02, -1.9D-10, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.398886 1 O pz 9 0.325348 1 O pz 10 0.237963 2 H s 12 -0.237963 3 H s 11 0.164842 2 H s 13 -0.164842 3 H s Vector 4 Occ=2.000000D+00 E=-2.362860D-01 MO Center= 9.7D-07, 2.4D-01, 1.3D-11, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.606817 1 O py 4 0.502793 1 O py 6 0.227061 1 O s Vector 5 Occ=2.000000D+00 E=-2.300849D-01 MO Center= -5.2D-07, 1.4D-01, 5.4D-11, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.633048 1 O px 3 0.520286 1 O px Vector 6 Occ=0.000000D+00 E= 8.874618D-02 MO Center= -6.7D-08, -1.0D-01, -8.5D-10, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.137606 1 O s 11 -0.821555 2 H s 13 -0.821555 3 H s 8 -0.205611 1 O py 10 -0.167077 2 H s 12 -0.167077 3 H s Vector 7 Occ=0.000000D+00 E= 2.174358D-01 MO Center= -9.9D-08, -1.1D-01, 1.1D-09, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.109446 2 H s 13 -1.109446 3 H s 9 -0.800235 1 O pz 5 -0.341478 1 O pz Vector 8 Occ=0.000000D+00 E= 8.018117D-01 MO Center= -4.7D-07, -1.4D-01, -7.6D-10, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.909377 2 H s 12 0.909377 3 H s 11 -0.637411 2 H s 13 -0.637411 3 H s Vector 9 Occ=0.000000D+00 E= 1.182160D+00 MO Center= 6.8D-10, 1.4D-03, 4.9D-10, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.939853 2 H s 12 -0.939853 3 H s 11 -0.637511 2 H s 13 0.637511 3 H s 5 -0.548514 1 O pz 9 -0.189870 1 O pz Vector 10 Occ=0.000000D+00 E= 1.465732D+00 MO Center= 5.7D-07, 1.4D-01, 5.4D-11, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.029782 1 O px 7 -0.964571 1 O px Vector 11 Occ=0.000000D+00 E= 1.472916D+00 MO Center= -4.9D-09, 1.8D-01, 4.3D-11, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.030171 1 O py 8 -0.987591 1 O py Vector 12 Occ=0.000000D+00 E= 1.911140D+00 MO Center= 2.4D-07, 2.6D-01, -8.1D-11, r^2= 9.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.942395 1 O pz 5 -0.954874 1 O pz 10 -0.661501 2 H s 12 0.661501 3 H s 11 -0.425966 2 H s 13 0.425966 3 H s Vector 13 Occ=0.000000D+00 E= 2.718215D+00 MO Center= 1.4D-07, 9.3D-02, 1.5D-10, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.924765 1 O s 2 -1.631468 1 O s 11 -0.415481 2 H s 13 -0.415481 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 0.271550 0.000000 -0.000000 -0.056982 0.000000 2 H -0.000000 -0.134058 1.755222 0.000000 0.028491 0.007323 3 H -0.000000 -0.134058 -1.755222 0.000000 0.028491 -0.007323 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 12 neb: final energy -75.933290625308175 neb: running bead 13 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.784D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223751 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1193214 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9509887609 1.01D-02 6.61D-03 416.2 2 -75.9510037220 5.44D-05 2.51D-05 416.5 Total DFT energy = -75.951003722000 One electron energy = -122.606772350013 Coulomb energy = 45.208647298852 Exchange-Corr. energy = -7.563517174228 Nuclear repulsion energy = 9.010638503389 Numeric. integr. density = 10.000000224753 Total iterative time = 1.7s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.459620D-01 MO Center= -5.7D-08, 8.5D-02, -2.4D-09, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.686732 1 O s 1 -0.229390 1 O s 2 0.219639 1 O s Vector 3 Occ=2.000000D+00 E=-5.364451D-01 MO Center= 2.0D-08, 9.0D-02, 1.3D-09, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.399138 1 O pz 9 0.327599 1 O pz 10 0.237690 2 H s 12 -0.237690 3 H s 11 0.177518 2 H s 13 -0.177518 3 H s Vector 4 Occ=2.000000D+00 E=-2.585345D-01 MO Center= 5.8D-07, 3.6D-01, -8.0D-10, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.563802 1 O py 4 0.480820 1 O py 6 0.345337 1 O s Vector 5 Occ=2.000000D+00 E=-2.380058D-01 MO Center= -3.8D-07, 2.4D-01, -1.0D-09, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.629835 1 O px 3 0.523709 1 O px Vector 6 Occ=0.000000D+00 E= 8.691898D-02 MO Center= -9.5D-08, -1.5D-01, 8.9D-09, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.071630 1 O s 11 -0.817443 2 H s 13 -0.817443 3 H s 8 -0.321883 1 O py 4 -0.185848 1 O py Vector 7 Occ=0.000000D+00 E= 2.051694D-01 MO Center= -3.4D-08, -1.5D-01, -1.1D-08, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.077611 2 H s 13 -1.077611 3 H s 9 -0.781859 1 O pz 5 -0.354629 1 O pz Vector 8 Occ=0.000000D+00 E= 8.434988D-01 MO Center= 7.2D-09, -1.9D-01, 9.7D-09, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.922811 2 H s 12 0.922811 3 H s 11 -0.618418 2 H s 13 -0.618418 3 H s 8 0.160918 1 O py Vector 9 Occ=0.000000D+00 E= 1.089009D+00 MO Center= -1.6D-09, -5.5D-03, -6.6D-09, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.959173 2 H s 12 -0.959173 3 H s 11 -0.680343 2 H s 13 0.680343 3 H s 5 -0.427216 1 O pz 9 -0.252415 1 O pz Vector 10 Occ=0.000000D+00 E= 1.457295D+00 MO Center= 3.0D-09, 2.4D-01, -1.0D-09, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.028045 1 O px 7 -0.966672 1 O px Vector 11 Occ=0.000000D+00 E= 1.478795D+00 MO Center= 1.8D-07, 3.1D-01, -9.5D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.026381 1 O py 8 -1.030484 1 O py 6 0.161726 1 O s Vector 12 Occ=0.000000D+00 E= 1.795965D+00 MO Center= 8.1D-08, 3.6D-01, -4.2D-10, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.737538 1 O pz 5 -0.998325 1 O pz 10 -0.484898 2 H s 12 0.484898 3 H s 11 -0.419264 2 H s 13 0.419264 3 H s Vector 13 Occ=0.000000D+00 E= 2.711869D+00 MO Center= -1.8D-08, 1.5D-01, -1.6D-09, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.917019 1 O s 2 -1.630779 1 O s 11 -0.394595 2 H s 13 -0.394595 3 H s 8 -0.222262 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 0.450081 -0.000000 0.000000 -0.061815 -0.000000 2 H -0.000000 -0.220472 1.708405 -0.000000 0.030907 0.016649 3 H -0.000000 -0.220472 -1.708405 -0.000000 0.030907 -0.016649 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 13 neb: final energy -75.951003722000010 neb: running bead 14 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.521D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223732 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1193133 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9661831917 9.30D-03 5.69D-03 416.7 2 -75.9661932816 3.64D-05 1.53D-05 417.0 Total DFT energy = -75.966193281640 One electron energy = -122.222759956895 Coulomb energy = 44.955792907796 Exchange-Corr. energy = -7.547471713034 Nuclear repulsion energy = 8.848245480493 Numeric. integr. density = 9.999997873423 Total iterative time = 0.4s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.575386D-01 MO Center= 2.2D-08, 1.5D-01, -2.2D-09, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.689298 1 O s 1 -0.228373 1 O s 2 0.218686 1 O s Vector 3 Occ=2.000000D+00 E=-5.160986D-01 MO Center= -5.9D-09, 1.4D-01, 8.1D-10, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.400752 1 O pz 9 0.334899 1 O pz 10 0.234694 2 H s 12 -0.234694 3 H s 11 0.192882 2 H s 13 -0.192882 3 H s Vector 4 Occ=2.000000D+00 E=-2.885504D-01 MO Center= -1.2D-07, 4.5D-01, -1.0D-09, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.518736 1 O py 4 0.458760 1 O py 6 0.419745 1 O s Vector 5 Occ=2.000000D+00 E=-2.468383D-01 MO Center= 5.1D-08, 3.4D-01, -1.2D-09, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.626373 1 O px 3 0.527383 1 O px Vector 6 Occ=0.000000D+00 E= 8.562885D-02 MO Center= 1.9D-08, -1.8D-01, 9.1D-09, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.001124 1 O s 11 -0.808280 2 H s 13 -0.808280 3 H s 8 -0.406751 1 O py 4 -0.234127 1 O py Vector 7 Occ=0.000000D+00 E= 1.896213D-01 MO Center= 8.3D-09, -1.6D-01, -1.0D-08, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.042647 2 H s 13 -1.042647 3 H s 9 -0.758421 1 O pz 5 -0.367047 1 O pz Vector 8 Occ=0.000000D+00 E= 8.970024D-01 MO Center= -2.4D-09, -2.1D-01, 1.8D-08, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.931957 2 H s 12 0.931957 3 H s 11 -0.602488 2 H s 13 -0.602488 3 H s 4 0.196666 1 O py 8 0.166629 1 O py Vector 9 Occ=0.000000D+00 E= 9.959681D-01 MO Center= 1.7D-09, -1.8D-02, -1.5D-08, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.953844 2 H s 12 -0.953844 3 H s 11 -0.749007 2 H s 13 0.749007 3 H s 5 -0.315690 1 O pz 9 -0.251644 1 O pz Vector 10 Occ=0.000000D+00 E= 1.448067D+00 MO Center= 1.8D-09, 3.4D-01, -1.2D-09, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.026165 1 O px 7 -0.968919 1 O px Vector 11 Occ=0.000000D+00 E= 1.494045D+00 MO Center= -4.8D-08, 4.4D-01, -9.2D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.087445 1 O py 4 1.015058 1 O py 10 -0.189859 2 H s 12 -0.189859 3 H s 6 0.168786 1 O s Vector 12 Occ=0.000000D+00 E= 1.711254D+00 MO Center= -2.1D-08, 4.4D-01, -1.0D-09, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.562013 1 O pz 5 -1.022967 1 O pz 11 -0.418513 2 H s 13 0.418513 3 H s 10 -0.337250 2 H s 12 0.337250 3 H s Vector 13 Occ=0.000000D+00 E= 2.711117D+00 MO Center= 4.5D-09, 2.0D-01, -1.6D-09, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.909047 1 O s 2 -1.628534 1 O s 11 -0.368289 2 H s 13 -0.368289 3 H s 8 -0.330685 1 O py 10 -0.195104 2 H s 12 -0.195104 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -0.000000 0.639525 -0.000000 0.000000 -0.035650 -0.000000 2 H 0.000000 -0.274374 1.634913 -0.000000 0.017825 0.019899 3 H 0.000000 -0.274374 -1.634913 -0.000000 0.017825 -0.019899 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 14 neb: final energy -75.966193281639505 neb: running bead 15 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.565D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223713 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1193032 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9732727760 1.38D-02 8.71D-03 417.4 2 -75.9732898143 4.24D-05 1.86D-05 417.6 Total DFT energy = -75.973289814316 One electron energy = -122.091962589697 Coulomb energy = 44.842143433233 Exchange-Corr. energy = -7.541216247662 Nuclear repulsion energy = 8.817745589811 Numeric. integr. density = 10.000000437095 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.700620D-01 MO Center= -2.2D-08, 1.5D-01, -6.3D-10, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.687478 1 O s 1 -0.227069 1 O s 2 0.217435 1 O s Vector 3 Occ=2.000000D+00 E=-4.991379D-01 MO Center= 7.8D-09, 1.4D-01, 3.6D-10, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.404901 1 O pz 9 0.342664 1 O pz 10 0.232194 2 H s 12 -0.232194 3 H s 11 0.205991 2 H s 13 -0.205991 3 H s Vector 4 Occ=2.000000D+00 E=-3.161986D-01 MO Center= 1.3D-07, 4.7D-01, 8.1D-11, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.484669 1 O py 6 0.462072 1 O s 4 0.442463 1 O py Vector 5 Occ=2.000000D+00 E=-2.541921D-01 MO Center= -6.1D-08, 3.7D-01, -7.7D-11, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.624081 1 O px 3 0.529807 1 O px Vector 6 Occ=0.000000D+00 E= 8.692085D-02 MO Center= -2.5D-08, -2.5D-01, 3.7D-09, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.959477 1 O s 11 -0.802352 2 H s 13 -0.802352 3 H s 8 -0.457946 1 O py 4 -0.261146 1 O py Vector 7 Occ=0.000000D+00 E= 1.794240D-01 MO Center= -9.0D-09, -1.9D-01, -4.5D-09, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.035474 2 H s 13 -1.035474 3 H s 9 -0.737657 1 O pz 5 -0.372173 1 O pz Vector 8 Occ=0.000000D+00 E= 9.335392D-01 MO Center= -3.3D-09, -8.0D-02, 3.3D-08, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.943066 2 H s 12 -0.943066 3 H s 11 -0.808235 2 H s 13 0.808235 3 H s 9 -0.243785 1 O pz 5 -0.237267 1 O pz Vector 9 Occ=0.000000D+00 E= 9.524188D-01 MO Center= 1.4D-08, -2.4D-01, -3.2D-08, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.936517 2 H s 12 0.936517 3 H s 11 -0.583965 2 H s 13 -0.583965 3 H s 4 0.282411 1 O py 8 0.153298 1 O py Vector 10 Occ=0.000000D+00 E= 1.440984D+00 MO Center= 2.0D-09, 3.7D-01, -7.7D-11, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024915 1 O px 7 -0.970397 1 O px Vector 11 Occ=0.000000D+00 E= 1.516632D+00 MO Center= 5.9D-08, 5.1D-01, 3.6D-10, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.144949 1 O py 4 -0.995377 1 O py 10 0.280509 2 H s 12 0.280509 3 H s 6 -0.160670 1 O s Vector 12 Occ=0.000000D+00 E= 1.659585D+00 MO Center= 2.4D-08, 4.5D-01, -1.3D-10, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.455786 1 O pz 5 -1.032656 1 O pz 11 -0.440949 2 H s 13 0.440949 3 H s 10 -0.236096 2 H s 12 0.236096 3 H s Vector 13 Occ=0.000000D+00 E= 2.723038D+00 MO Center= -1.0D-08, 2.0D-01, -3.6D-10, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.919469 1 O s 2 -1.627275 1 O s 8 -0.437307 1 O py 11 -0.347633 2 H s 13 -0.347633 3 H s 10 -0.252812 2 H s 12 -0.252812 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 0.700797 -0.000000 -0.000000 -0.008681 -0.000000 2 H -0.000000 -0.395900 1.532212 0.000000 0.004341 0.008107 3 H -0.000000 -0.395900 -1.532212 0.000000 0.004341 -0.008107 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 15 neb: final energy -75.973289814316047 neb: running bead 16 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 3.061D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223697 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1192941 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9739602324 5.82D-04 3.64D-04 417.8 2 -75.9739602598 1.92D-05 1.13D-05 418.0 Total DFT energy = -75.973960259829 One electron energy = -122.089932232949 Coulomb energy = 44.825607070483 Exchange-Corr. energy = -7.540757125351 Nuclear repulsion energy = 8.831122027988 Numeric. integr. density = 10.000001636334 Total iterative time = 0.3s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.753172D-01 MO Center= 4.1D-09, 9.8D-02, -9.8D-10, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.685610 1 O s 1 -0.226417 1 O s 2 0.216820 1 O s Vector 3 Occ=2.000000D+00 E=-4.930880D-01 MO Center= 7.3D-08, 7.9D-02, 1.4D-09, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.406973 1 O pz 9 0.345800 1 O pz 10 0.231271 2 H s 12 -0.231271 3 H s 11 0.210960 2 H s 13 -0.210960 3 H s Vector 4 Occ=2.000000D+00 E=-3.259831D-01 MO Center= 4.3D-07, 4.2D-01, 1.4D-09, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.475208 1 O s 8 0.473355 1 O py 4 0.437113 1 O py Vector 5 Occ=2.000000D+00 E=-2.566277D-01 MO Center= 5.5D-08, 3.2D-01, 6.7D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623450 1 O px 3 0.530474 1 O px Vector 6 Occ=0.000000D+00 E= 8.725784D-02 MO Center= 2.4D-08, -3.3D-01, 6.6D-09, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.948156 1 O s 11 -0.799944 2 H s 13 -0.799944 3 H s 8 -0.472532 1 O py 4 -0.268447 1 O py Vector 7 Occ=0.000000D+00 E= 1.769149D-01 MO Center= -7.9D-08, -2.6D-01, -9.7D-09, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.039864 2 H s 13 -1.039864 3 H s 9 -0.730495 1 O pz 5 -0.372757 1 O pz Vector 8 Occ=0.000000D+00 E= 9.148476D-01 MO Center= -3.3D-08, -1.6D-01, 2.2D-08, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.938407 2 H s 12 -0.938407 3 H s 11 -0.829002 2 H s 13 0.829002 3 H s 9 -0.240739 1 O pz 5 -0.213264 1 O pz Vector 9 Occ=0.000000D+00 E= 9.730878D-01 MO Center= -1.8D-07, -3.0D-01, -2.0D-08, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.936836 2 H s 12 0.936836 3 H s 11 -0.577235 2 H s 13 -0.577235 3 H s 4 0.315760 1 O py Vector 10 Occ=0.000000D+00 E= 1.438759D+00 MO Center= 1.3D-07, 3.2D-01, 6.7D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024570 1 O px 7 -0.970803 1 O px Vector 11 Occ=0.000000D+00 E= 1.526690D+00 MO Center= 6.4D-08, 4.8D-01, 2.1D-09, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.167036 1 O py 4 -0.985519 1 O py 10 0.316099 2 H s 12 0.316099 3 H s 6 -0.156535 1 O s Vector 12 Occ=0.000000D+00 E= 1.645625D+00 MO Center= 2.1D-07, 3.9D-01, 4.6D-10, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.426053 1 O pz 5 -1.034492 1 O pz 11 -0.453715 2 H s 13 0.453715 3 H s 10 -0.204988 2 H s 12 0.204988 3 H s Vector 13 Occ=0.000000D+00 E= 2.729692D+00 MO Center= 2.8D-07, 1.4D-01, -2.8D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.926765 1 O s 2 -1.626787 1 O s 8 -0.478292 1 O py 11 -0.340347 2 H s 13 -0.340347 3 H s 10 -0.276474 2 H s 12 -0.276474 3 H s 4 0.154345 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 0.610798 0.000000 0.000000 -0.000746 -0.000000 2 H -0.000000 -0.544011 1.487877 -0.000000 0.000373 0.000760 3 H -0.000000 -0.544011 -1.487877 -0.000000 0.000373 -0.000760 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 16 neb: final energy -75.973960259829440 neb: running bead 17 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.985D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223682 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1590429 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9739655389 4.73D-04 2.92D-04 418.5 Total DFT energy = -75.973965538897 One electron energy = -122.090288995870 Coulomb energy = 44.824572046333 Exchange-Corr. energy = -7.540726465579 Nuclear repulsion energy = 8.832477876220 Numeric. integr. density = 10.000001569727 Total iterative time = 0.3s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.757515D-01 MO Center= 6.0D-08, 2.7D-02, 2.0D-09, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.685413 1 O s 1 -0.226356 1 O s 2 0.216763 1 O s Vector 3 Occ=2.000000D+00 E=-4.925844D-01 MO Center= 5.2D-08, 8.3D-03, -6.8D-10, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.407155 1 O pz 9 0.346076 1 O pz 10 0.231200 2 H s 12 -0.231200 3 H s 11 0.211356 2 H s 13 -0.211356 3 H s Vector 4 Occ=2.000000D+00 E=-3.267672D-01 MO Center= 1.8D-07, 3.4D-01, 9.8D-10, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.476203 1 O s 8 0.472507 1 O py 4 0.436684 1 O py Vector 5 Occ=2.000000D+00 E=-2.568134D-01 MO Center= 9.7D-08, 2.5D-01, 1.1D-09, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623408 1 O px 3 0.530518 1 O px Vector 6 Occ=0.000000D+00 E= 8.726215D-02 MO Center= -7.7D-08, -4.1D-01, -9.1D-09, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.947296 1 O s 11 -0.799716 2 H s 13 -0.799716 3 H s 8 -0.473635 1 O py 4 -0.268991 1 O py Vector 7 Occ=0.000000D+00 E= 1.767256D-01 MO Center= -5.6D-08, -3.3D-01, 1.0D-08, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.040357 2 H s 13 -1.040357 3 H s 9 -0.729906 1 O pz 5 -0.372776 1 O pz Vector 8 Occ=0.000000D+00 E= 9.133967D-01 MO Center= -2.4D-08, -2.3D-01, -2.5D-08, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.938002 2 H s 12 -0.938002 3 H s 11 -0.830728 2 H s 13 0.830728 3 H s 9 -0.240409 1 O pz 5 -0.211418 1 O pz Vector 9 Occ=0.000000D+00 E= 9.747243D-01 MO Center= -5.1D-08, -3.8D-01, 2.2D-08, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.936818 2 H s 12 0.936818 3 H s 11 -0.576718 2 H s 13 -0.576718 3 H s 4 0.318473 1 O py Vector 10 Occ=0.000000D+00 E= 1.438589D+00 MO Center= 1.3D-07, 2.5D-01, 1.1D-09, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024547 1 O px 7 -0.970830 1 O px Vector 11 Occ=0.000000D+00 E= 1.527561D+00 MO Center= 1.7D-07, 4.1D-01, 9.6D-11, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.168838 1 O py 4 -0.984665 1 O py 10 0.319045 2 H s 12 0.319045 3 H s 6 -0.156172 1 O s Vector 12 Occ=0.000000D+00 E= 1.644592D+00 MO Center= 1.5D-07, 3.2D-01, 1.8D-09, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.423779 1 O pz 5 -1.034609 1 O pz 11 -0.454800 2 H s 13 0.454800 3 H s 10 -0.202591 2 H s 12 0.202591 3 H s Vector 13 Occ=0.000000D+00 E= 2.730257D+00 MO Center= 6.7D-08, 6.7D-02, 1.4D-09, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.927372 1 O s 2 -1.626734 1 O s 8 -0.481659 1 O py 11 -0.339734 2 H s 13 -0.339734 3 H s 10 -0.278447 2 H s 12 -0.278447 3 H s 4 0.155433 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 0.479097 0.000000 0.000000 -0.000099 0.000000 2 H -0.000000 -0.680303 1.484158 -0.000000 0.000050 0.000104 3 H -0.000000 -0.680303 -1.484158 -0.000000 0.000050 -0.000104 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 17 neb: final energy -75.973965538896834 neb: running bead 18 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.977D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223669 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1192758 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9739654808 7.22D-04 4.46D-04 419.1 2 -75.9739655181 2.43D-05 1.64D-05 419.2 Total DFT energy = -75.973965518095 One electron energy = -122.089428064407 Coulomb energy = 44.823611022354 Exchange-Corr. energy = -7.540683557013 Nuclear repulsion energy = 8.832535080970 Numeric. integr. density = 10.000001537257 Total iterative time = 0.6s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.759187D-01 MO Center= -3.1D-08, -4.3D-02, 5.4D-10, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.685377 1 O s 1 -0.226337 1 O s 2 0.216747 1 O s Vector 3 Occ=2.000000D+00 E=-4.923459D-01 MO Center= 5.0D-08, -6.2D-02, 1.8D-10, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.407221 1 O pz 9 0.346204 1 O pz 10 0.231133 2 H s 12 -0.231133 3 H s 11 0.211581 2 H s 13 -0.211581 3 H s Vector 4 Occ=2.000000D+00 E=-3.271167D-01 MO Center= 5.3D-07, 2.7D-01, 9.5D-10, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.476696 1 O s 8 0.472045 1 O py 4 0.436488 1 O py Vector 5 Occ=2.000000D+00 E=-2.569008D-01 MO Center= -1.7D-07, 1.8D-01, 8.3D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623380 1 O px 3 0.530547 1 O px Vector 6 Occ=0.000000D+00 E= 8.724458D-02 MO Center= -1.5D-07, -4.8D-01, -1.2D-09, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.946776 1 O s 11 -0.799563 2 H s 13 -0.799563 3 H s 8 -0.474152 1 O py 4 -0.269272 1 O py Vector 7 Occ=0.000000D+00 E= 1.766208D-01 MO Center= -5.3D-08, -4.0D-01, 6.3D-10, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.040463 2 H s 13 -1.040463 3 H s 9 -0.729642 1 O pz 5 -0.372805 1 O pz Vector 8 Occ=0.000000D+00 E= 9.127648D-01 MO Center= -2.3D-08, -3.0D-01, -2.8D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.937812 2 H s 12 -0.937812 3 H s 11 -0.831539 2 H s 13 0.831539 3 H s 9 -0.240100 1 O pz 5 -0.210626 1 O pz Vector 9 Occ=0.000000D+00 E= 9.753703D-01 MO Center= -4.8D-07, -4.5D-01, 2.0D-09, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.936756 2 H s 12 0.936756 3 H s 11 -0.576571 2 H s 13 -0.576571 3 H s 4 0.319662 1 O py Vector 10 Occ=0.000000D+00 E= 1.438508D+00 MO Center= 7.1D-07, 1.8D-01, 8.3D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024532 1 O px 7 -0.970847 1 O px Vector 11 Occ=0.000000D+00 E= 1.527934D+00 MO Center= 3.9D-08, 3.4D-01, 9.8D-10, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.169595 1 O py 4 -0.984280 1 O py 10 0.320297 2 H s 12 0.320297 3 H s 6 -0.155906 1 O s Vector 12 Occ=0.000000D+00 E= 1.644151D+00 MO Center= 1.4D-07, 2.5D-01, 1.0D-09, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.422771 1 O pz 5 -1.034654 1 O pz 11 -0.455168 2 H s 13 0.455168 3 H s 10 -0.201610 2 H s 12 0.201610 3 H s Vector 13 Occ=0.000000D+00 E= 2.730451D+00 MO Center= 9.6D-08, -3.4D-03, 5.2D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.927513 1 O s 2 -1.626688 1 O s 8 -0.483076 1 O py 11 -0.339433 2 H s 13 -0.339433 3 H s 10 -0.279269 2 H s 12 -0.279269 3 H s 4 0.155910 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 0.346765 0.000000 0.000000 0.000162 -0.000000 2 H -0.000000 -0.814662 1.482653 -0.000000 -0.000081 -0.000124 3 H -0.000000 -0.814662 -1.482653 -0.000000 -0.000081 0.000124 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 18 neb: final energy -75.973965518095468 neb: running bead 19 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.962D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223646 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1192667 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9739637322 2.02D-03 1.27D-03 419.8 2 -75.9739640352 5.53D-06 3.15D-06 420.0 Total DFT energy = -75.973964035159 One electron energy = -122.088022653587 Coulomb energy = 44.822369827881 Exchange-Corr. energy = -7.540606486459 Nuclear repulsion energy = 8.832295277006 Numeric. integr. density = 10.000001500958 Total iterative time = 0.7s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.760778D-01 MO Center= -3.7D-08, -1.1D-01, 5.9D-11, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.685323 1 O s 1 -0.226315 1 O s 2 0.216726 1 O s Vector 3 Occ=2.000000D+00 E=-4.920812D-01 MO Center= 4.5D-08, -1.3D-01, 2.4D-10, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.407291 1 O pz 9 0.346341 1 O pz 10 0.231079 2 H s 12 -0.231079 3 H s 11 0.211798 2 H s 13 -0.211798 3 H s Vector 4 Occ=2.000000D+00 E=-3.274775D-01 MO Center= 5.2D-07, 2.0D-01, 5.1D-10, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.477152 1 O s 8 0.471620 1 O py 4 0.436284 1 O py Vector 5 Occ=2.000000D+00 E=-2.569844D-01 MO Center= -1.8D-07, 1.1D-01, 3.8D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623354 1 O px 3 0.530575 1 O px Vector 6 Occ=0.000000D+00 E= 8.721192D-02 MO Center= -1.4D-07, -5.5D-01, 4.7D-10, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.946218 1 O s 11 -0.799381 2 H s 13 -0.799381 3 H s 8 -0.474685 1 O py 4 -0.269561 1 O py Vector 7 Occ=0.000000D+00 E= 1.764948D-01 MO Center= -4.8D-08, -4.7D-01, -1.1D-09, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.040523 2 H s 13 -1.040523 3 H s 9 -0.729347 1 O pz 5 -0.372838 1 O pz Vector 8 Occ=0.000000D+00 E= 9.120822D-01 MO Center= -2.1D-08, -3.7D-01, 1.7D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.937592 2 H s 12 -0.937592 3 H s 11 -0.832445 2 H s 13 0.832445 3 H s 9 -0.239688 1 O pz 5 -0.209806 1 O pz Vector 9 Occ=0.000000D+00 E= 9.760120D-01 MO Center= -3.6D-07, -5.2D-01, -1.8D-09, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.936679 2 H s 12 0.936679 3 H s 11 -0.576443 2 H s 13 -0.576443 3 H s 4 0.320878 1 O py Vector 10 Occ=0.000000D+00 E= 1.438429D+00 MO Center= 5.6D-07, 1.1D-01, 3.8D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024518 1 O px 7 -0.970864 1 O px Vector 11 Occ=0.000000D+00 E= 1.528347D+00 MO Center= 7.9D-08, 2.7D-01, 6.3D-10, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.170367 1 O py 4 -0.983886 1 O py 10 0.321622 2 H s 12 0.321622 3 H s 6 -0.155592 1 O s Vector 12 Occ=0.000000D+00 E= 1.643692D+00 MO Center= 1.3D-07, 1.8D-01, 4.1D-10, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.421684 1 O pz 5 -1.034697 1 O pz 11 -0.455497 2 H s 13 0.455497 3 H s 10 -0.200599 2 H s 12 0.200599 3 H s Vector 13 Occ=0.000000D+00 E= 2.730639D+00 MO Center= 6.2D-08, -7.3D-02, 1.5D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.927593 1 O s 2 -1.626627 1 O s 8 -0.484549 1 O py 11 -0.339092 2 H s 13 -0.339092 3 H s 10 -0.280125 2 H s 12 -0.280125 3 H s 4 0.156421 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 0.215340 0.000000 0.000000 0.000519 -0.000000 2 H -0.000000 -0.948272 1.481106 -0.000000 -0.000259 -0.000352 3 H -0.000000 -0.948272 -1.481106 -0.000000 -0.000259 0.000352 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 19 neb: final energy -75.973964035158943 neb: sum0,sum0_old= 3.5308309838250702E-004 5.8880119529424683E-004 1 T 0.25000000000000000 neb: Path Energy # 12 ---------------------------- neb: 1 -75.970000166349976 neb: 2 -75.973963869660480 neb: 3 -75.973965369676677 neb: 4 -75.973965654143683 neb: 5 -75.973961517580236 neb: 6 -75.973654521751556 neb: 7 -75.967012396329991 neb: 8 -75.951833192070609 neb: 9 -75.933833559394955 neb: 10 -75.922059653318215 neb: 11 -75.921889013870100 neb: 12 -75.933290625308175 neb: 13 -75.951003722000010 neb: 14 -75.966193281639505 neb: 15 -75.973289814316047 neb: 16 -75.973960259829440 neb: 17 -75.973965538896834 neb: 18 -75.973965518095468 neb: 19 -75.973964035158943 neb: 20 -75.970000163960066 XYZ FILE for bead_list:bead_list ------------------------------------------ 3 energy= -75.970000166349976 O 0.000000 -0.022939 0.000000 H 0.000000 0.550469 0.754065 H 0.000000 0.550469 -0.754065 3 energy= -75.973963869660480 O 0.000000 -0.113496 0.000000 H -0.000000 0.502420 0.783775 H -0.000000 0.502420 -0.783775 3 energy= -75.973965369676677 O 0.000000 -0.182631 0.000000 H -0.000000 0.432163 0.784447 H -0.000000 0.432163 -0.784447 3 energy= -75.973965654143683 O 0.000000 -0.252362 0.000000 H -0.000000 0.361390 0.785212 H -0.000000 0.361390 -0.785212 3 energy= -75.973961517580236 O 0.000000 -0.322122 0.000000 H -0.000000 0.289437 0.787103 H -0.000000 0.289437 -0.787103 3 energy= -75.973654521751556 O -0.000002 -0.380052 0.000000 H 0.000001 0.212280 0.803007 H 0.000001 0.212280 -0.803007 3 energy= -75.967012396329991 O 0.000000 -0.343087 0.000000 H -0.000000 0.148877 0.861471 H -0.000000 0.148877 -0.861471 3 energy= -75.951833192070609 O 0.000000 -0.242498 0.000000 H -0.000000 0.118661 0.902553 H -0.000000 0.118661 -0.902553 3 energy= -75.933833559394955 O 0.000000 -0.146988 -0.000000 H -0.000000 0.072509 0.928246 H -0.000000 0.072509 -0.928246 3 energy= -75.922059653318215 O 0.000000 -0.049948 0.000000 H -0.000000 0.024702 0.940764 H -0.000000 0.024702 -0.940764 3 energy= -75.921889013870100 O 0.000000 0.047257 -0.000000 H -0.000000 -0.023413 0.940930 H -0.000000 -0.023413 -0.940930 3 energy= -75.933290625308175 O 0.000000 0.143698 0.000000 H -0.000000 -0.070940 0.928823 H -0.000000 -0.070940 -0.928823 3 energy= -75.951003722000010 O 0.000000 0.238172 -0.000000 H -0.000000 -0.116669 0.904049 H -0.000000 -0.116669 -0.904049 3 energy= -75.966193281639505 O -0.000000 0.338422 -0.000000 H 0.000000 -0.145193 0.865158 H 0.000000 -0.145193 -0.865158 3 energy= -75.973289814316047 O 0.000000 0.370846 -0.000000 H -0.000000 -0.209501 0.810811 H -0.000000 -0.209501 -0.810811 3 energy= -75.973960259829440 O 0.000000 0.323220 0.000000 H -0.000000 -0.287878 0.787350 H -0.000000 -0.287878 -0.787350 3 energy= -75.973965538896834 O 0.000000 0.253527 0.000000 H -0.000000 -0.360001 0.785382 H -0.000000 -0.360001 -0.785382 3 energy= -75.973965518095468 O 0.000000 0.183500 0.000000 H -0.000000 -0.431101 0.784586 H -0.000000 -0.431101 -0.784586 3 energy= -75.973964035158943 O 0.000000 0.113953 0.000000 H -0.000000 -0.501804 0.783767 H -0.000000 -0.501804 -0.783767 3 energy= -75.970000163960066 O 0.000000 0.022939 0.000000 H 0.000000 -0.550469 0.754065 H 0.000000 -0.550469 -0.754065 neb: imax,Gmax= 47 7.7088100912245123E-003 NEB Method algorithm = 0 maxiter = 30 nbeads = 20 nhist = 5 natoms = 3 stepsize = 0.250E+00 trust = 0.100E+00 kbeads = 0.100E+01 Gmax tolerance = 0.450E-02 Grms tolerance = 0.300E-02 Xmax tolerance = 0.540E-02 Xrms tolerance = 0.360E-02 Step Intrinsic E Mid-Point E Minimum E Maximum E Gmax Grms Xrms Xmax Walltime ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- -------- @neb 12 -75.961060 -75.922060 -75.973966 -75.921889 0.07709 0.00104 0.00365 0.30944 10863.8 ok ok neb: iteration # 13 3 neb: using fixed point neb: ||,= 1.1125083304689427E-002 4.1400965151528087E-003 neb: running internal beads neb: running bead 2 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.999D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223625 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1192566 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9739650753 1.61D-03 1.01D-03 420.7 2 -75.9739652636 4.23D-06 2.42D-06 421.0 Total DFT energy = -75.973965263648 One electron energy = -122.083407641054 Coulomb energy = 44.820555264764 Exchange-Corr. energy = -7.540414590986 Nuclear repulsion energy = 8.829301703628 Numeric. integr. density = 10.000001529716 Total iterative time = 0.6s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.757992D-01 MO Center= -2.0D-08, 1.1D-01, 6.2D-10, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.685470 1 O s 1 -0.226348 1 O s 2 0.216758 1 O s Vector 3 Occ=2.000000D+00 E=-4.921792D-01 MO Center= 5.8D-08, 1.3D-01, 2.8D-11, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.407188 1 O pz 9 0.346285 1 O pz 10 0.231058 2 H s 12 -0.231058 3 H s 11 0.211701 2 H s 13 -0.211701 3 H s Vector 4 Occ=2.000000D+00 E=-3.271784D-01 MO Center= 4.2D-07, -2.0D-01, 9.5D-10, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 -0.476708 1 O s 8 0.471937 1 O py 4 0.436422 1 O py Vector 5 Occ=2.000000D+00 E=-2.569012D-01 MO Center= -1.2D-08, -1.1D-01, 7.5D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623362 1 O px 3 0.530566 1 O px Vector 6 Occ=0.000000D+00 E= 8.711336D-02 MO Center= 1.1D-09, 5.5D-01, -7.5D-09, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.946137 1 O s 11 -0.799264 2 H s 13 -0.799264 3 H s 8 0.474339 1 O py 4 0.269450 1 O py Vector 7 Occ=0.000000D+00 E= 1.764453D-01 MO Center= -6.2D-08, 4.7D-01, 6.7D-09, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.039847 2 H s 13 -1.039847 3 H s 9 -0.729486 1 O pz 5 -0.372889 1 O pz Vector 8 Occ=0.000000D+00 E= 9.125318D-01 MO Center= -2.7D-08, 3.7D-01, -3.2D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.937644 2 H s 12 -0.937644 3 H s 11 -0.832124 2 H s 13 0.832124 3 H s 9 -0.239102 1 O pz 5 -0.210546 1 O pz Vector 9 Occ=0.000000D+00 E= 9.751063D-01 MO Center= -2.8D-07, 5.2D-01, 2.4D-09, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.936526 2 H s 12 0.936526 3 H s 11 -0.576919 2 H s 13 -0.576919 3 H s 4 -0.319750 1 O py Vector 10 Occ=0.000000D+00 E= 1.438492D+00 MO Center= 2.8D-07, -1.1D-01, 7.5D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024523 1 O px 7 -0.970859 1 O px Vector 11 Occ=0.000000D+00 E= 1.528069D+00 MO Center= 7.7D-09, -2.7D-01, 1.5D-09, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.169531 1 O py 4 -0.984236 1 O py 10 -0.320460 2 H s 12 -0.320460 3 H s 6 0.155361 1 O s Vector 12 Occ=0.000000D+00 E= 1.644095D+00 MO Center= 1.7D-07, -1.8D-01, 2.7D-10, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.422354 1 O pz 5 -1.034631 1 O pz 11 -0.454605 2 H s 13 0.454605 3 H s 10 -0.201695 2 H s 12 0.201695 3 H s Vector 13 Occ=0.000000D+00 E= 2.730235D+00 MO Center= 2.4D-07, 7.4D-02, 7.5D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.926813 1 O s 2 -1.626550 1 O s 8 0.483089 1 O py 11 -0.339153 2 H s 13 -0.339153 3 H s 10 -0.279250 2 H s 12 -0.279250 3 H s 4 -0.156056 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.214181 0.000000 0.000000 -0.000525 0.000000 2 H -0.000000 0.948006 1.482950 -0.000000 0.000263 0.000088 3 H -0.000000 0.948006 -1.482950 -0.000000 0.000263 -0.000088 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 2 neb: final energy -75.973965263648125 neb: running bead 3 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 3.009D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223610 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1192475 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9739656107 7.02D-04 4.48D-04 421.4 2 -75.9739656528 2.12D-05 1.11D-05 421.5 Total DFT energy = -75.973965652772 One electron energy = -122.088991119261 Coulomb energy = 44.823530456468 Exchange-Corr. energy = -7.540668428351 Nuclear repulsion energy = 8.832163438372 Numeric. integr. density = 10.000001542895 Total iterative time = 0.4s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.758606D-01 MO Center= -1.8D-08, 4.3D-02, 4.0D-10, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.685404 1 O s 1 -0.226345 1 O s 2 0.216754 1 O s Vector 3 Occ=2.000000D+00 E=-4.923921D-01 MO Center= 6.1D-08, 6.2D-02, 3.1D-10, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.407199 1 O pz 9 0.346178 1 O pz 10 0.231139 2 H s 12 -0.231139 3 H s 11 0.211539 2 H s 13 -0.211539 3 H s Vector 4 Occ=2.000000D+00 E=-3.270305D-01 MO Center= 4.3D-07, -2.7D-01, 1.0D-09, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 -0.476579 1 O s 8 0.472141 1 O py 4 0.436532 1 O py Vector 5 Occ=2.000000D+00 E=-2.568786D-01 MO Center= -8.0D-10, -1.8D-01, 8.4D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623384 1 O px 3 0.530543 1 O px Vector 6 Occ=0.000000D+00 E= 8.723570D-02 MO Center= 8.7D-09, 4.8D-01, -3.9D-10, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.946835 1 O s 11 -0.799570 2 H s 13 -0.799570 3 H s 8 0.474039 1 O py 4 0.269221 1 O py Vector 7 Occ=0.000000D+00 E= 1.766304D-01 MO Center= -6.5D-08, 4.0D-01, -4.4D-10, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.040365 2 H s 13 -1.040365 3 H s 9 -0.729697 1 O pz 5 -0.372808 1 O pz Vector 8 Occ=0.000000D+00 E= 9.129124D-01 MO Center= -2.8D-08, 3.0D-01, -5.1D-10, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.937846 2 H s 12 -0.937846 3 H s 11 -0.831382 2 H s 13 0.831382 3 H s 9 -0.240073 1 O pz 5 -0.210830 1 O pz Vector 9 Occ=0.000000D+00 E= 9.751674D-01 MO Center= -3.0D-07, 4.5D-01, -1.3D-10, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.936745 2 H s 12 0.936745 3 H s 11 -0.576651 2 H s 13 -0.576651 3 H s 4 -0.319356 1 O py Vector 10 Occ=0.000000D+00 E= 1.438527D+00 MO Center= 3.0D-07, -1.8D-01, 8.4D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024534 1 O px 7 -0.970845 1 O px Vector 11 Occ=0.000000D+00 E= 1.527845D+00 MO Center= -3.5D-09, -3.4D-01, 1.1D-09, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.169384 1 O py 4 -0.984377 1 O py 10 -0.319973 2 H s 12 -0.319973 3 H s 6 0.155914 1 O s Vector 12 Occ=0.000000D+00 E= 1.644264D+00 MO Center= 1.8D-07, -2.5D-01, 1.0D-09, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.422999 1 O pz 5 -1.034640 1 O pz 11 -0.455006 2 H s 13 0.455006 3 H s 10 -0.201886 2 H s 12 0.201886 3 H s Vector 13 Occ=0.000000D+00 E= 2.730373D+00 MO Center= 2.6D-07, 3.3D-03, 4.6D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.927398 1 O s 2 -1.626685 1 O s 8 0.482693 1 O py 11 -0.339485 2 H s 13 -0.339485 3 H s 10 -0.279043 2 H s 12 -0.279043 3 H s 4 -0.155796 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.346824 0.000000 0.000000 -0.000118 -0.000000 2 H -0.000000 0.814135 1.483096 -0.000000 0.000059 -0.000036 3 H -0.000000 0.814135 -1.483096 -0.000000 0.000059 0.000036 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 3 neb: final energy -75.973965652771739 neb: running bead 4 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.875D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223593 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1192383 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9739656863 7.90D-05 3.83D-05 421.9 Total DFT energy = -75.973965686331 One electron energy = -122.090314117153 Coulomb energy = 44.824448744092 Exchange-Corr. energy = -7.540739596849 Nuclear repulsion energy = 8.832639283579 Numeric. integr. density = 10.000001556420 Total iterative time = 0.2s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.758070D-01 MO Center= 2.8D-08, -2.8D-02, 6.1D-10, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.685411 1 O s 1 -0.226351 1 O s 2 0.216761 1 O s Vector 3 Occ=2.000000D+00 E=-4.925073D-01 MO Center= 3.1D-08, -9.0D-03, 2.6D-10, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.407179 1 O pz 9 0.346105 1 O pz 10 0.231180 2 H s 12 -0.231180 3 H s 11 0.211437 2 H s 13 -0.211437 3 H s Vector 4 Occ=2.000000D+00 E=-3.268795D-01 MO Center= 1.1D-07, -3.5D-01, 1.1D-09, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 -0.476390 1 O s 8 0.472322 1 O py 4 0.436625 1 O py Vector 5 Occ=2.000000D+00 E=-2.568405D-01 MO Center= 7.3D-08, -2.5D-01, 9.7D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623395 1 O px 3 0.530531 1 O px Vector 6 Occ=0.000000D+00 E= 8.726668D-02 MO Center= -4.5D-08, 4.1D-01, -1.2D-09, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.947134 1 O s 11 -0.799679 2 H s 13 -0.799679 3 H s 8 0.473805 1 O py 4 0.269080 1 O py Vector 7 Occ=0.000000D+00 E= 1.767031D-01 MO Center= -3.3D-08, 3.3D-01, 5.6D-10, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.040418 2 H s 13 -1.040418 3 H s 9 -0.729830 1 O pz 5 -0.372784 1 O pz Vector 8 Occ=0.000000D+00 E= 9.132056D-01 MO Center= -1.4D-08, 2.3D-01, -2.9D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.937948 2 H s 12 -0.937948 3 H s 11 -0.830965 2 H s 13 0.830965 3 H s 9 -0.240356 1 O pz 5 -0.211157 1 O pz Vector 9 Occ=0.000000D+00 E= 9.749566D-01 MO Center= -4.6D-08, 3.8D-01, 2.0D-09, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.936802 2 H s 12 0.936802 3 H s 11 -0.576657 2 H s 13 -0.576657 3 H s 4 -0.318878 1 O py Vector 10 Occ=0.000000D+00 E= 1.438566D+00 MO Center= 8.2D-08, -2.5D-01, 9.7D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024541 1 O px 7 -0.970837 1 O px Vector 11 Occ=0.000000D+00 E= 1.527677D+00 MO Center= 9.6D-08, -4.1D-01, 1.2D-09, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.169096 1 O py 4 -0.984532 1 O py 10 -0.319445 2 H s 12 -0.319445 3 H s 6 0.156097 1 O s Vector 12 Occ=0.000000D+00 E= 1.644453D+00 MO Center= 8.9D-08, -3.2D-01, 1.2D-09, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.423465 1 O pz 5 -1.034625 1 O pz 11 -0.454946 2 H s 13 0.454946 3 H s 10 -0.202261 2 H s 12 0.202261 3 H s Vector 13 Occ=0.000000D+00 E= 2.730334D+00 MO Center= 4.6D-08, -6.8D-02, 6.0D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.927449 1 O s 2 -1.626725 1 O s 8 0.482129 1 O py 11 -0.339648 2 H s 13 -0.339648 3 H s 10 -0.278717 2 H s 12 -0.278717 3 H s 4 -0.155583 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.480729 0.000000 -0.000000 0.000043 -0.000000 2 H -0.000000 0.679304 1.483651 0.000000 -0.000022 0.000032 3 H -0.000000 0.679304 -1.483651 0.000000 -0.000022 -0.000032 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 4 neb: final energy -75.973965686330800 neb: running bead 5 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 3.041D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223580 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1192302 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9739621394 5.24D-04 3.25D-04 422.1 2 -75.9739621617 1.66D-05 9.32D-06 422.3 Total DFT energy = -75.973962161705 One electron energy = -122.088702752649 Coulomb energy = 44.824698877005 Exchange-Corr. energy = -7.540693928547 Nuclear repulsion energy = 8.830735642486 Numeric. integr. density = 10.000001619558 Total iterative time = 0.3s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.753924D-01 MO Center= -3.0D-10, -9.9D-02, 5.5D-10, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.685590 1 O s 1 -0.226406 1 O s 2 0.216811 1 O s Vector 3 Occ=2.000000D+00 E=-4.929360D-01 MO Center= 6.9D-08, -8.1D-02, 1.8D-10, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.407006 1 O pz 9 0.345881 1 O pz 10 0.231234 2 H s 12 -0.231234 3 H s 11 0.211083 2 H s 13 -0.211083 3 H s Vector 4 Occ=2.000000D+00 E=-3.261793D-01 MO Center= 4.2D-07, -4.2D-01, 9.4D-10, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 -0.475453 1 O s 8 0.473122 1 O py 4 0.436999 1 O py Vector 5 Occ=2.000000D+00 E=-2.566723D-01 MO Center= 3.8D-08, -3.3D-01, 8.5D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623435 1 O px 3 0.530490 1 O px Vector 6 Occ=0.000000D+00 E= 8.723126D-02 MO Center= 2.0D-08, 3.3D-01, -4.2D-10, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.947811 1 O s 11 -0.799826 2 H s 13 -0.799826 3 H s 8 0.472832 1 O py 4 0.268616 1 O py Vector 7 Occ=0.000000D+00 E= 1.768336D-01 MO Center= -7.4D-08, 2.6D-01, -9.5D-11, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.039842 2 H s 13 -1.039842 3 H s 9 -0.730327 1 O pz 5 -0.372781 1 O pz Vector 8 Occ=0.000000D+00 E= 9.144622D-01 MO Center= -3.2D-08, 1.6D-01, -2.7D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.938278 2 H s 12 -0.938278 3 H s 11 -0.829524 2 H s 13 0.829524 3 H s 9 -0.240448 1 O pz 5 -0.212817 1 O pz Vector 9 Occ=0.000000D+00 E= 9.734110D-01 MO Center= -2.0D-07, 3.0D-01, 1.9D-09, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.936781 2 H s 12 0.936781 3 H s 11 -0.577192 2 H s 13 -0.577192 3 H s 4 -0.316412 1 O py Vector 10 Occ=0.000000D+00 E= 1.438715D+00 MO Center= 1.6D-07, -3.3D-01, 8.5D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024562 1 O px 7 -0.970812 1 O px Vector 11 Occ=0.000000D+00 E= 1.526917D+00 MO Center= 5.0D-08, -4.8D-01, 8.7D-10, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.167441 1 O py 4 -0.985310 1 O py 10 -0.316813 2 H s 12 -0.316813 3 H s 6 0.156332 1 O s Vector 12 Occ=0.000000D+00 E= 1.645373D+00 MO Center= 2.0D-07, -3.9D-01, 1.2D-09, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.425437 1 O pz 5 -1.034514 1 O pz 11 -0.453844 2 H s 13 0.453844 3 H s 10 -0.204451 2 H s 12 0.204451 3 H s Vector 13 Occ=0.000000D+00 E= 2.729774D+00 MO Center= 2.7D-07, -1.4D-01, 5.2D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.926755 1 O s 2 -1.626745 1 O s 8 0.479072 1 O py 11 -0.340146 2 H s 13 -0.340146 3 H s 10 -0.276925 2 H s 12 -0.276925 3 H s 4 -0.154628 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.614691 0.000000 0.000000 0.000529 -0.000000 2 H -0.000000 0.541342 1.487086 -0.000000 -0.000265 0.000657 3 H -0.000000 0.541342 -1.487086 -0.000000 -0.000265 -0.000657 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 5 neb: final energy -75.973962161704748 neb: running bead 6 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 3.546D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223561 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1192181 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9738583354 1.64D-02 1.04D-02 422.6 2 -75.9738815216 4.89D-05 2.27D-05 422.9 Total DFT energy = -75.973881521598 One electron energy = -122.078088589746 Coulomb energy = 44.823926593788 Exchange-Corr. energy = -7.540339027001 Nuclear repulsion energy = 8.820619501361 Numeric. integr. density = 10.000001104397 Total iterative time = 0.4s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.735729D-01 MO Center= -1.5D-06, -1.7D-01, 4.7D-10, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.686373 1 O s 1 -0.226633 1 O s 2 0.217022 1 O s Vector 3 Occ=2.000000D+00 E=-4.945393D-01 MO Center= -1.3D-06, -1.5D-01, 7.1D-11, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.406290 1 O pz 9 0.345025 1 O pz 10 0.231407 2 H s 12 -0.231407 3 H s 11 0.209722 2 H s 13 -0.209722 3 H s Vector 4 Occ=2.000000D+00 E=-3.233052D-01 MO Center= -4.2D-06, -4.9D-01, 6.8D-10, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.476372 1 O py 6 -0.471536 1 O s 4 0.438511 1 O py Vector 5 Occ=2.000000D+00 E=-2.559454D-01 MO Center= -3.2D-06, -3.9D-01, 6.3D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623593 1 O px 3 0.530323 1 O px Vector 6 Occ=0.000000D+00 E= 8.695965D-02 MO Center= 2.0D-06, 2.6D-01, -1.1D-09, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.950149 1 O s 11 -0.800162 2 H s 13 -0.800162 3 H s 8 0.468857 1 O py 4 0.266765 1 O py Vector 7 Occ=0.000000D+00 E= 1.772679D-01 MO Center= 1.4D-06, 1.8D-01, 7.9D-10, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.037160 2 H s 13 -1.037160 3 H s 9 -0.732263 1 O pz 5 -0.372800 1 O pz Vector 8 Occ=0.000000D+00 E= 9.195653D-01 MO Center= 6.0D-07, 8.1D-02, -4.1D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.939470 2 H s 12 -0.939470 3 H s 11 -0.824069 2 H s 13 0.824069 3 H s 9 -0.239926 1 O pz 5 -0.219749 1 O pz Vector 9 Occ=0.000000D+00 E= 9.667802D-01 MO Center= 1.8D-06, 2.3D-01, 3.4D-09, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.936450 2 H s 12 0.936450 3 H s 11 -0.579729 2 H s 13 -0.579729 3 H s 4 -0.306320 1 O py Vector 10 Occ=0.000000D+00 E= 1.439348D+00 MO Center= -3.4D-06, -3.9D-01, 6.3D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024648 1 O px 7 -0.970711 1 O px Vector 11 Occ=0.000000D+00 E= 1.523949D+00 MO Center= -4.5D-06, -5.5D-01, 6.7D-10, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.160579 1 O py 4 -0.988412 1 O py 10 -0.306119 2 H s 12 -0.306119 3 H s 6 0.156851 1 O s Vector 12 Occ=0.000000D+00 E= 1.649288D+00 MO Center= -3.9D-06, -4.6D-01, 8.0D-10, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.433415 1 O pz 5 -1.034000 1 O pz 11 -0.448890 2 H s 13 0.448890 3 H s 10 -0.213730 2 H s 12 0.213730 3 H s Vector 13 Occ=0.000000D+00 E= 2.727336D+00 MO Center= -1.8D-06, -2.1D-01, 4.2D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.923354 1 O s 2 -1.626706 1 O s 8 0.466500 1 O py 11 -0.341960 2 H s 13 -0.341960 3 H s 10 -0.269559 2 H s 12 -0.269559 3 H s 4 -0.150768 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -0.000006 -0.743289 0.000000 -0.000000 0.002260 -0.000000 2 H 0.000003 0.396619 1.501408 0.000000 -0.001130 0.003380 3 H 0.000003 0.396619 -1.501408 0.000000 -0.001130 -0.003380 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 6 neb: final energy -75.973881521597860 neb: running bead 7 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.971D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223536 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1192090 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9678499045 1.27D-02 7.69D-03 423.3 2 -75.9678681454 5.13D-05 1.98D-05 423.5 Total DFT energy = -75.967868145414 One electron energy = -122.183087596466 Coulomb energy = 44.927317517537 Exchange-Corr. energy = -7.545707800146 Nuclear repulsion energy = 8.833609733660 Numeric. integr. density = 9.999997355800 Total iterative time = 0.4s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.593844D-01 MO Center= -3.6D-08, -1.6D-01, 7.9D-10, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.689365 1 O s 1 -0.228202 1 O s 2 0.218523 1 O s Vector 3 Occ=2.000000D+00 E=-5.130949D-01 MO Center= 5.0D-08, -1.4D-01, -3.6D-10, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.401249 1 O pz 9 0.336171 1 O pz 10 0.234215 2 H s 12 -0.234215 3 H s 11 0.195148 2 H s 13 -0.195148 3 H s Vector 4 Occ=2.000000D+00 E=-2.932411D-01 MO Center= 6.3D-07, -4.6D-01, 5.0D-10, r^2= 6.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.512584 1 O py 4 0.455792 1 O py 6 -0.427880 1 O s Vector 5 Occ=2.000000D+00 E=-2.481270D-01 MO Center= -2.3D-07, -3.5D-01, 5.0D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.625921 1 O px 3 0.527862 1 O px Vector 6 Occ=0.000000D+00 E= 8.569803D-02 MO Center= -1.2D-07, 1.9D-01, -3.1D-09, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.992450 1 O s 11 -0.807058 2 H s 13 -0.807058 3 H s 8 0.416765 1 O py 4 0.239626 1 O py Vector 7 Occ=0.000000D+00 E= 1.875086D-01 MO Center= -6.7D-08, 1.6D-01, 3.6D-09, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.039246 2 H s 13 -1.039246 3 H s 9 -0.754799 1 O pz 5 -0.368358 1 O pz Vector 8 Occ=0.000000D+00 E= 9.057690D-01 MO Center= -4.6D-07, 2.1D-01, -7.8D-09, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.932905 2 H s 12 0.932905 3 H s 11 -0.599771 2 H s 13 -0.599771 3 H s 4 -0.210277 1 O py 8 -0.165034 1 O py Vector 9 Occ=0.000000D+00 E= 9.841168D-01 MO Center= -1.5D-08, 2.4D-02, 6.6D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.952177 2 H s 12 -0.952177 3 H s 11 -0.759524 2 H s 13 0.759524 3 H s 5 -0.301220 1 O pz 9 -0.249719 1 O pz Vector 10 Occ=0.000000D+00 E= 1.446777D+00 MO Center= 6.4D-07, -3.5D-01, 5.0D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.025918 1 O px 7 -0.969211 1 O px Vector 11 Occ=0.000000D+00 E= 1.497288D+00 MO Center= 3.8D-08, -4.6D-01, 4.0D-10, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.096676 1 O py 4 1.012463 1 O py 10 0.204229 2 H s 12 0.204229 3 H s 6 -0.167775 1 O s Vector 12 Occ=0.000000D+00 E= 1.701156D+00 MO Center= 1.7D-07, -4.5D-01, 4.9D-10, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.541044 1 O pz 5 -1.025176 1 O pz 11 -0.420430 2 H s 13 0.420430 3 H s 10 -0.318650 2 H s 12 0.318650 3 H s Vector 13 Occ=0.000000D+00 E= 2.712180D+00 MO Center= 1.1D-07, -2.1D-01, 6.0D-10, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.909273 1 O s 2 -1.628225 1 O s 11 -0.364543 2 H s 13 -0.364543 3 H s 8 0.347836 1 O py 10 -0.203934 2 H s 12 -0.203934 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.661745 0.000000 0.000000 0.030737 0.000000 2 H -0.000000 0.285433 1.620289 -0.000000 -0.015369 0.019003 3 H -0.000000 0.285433 -1.620289 -0.000000 -0.015369 -0.019003 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 7 neb: final energy -75.967868145414201 neb: running bead 8 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.891D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223523 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1192009 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9529162789 1.19D-02 7.67D-03 424.8 2 -75.9529367176 6.64D-05 3.01D-05 425.9 Total DFT energy = -75.952936717629 One electron energy = -122.564745615986 Coulomb energy = 45.180802230004 Exchange-Corr. energy = -7.561846300697 Nuclear repulsion energy = 8.992852969050 Numeric. integr. density = 10.000000628186 Total iterative time = 2.3s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.473757D-01 MO Center= -8.2D-08, -8.9D-02, -4.9D-10, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.687020 1 O s 1 -0.229267 1 O s 2 0.219526 1 O s Vector 3 Occ=2.000000D+00 E=-5.344537D-01 MO Center= 3.0D-08, -9.3D-02, 3.6D-10, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.399253 1 O pz 9 0.328159 1 O pz 10 0.237501 2 H s 12 -0.237501 3 H s 11 0.179071 2 H s 13 -0.179071 3 H s Vector 4 Occ=2.000000D+00 E=-2.615960D-01 MO Center= 8.3D-07, -3.7D-01, 1.1D-11, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.558727 1 O py 4 0.478305 1 O py 6 -0.355486 1 O s Vector 5 Occ=2.000000D+00 E=-2.389924D-01 MO Center= -5.2D-07, -2.5D-01, -1.1D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.629449 1 O px 3 0.524120 1 O px Vector 6 Occ=0.000000D+00 E= 8.681320D-02 MO Center= -1.4D-07, 1.6D-01, 1.8D-09, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.063899 1 O s 11 -0.816775 2 H s 13 -0.816775 3 H s 8 0.332680 1 O py 4 0.192016 1 O py Vector 7 Occ=0.000000D+00 E= 2.035975D-01 MO Center= -5.2D-08, 1.6D-01, -2.4D-09, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.073808 2 H s 13 -1.073808 3 H s 9 -0.779504 1 O pz 5 -0.356101 1 O pz Vector 8 Occ=0.000000D+00 E= 8.490543D-01 MO Center= -8.1D-09, 2.0D-01, 2.1D-09, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.924211 2 H s 12 0.924211 3 H s 11 -0.616310 2 H s 13 -0.616310 3 H s 8 -0.163767 1 O py Vector 9 Occ=0.000000D+00 E= 1.078326D+00 MO Center= -3.0D-09, 8.5D-03, -1.5D-09, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.959687 2 H s 12 -0.959687 3 H s 11 -0.686751 2 H s 13 0.686751 3 H s 5 -0.413919 1 O pz 9 -0.255519 1 O pz Vector 10 Occ=0.000000D+00 E= 1.456261D+00 MO Center= 3.3D-08, -2.5D-01, -1.1D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.027835 1 O px 7 -0.966924 1 O px Vector 11 Occ=0.000000D+00 E= 1.479898D+00 MO Center= 2.5D-07, -3.2D-01, -5.7D-11, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.036222 1 O py 4 1.025596 1 O py 6 -0.164308 1 O s Vector 12 Occ=0.000000D+00 E= 1.784976D+00 MO Center= 1.2D-07, -3.7D-01, 6.9D-11, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.716099 1 O pz 5 -1.002021 1 O pz 10 -0.466572 2 H s 12 0.466572 3 H s 11 -0.418986 2 H s 13 0.418986 3 H s Vector 13 Occ=0.000000D+00 E= 2.711461D+00 MO Center= -1.9D-08, -1.5D-01, -2.9D-10, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.916262 1 O s 2 -1.630657 1 O s 11 -0.391976 2 H s 13 -0.391976 3 H s 8 0.233702 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.466529 -0.000000 0.000000 0.060241 -0.000000 2 H -0.000000 0.231855 1.701544 -0.000000 -0.030121 0.017347 3 H -0.000000 0.231855 -1.701544 -0.000000 -0.030121 -0.017347 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 8 neb: final energy -75.952936717628944 neb: running bead 9 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 3.104D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223399 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1191330 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9344917389 8.54D-03 5.98D-03 426.6 2 -75.9345039392 4.88D-05 2.32D-05 426.9 Total DFT energy = -75.934503939177 One electron energy = -122.944362857752 Coulomb energy = 45.429596378227 Exchange-Corr. energy = -7.576188093199 Nuclear repulsion energy = 9.156450633547 Numeric. integr. density = 10.000001852134 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.338905D-01 MO Center= 3.7D-08, -4.4D-02, 2.8D-10, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.684630 1 O s 1 -0.230538 1 O s 2 0.220727 1 O s Vector 3 Occ=2.000000D+00 E=-5.507269D-01 MO Center= 1.0D-07, -5.7D-02, -5.4D-10, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.398872 1 O pz 9 0.325339 1 O pz 10 0.238033 2 H s 12 -0.238033 3 H s 11 0.165655 2 H s 13 -0.165655 3 H s Vector 4 Occ=2.000000D+00 E=-2.375262D-01 MO Center= 8.1D-07, -2.5D-01, 4.8D-11, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.604035 1 O py 4 0.501328 1 O py 6 -0.237351 1 O s Vector 5 Occ=2.000000D+00 E=-2.305742D-01 MO Center= -1.9D-08, -1.5D-01, 1.2D-10, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.632845 1 O px 3 0.520502 1 O px Vector 6 Occ=0.000000D+00 E= 8.858381D-02 MO Center= -8.5D-08, 1.1D-01, 3.1D-10, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.133365 1 O s 11 -0.821398 2 H s 13 -0.821398 3 H s 8 0.215261 1 O py 10 -0.165734 2 H s 12 -0.165734 3 H s Vector 7 Occ=0.000000D+00 E= 2.166970D-01 MO Center= -2.1D-07, 1.1D-01, 4.0D-10, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.107461 2 H s 13 -1.107461 3 H s 9 -0.799101 1 O pz 5 -0.342354 1 O pz Vector 8 Occ=0.000000D+00 E= 8.042697D-01 MO Center= -8.9D-08, 1.4D-01, -5.9D-10, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.910332 2 H s 12 0.910332 3 H s 11 -0.636060 2 H s 13 -0.636060 3 H s Vector 9 Occ=0.000000D+00 E= 1.176032D+00 MO Center= 1.1D-09, -7.0D-04, 1.7D-10, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.942115 2 H s 12 -0.942115 3 H s 11 -0.639633 2 H s 13 0.639633 3 H s 5 -0.540156 1 O pz 9 -0.196251 1 O pz Vector 10 Occ=0.000000D+00 E= 1.465205D+00 MO Center= 1.6D-07, -1.5D-01, 1.2D-10, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.029672 1 O px 7 -0.964704 1 O px Vector 11 Occ=0.000000D+00 E= 1.473163D+00 MO Center= 1.1D-07, -1.9D-01, 1.4D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.030042 1 O py 8 -0.990117 1 O py Vector 12 Occ=0.000000D+00 E= 1.902070D+00 MO Center= 5.0D-07, -2.7D-01, 7.4D-11, r^2= 9.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.927692 1 O pz 5 -0.958436 1 O pz 10 -0.648706 2 H s 12 0.648706 3 H s 11 -0.425317 2 H s 13 0.425317 3 H s Vector 13 Occ=0.000000D+00 E= 2.717698D+00 MO Center= 2.5D-07, -9.7D-02, 1.7D-10, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.924253 1 O s 2 -1.631444 1 O s 11 -0.414194 2 H s 13 -0.414194 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000001 -0.284112 0.000000 -0.000000 0.058574 -0.000000 2 H -0.000000 0.141787 1.752591 0.000000 -0.029287 0.008066 3 H -0.000000 0.141787 -1.752591 0.000000 -0.029287 -0.008066 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 9 neb: final energy -75.934503939177176 neb: running bead 10 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 3.197D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223369 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1191178 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9221829380 4.09D-03 2.99D-03 427.8 2 -75.9221857498 1.33D-05 7.39D-06 428.1 Total DFT energy = -75.922185749764 One electron energy = -123.162879035955 Coulomb energy = 45.572115259939 Exchange-Corr. energy = -7.583501679216 Nuclear repulsion energy = 9.252079705467 Numeric. integr. density = 10.000000670312 Total iterative time = 1.0s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.240126D-01 MO Center= 1.6D-07, -1.3D-02, 3.1D-10, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.683942 1 O s 1 -0.231645 1 O s 2 0.221838 1 O s Vector 3 Occ=2.000000D+00 E=-5.590931D-01 MO Center= 2.4D-07, -2.0D-02, -5.6D-10, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.399128 1 O pz 9 0.326609 1 O pz 10 0.236677 2 H s 12 -0.236677 3 H s 11 0.157553 2 H s 13 -0.157553 3 H s Vector 4 Occ=2.000000D+00 E=-2.266073D-01 MO Center= 1.7D-06, -9.3D-02, 1.2D-10, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.631294 1 O py 4 0.516037 1 O py Vector 5 Occ=2.000000D+00 E=-2.259342D-01 MO Center= 6.6D-08, -5.2D-02, 1.2D-10, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.634795 1 O px 3 0.518418 1 O px Vector 6 Occ=0.000000D+00 E= 9.037714D-02 MO Center= -4.7D-07, 3.8D-02, -8.6D-11, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.174418 1 O s 11 -0.822010 2 H s 13 -0.822010 3 H s 10 -0.178809 2 H s 12 -0.178809 3 H s Vector 7 Occ=0.000000D+00 E= 2.236709D-01 MO Center= -5.1D-07, 4.2D-02, 7.9D-10, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.126268 2 H s 13 -1.126268 3 H s 9 -0.810190 1 O pz 5 -0.333677 1 O pz Vector 8 Occ=0.000000D+00 E= 7.812606D-01 MO Center= -6.5D-07, 5.3D-02, -7.9D-10, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.900390 2 H s 12 0.900390 3 H s 11 -0.650587 2 H s 13 -0.650587 3 H s Vector 9 Occ=0.000000D+00 E= 1.236148D+00 MO Center= 6.6D-09, -5.7D-04, 3.5D-10, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.911964 2 H s 12 -0.911964 3 H s 5 -0.624941 1 O pz 11 -0.622796 2 H s 13 0.622796 3 H s Vector 10 Occ=0.000000D+00 E= 1.470226D+00 MO Center= 7.9D-07, -5.2D-02, 1.2D-10, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.030723 1 O px 7 -0.963422 1 O px Vector 11 Occ=0.000000D+00 E= 1.471130D+00 MO Center= 6.7D-07, -6.6D-02, 1.2D-10, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.030828 1 O py 8 -0.966380 1 O py Vector 12 Occ=0.000000D+00 E= 2.006457D+00 MO Center= 1.2D-06, -1.0D-01, -1.4D-11, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 2.083005 1 O pz 5 -0.918436 1 O pz 10 -0.784109 2 H s 12 0.784109 3 H s 11 -0.433637 2 H s 13 0.433637 3 H s Vector 13 Occ=0.000000D+00 E= 2.723050D+00 MO Center= 3.8D-07, -3.4D-02, 2.1D-10, r^2= 8.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.928950 1 O s 2 -1.631528 1 O s 11 -0.426492 2 H s 13 -0.426492 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000001 -0.097638 0.000000 -0.000000 0.024121 0.000000 2 H -0.000001 0.048747 1.777548 0.000000 -0.012060 0.000204 3 H -0.000001 0.048747 -1.777548 0.000000 -0.012060 -0.000204 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 10 neb: final energy -75.922185749764424 neb: running bead 11 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 3.189D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223353 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1191117 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9219187199 1.03D-03 7.58D-04 428.5 2 -75.9219188994 2.72D-06 1.50D-06 428.7 Total DFT energy = -75.921918899411 One electron energy = -123.167652475431 Coulomb energy = 45.575156864376 Exchange-Corr. energy = -7.583656344697 Nuclear repulsion energy = 9.254233056341 Numeric. integr. density = 10.000000771841 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.237969D-01 MO Center= 1.5D-07, 1.2D-02, -8.2D-11, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.683934 1 O s 1 -0.231672 1 O s 2 0.221867 1 O s Vector 3 Occ=2.000000D+00 E=-5.592704D-01 MO Center= 2.4D-07, 1.8D-02, 8.3D-11, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.399142 1 O pz 9 0.326661 1 O pz 10 0.236635 2 H s 12 -0.236635 3 H s 11 0.157372 2 H s 13 -0.157372 3 H s Vector 4 Occ=2.000000D+00 E=-2.264139D-01 MO Center= 1.7D-06, 8.5D-02, -5.1D-11, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.631861 1 O py 4 0.516352 1 O py Vector 5 Occ=2.000000D+00 E=-2.258453D-01 MO Center= 6.4D-08, 4.8D-02, -4.2D-11, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.634835 1 O px 3 0.518376 1 O px Vector 6 Occ=0.000000D+00 E= 9.043248D-02 MO Center= -4.6D-07, -3.5D-02, 1.8D-10, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.175295 1 O s 11 -0.822021 2 H s 13 -0.822021 3 H s 10 -0.179070 2 H s 12 -0.179070 3 H s Vector 7 Occ=0.000000D+00 E= 2.238161D-01 MO Center= -5.1D-07, -3.9D-02, -2.8D-10, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.126675 2 H s 13 -1.126675 3 H s 9 -0.810423 1 O pz 5 -0.333486 1 O pz Vector 8 Occ=0.000000D+00 E= 7.808103D-01 MO Center= -6.5D-07, -4.9D-02, 2.4D-10, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.900176 2 H s 12 0.900176 3 H s 11 -0.650895 2 H s 13 -0.650895 3 H s Vector 9 Occ=0.000000D+00 E= 1.237441D+00 MO Center= 6.6D-09, 4.9D-04, -1.3D-10, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.911138 2 H s 12 -0.911138 3 H s 5 -0.626797 1 O pz 11 -0.622522 2 H s 13 0.622522 3 H s Vector 10 Occ=0.000000D+00 E= 1.470324D+00 MO Center= 7.8D-07, 4.8D-02, -4.2D-11, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.030744 1 O px 7 -0.963396 1 O px Vector 11 Occ=0.000000D+00 E= 1.471092D+00 MO Center= 6.7D-07, 6.1D-02, -4.6D-11, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.030835 1 O py 8 -0.965907 1 O py Vector 12 Occ=0.000000D+00 E= 2.009068D+00 MO Center= 1.2D-06, 9.6D-02, -1.7D-11, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 2.086611 1 O pz 5 -0.917461 1 O pz 10 -0.787217 2 H s 12 0.787217 3 H s 11 -0.433908 2 H s 13 0.433908 3 H s Vector 13 Occ=0.000000D+00 E= 2.723178D+00 MO Center= 3.8D-07, 3.2D-02, -6.2D-11, r^2= 8.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.929076 1 O s 2 -1.631533 1 O s 11 -0.426759 2 H s 13 -0.426759 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000001 0.089902 -0.000000 -0.000000 -0.022302 -0.000000 2 H -0.000001 -0.044992 1.778013 0.000000 0.011151 0.000001 3 H -0.000001 -0.044992 -1.778013 0.000000 0.011151 -0.000001 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 11 neb: final energy -75.921918899410727 neb: running bead 12 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 3.069D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223346 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1191046 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9336978177 5.32D-03 3.75D-03 429.3 2 -75.9337025713 2.65D-05 1.43D-05 429.7 Total DFT energy = -75.933702571252 One electron energy = -122.960375718986 Coulomb energy = 45.439877851044 Exchange-Corr. energy = -7.576759685622 Nuclear repulsion energy = 9.163554982312 Numeric. integr. density = 10.000001923539 Total iterative time = 0.9s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.332985D-01 MO Center= 6.0D-09, 4.2D-02, -1.5D-10, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.684548 1 O s 1 -0.230603 1 O s 2 0.220792 1 O s Vector 3 Occ=2.000000D+00 E=-5.513461D-01 MO Center= 8.9D-08, 5.5D-02, 1.7D-10, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.398892 1 O pz 9 0.325332 1 O pz 10 0.237997 2 H s 12 -0.237997 3 H s 11 0.165101 2 H s 13 -0.165101 3 H s Vector 4 Occ=2.000000D+00 E=-2.367088D-01 MO Center= 7.9D-07, 2.5D-01, -9.3D-11, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.605878 1 O py 4 0.502297 1 O py 6 0.230603 1 O s Vector 5 Occ=2.000000D+00 E=-2.302568D-01 MO Center= -9.4D-08, 1.5D-01, -9.2D-11, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.632980 1 O px 3 0.520359 1 O px Vector 6 Occ=0.000000D+00 E= 8.871742D-02 MO Center= -9.9D-09, -1.0D-01, 1.8D-10, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.136254 1 O s 11 -0.821549 2 H s 13 -0.821549 3 H s 8 -0.208923 1 O py 10 -0.166603 2 H s 12 -0.166603 3 H s Vector 7 Occ=0.000000D+00 E= 2.171998D-01 MO Center= -1.8D-07, -1.1D-01, -3.8D-10, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.108844 2 H s 13 -1.108844 3 H s 9 -0.799854 1 O pz 5 -0.341759 1 O pz Vector 8 Occ=0.000000D+00 E= 8.026547D-01 MO Center= -5.3D-08, -1.4D-01, 4.1D-10, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.909718 2 H s 12 0.909718 3 H s 11 -0.636889 2 H s 13 -0.636889 3 H s Vector 9 Occ=0.000000D+00 E= 1.180171D+00 MO Center= 1.2D-09, 7.7D-04, -1.8D-10, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.940667 2 H s 12 -0.940667 3 H s 11 -0.638171 2 H s 13 0.638171 3 H s 5 -0.545722 1 O pz 9 -0.192158 1 O pz Vector 10 Occ=0.000000D+00 E= 1.465551D+00 MO Center= 1.1D-07, 1.5D-01, -9.2D-11, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.029745 1 O px 7 -0.964616 1 O px Vector 11 Occ=0.000000D+00 E= 1.472994D+00 MO Center= -3.8D-08, 1.9D-01, -1.1D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.030130 1 O py 8 -0.988443 1 O py Vector 12 Occ=0.000000D+00 E= 1.908020D+00 MO Center= 4.3D-07, 2.6D-01, -7.9D-11, r^2= 9.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.937520 1 O pz 5 -0.956067 1 O pz 10 -0.657191 2 H s 12 0.657191 3 H s 11 -0.425820 2 H s 13 0.425820 3 H s Vector 13 Occ=0.000000D+00 E= 2.718064D+00 MO Center= 2.9D-07, 9.4D-02, -1.1D-10, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.924672 1 O s 2 -1.631474 1 O s 11 -0.415083 2 H s 13 -0.415083 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 0.275127 -0.000000 -0.000000 -0.057568 0.000000 2 H -0.000000 -0.137420 1.754243 0.000000 0.028784 0.007526 3 H -0.000000 -0.137420 -1.754243 0.000000 0.028784 -0.007526 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 12 neb: final energy -75.933702571251629 neb: running bead 13 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.832D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223317 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1190935 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9517532030 8.09D-03 5.27D-03 430.3 2 -75.9517627509 4.09D-05 1.92D-05 430.6 Total DFT energy = -75.951762750861 One electron energy = -122.591656297092 Coulomb energy = 45.198412144125 Exchange-Corr. energy = -7.562924324878 Nuclear repulsion energy = 9.004405726984 Numeric. integr. density = 10.000000386841 Total iterative time = 0.6s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.465435D-01 MO Center= -6.8D-08, 8.6D-02, 6.2D-11, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.686826 1 O s 1 -0.229340 1 O s 2 0.219595 1 O s Vector 3 Occ=2.000000D+00 E=-5.357093D-01 MO Center= 2.5D-08, 9.1D-02, -8.5D-11, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.399196 1 O pz 9 0.327795 1 O pz 10 0.237634 2 H s 12 -0.237634 3 H s 11 0.178096 2 H s 13 -0.178096 3 H s Vector 4 Occ=2.000000D+00 E=-2.597201D-01 MO Center= 7.0D-07, 3.6D-01, -5.0D-11, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.561835 1 O py 4 0.479845 1 O py 6 0.349345 1 O s Vector 5 Occ=2.000000D+00 E=-2.383950D-01 MO Center= -4.4D-07, 2.4D-01, -3.6D-11, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.629686 1 O px 3 0.523868 1 O px Vector 6 Occ=0.000000D+00 E= 8.691315D-02 MO Center= -1.2D-07, -1.6D-01, -1.2D-09, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.068747 1 O s 11 -0.817255 2 H s 13 -0.817255 3 H s 8 -0.326115 1 O py 4 -0.188255 1 O py Vector 7 Occ=0.000000D+00 E= 2.045859D-01 MO Center= -4.3D-08, -1.6D-01, 1.3D-09, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.076244 2 H s 13 -1.076244 3 H s 9 -0.780958 1 O pz 5 -0.355181 1 O pz Vector 8 Occ=0.000000D+00 E= 8.456812D-01 MO Center= -1.9D-08, -2.0D-01, -1.8D-10, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.923395 2 H s 12 0.923395 3 H s 11 -0.617500 2 H s 13 -0.617500 3 H s 8 0.162177 1 O py Vector 9 Occ=0.000000D+00 E= 1.084933D+00 MO Center= -2.1D-09, -7.3D-03, 1.3D-10, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.959468 2 H s 12 -0.959468 3 H s 11 -0.682708 2 H s 13 0.682708 3 H s 5 -0.422034 1 O pz 9 -0.253932 1 O pz Vector 10 Occ=0.000000D+00 E= 1.456892D+00 MO Center= 4.1D-08, 2.4D-01, -3.6D-11, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.027964 1 O px 7 -0.966769 1 O px Vector 11 Occ=0.000000D+00 E= 1.479204D+00 MO Center= 2.1D-07, 3.1D-01, 3.5D-12, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.032702 1 O py 4 1.026088 1 O py 6 0.162831 1 O s Vector 12 Occ=0.000000D+00 E= 1.791606D+00 MO Center= 1.0D-07, 3.7D-01, -1.4D-10, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.729256 1 O pz 5 -0.999789 1 O pz 10 -0.477703 2 H s 12 0.477703 3 H s 11 -0.419274 2 H s 13 0.419274 3 H s Vector 13 Occ=0.000000D+00 E= 2.711743D+00 MO Center= -1.9D-08, 1.5D-01, 5.7D-11, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.916848 1 O s 2 -1.630755 1 O s 11 -0.393634 2 H s 13 -0.393634 3 H s 8 -0.226719 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 0.454981 -0.000000 0.000000 -0.061289 0.000000 2 H -0.000000 -0.226395 1.705639 -0.000000 0.030644 0.016867 3 H -0.000000 -0.226395 -1.705639 -0.000000 0.030644 -0.016867 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 13 neb: final energy -75.951762750860695 neb: running bead 14 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.547D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223315 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1190924 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9667659237 8.20D-03 4.97D-03 431.2 2 -75.9667737055 3.12D-05 1.40D-05 431.4 Total DFT energy = -75.966773705455 One electron energy = -122.208131224692 Coulomb energy = 44.945571556351 Exchange-Corr. energy = -7.546826134628 Nuclear repulsion energy = 8.842612097514 Numeric. integr. density = 9.999997650079 Total iterative time = 0.7s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.581347D-01 MO Center= 2.2D-08, 1.5D-01, -1.2D-09, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.689343 1 O s 1 -0.228318 1 O s 2 0.218634 1 O s Vector 3 Occ=2.000000D+00 E=-5.150703D-01 MO Center= -6.9D-09, 1.4D-01, 4.1D-10, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.400905 1 O pz 9 0.335331 1 O pz 10 0.234524 2 H s 12 -0.234524 3 H s 11 0.193654 2 H s 13 -0.193654 3 H s Vector 4 Occ=2.000000D+00 E=-2.901222D-01 MO Center= -1.4D-07, 4.6D-01, -8.0D-10, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.516646 1 O py 4 0.457749 1 O py 6 0.422540 1 O s Vector 5 Occ=2.000000D+00 E=-2.472698D-01 MO Center= 6.8D-08, 3.4D-01, -8.6D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.626217 1 O px 3 0.527549 1 O px Vector 6 Occ=0.000000D+00 E= 8.562836D-02 MO Center= 2.4D-08, -1.8D-01, 4.5D-09, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.998080 1 O s 11 -0.807830 2 H s 13 -0.807830 3 H s 8 -0.410192 1 O py 4 -0.236033 1 O py Vector 7 Occ=0.000000D+00 E= 1.888851D-01 MO Center= 9.5D-09, -1.5D-01, -5.1D-09, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.041366 2 H s 13 -1.041366 3 H s 9 -0.757196 1 O pz 5 -0.367515 1 O pz Vector 8 Occ=0.000000D+00 E= 8.998925D-01 MO Center= -7.2D-09, -2.1D-01, 9.7D-09, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.932265 2 H s 12 0.932265 3 H s 11 -0.601636 2 H s 13 -0.601636 3 H s 4 0.201192 1 O py 8 0.166085 1 O py Vector 9 Occ=0.000000D+00 E= 9.919020D-01 MO Center= 2.0D-09, -1.9D-02, -8.0D-09, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.953273 2 H s 12 -0.953273 3 H s 11 -0.752599 2 H s 13 0.752599 3 H s 5 -0.310777 1 O pz 9 -0.250884 1 O pz Vector 10 Occ=0.000000D+00 E= 1.447631D+00 MO Center= 1.7D-10, 3.4D-01, -8.6D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.026080 1 O px 7 -0.969020 1 O px Vector 11 Occ=0.000000D+00 E= 1.495111D+00 MO Center= -5.5D-08, 4.5D-01, -7.8D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.090515 1 O py 4 1.014217 1 O py 10 -0.194643 2 H s 12 -0.194643 3 H s 6 0.168446 1 O s Vector 12 Occ=0.000000D+00 E= 1.707810D+00 MO Center= -2.4D-08, 4.5D-01, -8.8D-10, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.554789 1 O pz 5 -1.023738 1 O pz 11 -0.419014 2 H s 13 0.419014 3 H s 10 -0.330947 2 H s 12 0.330947 3 H s Vector 13 Occ=0.000000D+00 E= 2.711410D+00 MO Center= 6.5D-09, 2.1D-01, -9.4D-10, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.908997 1 O s 2 -1.628415 1 O s 11 -0.366998 2 H s 13 -0.366998 3 H s 8 -0.336392 1 O py 10 -0.198020 2 H s 12 -0.198020 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -0.000000 0.649440 -0.000000 0.000000 -0.033978 -0.000000 2 H 0.000000 -0.275760 1.630189 -0.000000 0.016989 0.019672 3 H 0.000000 -0.275760 -1.630189 -0.000000 0.016989 -0.019672 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 14 neb: final energy -75.966773705454500 neb: running bead 15 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.567D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223315 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1190924 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9735543465 1.19D-02 7.51D-03 432.1 2 -75.9735671767 3.55D-05 1.58D-05 432.3 Total DFT energy = -75.973567176722 One electron energy = -122.088821082148 Coulomb energy = 44.836478883687 Exchange-Corr. energy = -7.540990053533 Nuclear repulsion energy = 8.819765075273 Numeric. integr. density = 10.000000800307 Total iterative time = 0.7s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.713638D-01 MO Center= -2.1D-08, 1.6D-01, -5.5D-10, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.687071 1 O s 1 -0.226913 1 O s 2 0.217286 1 O s Vector 3 Occ=2.000000D+00 E=-4.975673D-01 MO Center= 7.7D-09, 1.4D-01, 4.3D-10, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.405403 1 O pz 9 0.343460 1 O pz 10 0.231954 2 H s 12 -0.231954 3 H s 11 0.207259 2 H s 13 -0.207259 3 H s Vector 4 Occ=2.000000D+00 E=-3.187360D-01 MO Center= 1.3D-07, 4.8D-01, 1.6D-10, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.481712 1 O py 6 0.465512 1 O s 4 0.441060 1 O py Vector 5 Occ=2.000000D+00 E=-2.548302D-01 MO Center= -6.0D-08, 3.8D-01, -5.8D-11, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623908 1 O px 3 0.529990 1 O px Vector 6 Occ=0.000000D+00 E= 8.701618D-02 MO Center= -2.5D-08, -2.5D-01, 2.8D-09, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.956353 1 O s 11 -0.801736 2 H s 13 -0.801736 3 H s 8 -0.461888 1 O py 4 -0.263142 1 O py Vector 7 Occ=0.000000D+00 E= 1.786997D-01 MO Center= -8.8D-09, -1.9D-01, -3.7D-09, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.036172 2 H s 13 -1.036172 3 H s 9 -0.735780 1 O pz 5 -0.372391 1 O pz Vector 8 Occ=0.000000D+00 E= 9.285104D-01 MO Center= -3.3D-09, -7.8D-02, 1.7D-08, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.941877 2 H s 12 -0.941877 3 H s 11 -0.813650 2 H s 13 0.813650 3 H s 9 -0.242932 1 O pz 5 -0.230861 1 O pz Vector 9 Occ=0.000000D+00 E= 9.577347D-01 MO Center= 1.4D-08, -2.3D-01, -1.6D-08, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.936660 2 H s 12 0.936660 3 H s 11 -0.582244 2 H s 13 -0.582244 3 H s 4 0.290926 1 O py 8 0.151375 1 O py Vector 10 Occ=0.000000D+00 E= 1.440394D+00 MO Center= 2.2D-09, 3.8D-01, -5.8D-11, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024821 1 O px 7 -0.970508 1 O px Vector 11 Occ=0.000000D+00 E= 1.519150D+00 MO Center= 5.8D-08, 5.3D-01, 3.2D-10, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.150575 1 O py 4 -0.992978 1 O py 10 0.289582 2 H s 12 0.289582 3 H s 6 -0.159586 1 O s Vector 12 Occ=0.000000D+00 E= 1.655763D+00 MO Center= 2.3D-08, 4.5D-01, -1.3D-10, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.447705 1 O pz 5 -1.033195 1 O pz 11 -0.443976 2 H s 13 0.443976 3 H s 10 -0.227828 2 H s 12 0.227828 3 H s Vector 13 Occ=0.000000D+00 E= 2.724643D+00 MO Center= -1.1D-08, 2.1D-01, -2.9D-10, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.921134 1 O s 2 -1.627145 1 O s 8 -0.447753 1 O py 11 -0.345732 2 H s 13 -0.345732 3 H s 10 -0.258778 2 H s 12 -0.258778 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 0.720796 -0.000000 -0.000000 -0.006471 -0.000000 2 H -0.000000 -0.391333 1.521145 0.000000 0.003235 0.006382 3 H -0.000000 -0.391333 -1.521145 0.000000 0.003235 -0.006382 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 15 neb: final energy -75.973567176722042 neb: running bead 16 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 3.152D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223315 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1190924 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9739613605 5.20D-04 3.22D-04 432.6 2 -75.9739613849 1.56D-05 6.58D-06 432.8 Total DFT energy = -75.973961384878 One electron energy = -122.089679137863 Coulomb energy = 44.825317436773 Exchange-Corr. energy = -7.540740997978 Nuclear repulsion energy = 8.831141314190 Numeric. integr. density = 10.000001627726 Total iterative time = 0.3s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.753686D-01 MO Center= 5.5D-08, 1.0D-01, -1.0D-10, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.685592 1 O s 1 -0.226410 1 O s 2 0.216814 1 O s Vector 3 Occ=2.000000D+00 E=-4.930143D-01 MO Center= 1.1D-07, 8.1D-02, 1.3D-09, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.406994 1 O pz 9 0.345840 1 O pz 10 0.231255 2 H s 12 -0.231255 3 H s 11 0.211022 2 H s 13 -0.211022 3 H s Vector 4 Occ=2.000000D+00 E=-3.260896D-01 MO Center= 4.8D-07, 4.2D-01, 2.3D-09, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.475345 1 O s 8 0.473231 1 O py 4 0.437053 1 O py Vector 5 Occ=2.000000D+00 E=-2.566529D-01 MO Center= 1.7D-07, 3.3D-01, 1.6D-09, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623443 1 O px 3 0.530481 1 O px Vector 6 Occ=0.000000D+00 E= 8.725241D-02 MO Center= -4.2D-08, -3.3D-01, 3.6D-09, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.948008 1 O s 11 -0.799899 2 H s 13 -0.799899 3 H s 8 -0.472688 1 O py 4 -0.268529 1 O py Vector 7 Occ=0.000000D+00 E= 1.768817D-01 MO Center= -1.1D-07, -2.6D-01, -6.8D-09, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.039897 2 H s 13 -1.039897 3 H s 9 -0.730411 1 O pz 5 -0.372764 1 O pz Vector 8 Occ=0.000000D+00 E= 9.146465D-01 MO Center= -4.8D-08, -1.6D-01, 1.3D-08, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.938346 2 H s 12 -0.938346 3 H s 11 -0.829254 2 H s 13 0.829254 3 H s 9 -0.240648 1 O pz 5 -0.213017 1 O pz Vector 9 Occ=0.000000D+00 E= 9.732900D-01 MO Center= -1.3D-07, -3.0D-01, -1.3D-08, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.936822 2 H s 12 0.936822 3 H s 11 -0.577185 2 H s 13 -0.577185 3 H s 4 0.316122 1 O py Vector 10 Occ=0.000000D+00 E= 1.438735D+00 MO Center= 1.3D-07, 3.3D-01, 1.6D-09, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024567 1 O px 7 -0.970807 1 O px Vector 11 Occ=0.000000D+00 E= 1.526808D+00 MO Center= 2.2D-07, 4.8D-01, 2.9D-09, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.167269 1 O py 4 -0.985404 1 O py 10 0.316491 2 H s 12 0.316491 3 H s 6 -0.156460 1 O s Vector 12 Occ=0.000000D+00 E= 1.645487D+00 MO Center= 3.1D-07, 3.9D-01, 1.7D-09, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.425735 1 O pz 5 -1.034506 1 O pz 11 -0.453829 2 H s 13 0.453829 3 H s 10 -0.204678 2 H s 12 0.204678 3 H s Vector 13 Occ=0.000000D+00 E= 2.729754D+00 MO Center= 2.8D-07, 1.4D-01, 4.5D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.926811 1 O s 2 -1.626774 1 O s 8 -0.478733 1 O py 11 -0.340254 2 H s 13 -0.340254 3 H s 10 -0.276731 2 H s 12 -0.276731 3 H s 4 0.154494 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 0.615674 0.000000 0.000000 -0.000650 -0.000000 2 H -0.000000 -0.539773 1.487407 -0.000000 0.000325 0.000686 3 H -0.000000 -0.539773 -1.487407 -0.000000 0.000325 -0.000686 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 16 neb: final energy -75.973961384877910 neb: running bead 17 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 3.069D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223315 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1190924 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9739656079 7.76D-04 4.85D-04 433.1 2 -75.9739656521 2.58D-05 1.72D-05 433.3 Total DFT energy = -75.973965652139 One electron energy = -122.090652584371 Coulomb energy = 44.824646531632 Exchange-Corr. energy = -7.540752611799 Nuclear repulsion energy = 8.832793012398 Numeric. integr. density = 10.000001563225 Total iterative time = 0.3s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.757985D-01 MO Center= 1.8D-08, 2.9D-02, 6.9D-10, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.685414 1 O s 1 -0.226354 1 O s 2 0.216762 1 O s Vector 3 Occ=2.000000D+00 E=-4.925495D-01 MO Center= 7.8D-08, 9.8D-03, -3.2D-10, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.407168 1 O pz 9 0.346088 1 O pz 10 0.231185 2 H s 12 -0.231185 3 H s 11 0.211413 2 H s 13 -0.211413 3 H s Vector 4 Occ=2.000000D+00 E=-3.268397D-01 MO Center= 4.5D-07, 3.5D-01, -3.1D-12, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.476342 1 O s 8 0.472372 1 O py 4 0.436649 1 O py Vector 5 Occ=2.000000D+00 E=-2.568365D-01 MO Center= 5.7D-08, 2.6D-01, 2.0D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623398 1 O px 3 0.530529 1 O px Vector 6 Occ=0.000000D+00 E= 8.727338D-02 MO Center= 1.9D-08, -4.1D-01, -2.1D-09, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.947219 1 O s 11 -0.799709 2 H s 13 -0.799709 3 H s 8 -0.473739 1 O py 4 -0.269045 1 O py Vector 7 Occ=0.000000D+00 E= 1.767224D-01 MO Center= -8.4D-08, -3.3D-01, 2.6D-09, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.040432 2 H s 13 -1.040432 3 H s 9 -0.729871 1 O pz 5 -0.372780 1 O pz Vector 8 Occ=0.000000D+00 E= 9.132943D-01 MO Center= -3.6D-08, -2.3D-01, -1.6D-08, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.937982 2 H s 12 -0.937982 3 H s 11 -0.830837 2 H s 13 0.830837 3 H s 9 -0.240439 1 O pz 5 -0.211257 1 O pz Vector 9 Occ=0.000000D+00 E= 9.748877D-01 MO Center= -1.6D-07, -3.7D-01, 1.5D-08, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.936819 2 H s 12 0.936819 3 H s 11 -0.576661 2 H s 13 -0.576661 3 H s 4 0.318731 1 O py Vector 10 Occ=0.000000D+00 E= 1.438570D+00 MO Center= 1.2D-07, 2.6D-01, 2.0D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024542 1 O px 7 -0.970836 1 O px Vector 11 Occ=0.000000D+00 E= 1.527617D+00 MO Center= 8.7D-08, 4.1D-01, -4.0D-10, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.169007 1 O py 4 -0.984579 1 O py 10 0.319284 2 H s 12 0.319284 3 H s 6 -0.156153 1 O s Vector 12 Occ=0.000000D+00 E= 1.644504D+00 MO Center= 2.3D-07, 3.2D-01, 5.4D-10, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.423612 1 O pz 5 -1.034621 1 O pz 11 -0.454930 2 H s 13 0.454930 3 H s 10 -0.202381 2 H s 12 0.202381 3 H s Vector 13 Occ=0.000000D+00 E= 2.730314D+00 MO Center= 2.8D-07, 6.9D-02, 3.7D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.927467 1 O s 2 -1.626737 1 O s 8 -0.481954 1 O py 11 -0.339699 2 H s 13 -0.339699 3 H s 10 -0.278617 2 H s 12 -0.278617 3 H s 4 0.155517 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 0.482143 0.000000 0.000000 -0.000111 0.000000 2 H -0.000000 -0.677600 1.483823 -0.000000 0.000056 0.000046 3 H -0.000000 -0.677600 -1.483823 -0.000000 0.000056 -0.000046 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.02 | ---------------------------------------- | WALL | 0.00 | 0.02 | ---------------------------------------- neb: finished bead 17 neb: final energy -75.973965652139185 neb: running bead 18 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 3.005D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223315 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1190924 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9739656540 5.32D-04 3.39D-04 433.7 2 -75.9739656778 1.60D-05 8.49D-06 434.0 Total DFT energy = -75.973965677798 One electron energy = -122.089209953436 Coulomb energy = 44.823676422969 Exchange-Corr. energy = -7.540679408542 Nuclear repulsion energy = 8.832247261211 Numeric. integr. density = 10.000001548124 Total iterative time = 0.6s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.758527D-01 MO Center= -1.8D-08, -4.2D-02, 5.9D-10, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.685405 1 O s 1 -0.226346 1 O s 2 0.216755 1 O s Vector 3 Occ=2.000000D+00 E=-4.924127D-01 MO Center= 6.0D-08, -6.1D-02, 2.0D-10, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.407195 1 O pz 9 0.346166 1 O pz 10 0.231145 2 H s 12 -0.231145 3 H s 11 0.211523 2 H s 13 -0.211523 3 H s Vector 4 Occ=2.000000D+00 E=-3.270057D-01 MO Center= 4.2D-07, 2.8D-01, 1.0D-09, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.476548 1 O s 8 0.472171 1 O py 4 0.436547 1 O py Vector 5 Occ=2.000000D+00 E=-2.568732D-01 MO Center= -4.6D-09, 1.8D-01, 9.1D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623386 1 O px 3 0.530541 1 O px Vector 6 Occ=0.000000D+00 E= 8.724064D-02 MO Center= 4.9D-09, -4.8D-01, -1.2D-09, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.946885 1 O s 11 -0.799588 2 H s 13 -0.799588 3 H s 8 -0.474000 1 O py 4 -0.269198 1 O py Vector 7 Occ=0.000000D+00 E= 1.766424D-01 MO Center= -6.4D-08, -4.0D-01, 6.4D-10, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.040374 2 H s 13 -1.040374 3 H s 9 -0.729720 1 O pz 5 -0.372804 1 O pz Vector 8 Occ=0.000000D+00 E= 9.129620D-01 MO Center= -2.8D-08, -3.0D-01, -3.0D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.937864 2 H s 12 -0.937864 3 H s 11 -0.831310 2 H s 13 0.831310 3 H s 9 -0.240121 1 O pz 5 -0.210885 1 O pz Vector 9 Occ=0.000000D+00 E= 9.751313D-01 MO Center= -3.0D-07, -4.5D-01, 2.1D-09, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.936755 2 H s 12 0.936755 3 H s 11 -0.576652 2 H s 13 -0.576652 3 H s 4 0.319275 1 O py Vector 10 Occ=0.000000D+00 E= 1.438533D+00 MO Center= 3.1D-07, 1.8D-01, 9.1D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024535 1 O px 7 -0.970844 1 O px Vector 11 Occ=0.000000D+00 E= 1.527815D+00 MO Center= -2.4D-09, 3.4D-01, 1.1D-09, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.169335 1 O py 4 -0.984403 1 O py 10 0.319884 2 H s 12 0.319884 3 H s 6 -0.155946 1 O s Vector 12 Occ=0.000000D+00 E= 1.644295D+00 MO Center= 1.7D-07, 2.5D-01, 1.1D-09, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.423079 1 O pz 5 -1.034637 1 O pz 11 -0.454997 2 H s 13 0.454997 3 H s 10 -0.201950 2 H s 12 0.201950 3 H s Vector 13 Occ=0.000000D+00 E= 2.730366D+00 MO Center= 2.5D-07, -2.6D-03, 5.7D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.927407 1 O s 2 -1.626692 1 O s 8 -0.482597 1 O py 11 -0.339513 2 H s 13 -0.339513 3 H s 10 -0.278988 2 H s 12 -0.278988 3 H s 4 0.155760 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 0.348057 0.000000 0.000000 0.000088 -0.000000 2 H -0.000000 -0.812743 1.483190 -0.000000 -0.000044 -0.000026 3 H -0.000000 -0.812743 -1.483190 -0.000000 -0.000044 0.000026 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 18 neb: final energy -75.973965677798191 neb: running bead 19 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.985D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223317 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1190935 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9739652259 1.49D-03 9.40D-04 434.8 2 -75.9739654135 4.68D-05 2.55D-05 435.3 Total DFT energy = -75.973965413512 One electron energy = -122.087751163452 Coulomb energy = 44.822711777564 Exchange-Corr. energy = -7.540606479089 Nuclear repulsion energy = 8.831680451465 Numeric. integr. density = 10.000001532816 Total iterative time = 0.8s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.759025D-01 MO Center= -3.2D-08, -1.1D-01, 1.1D-10, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.685397 1 O s 1 -0.226338 1 O s 2 0.216748 1 O s Vector 3 Occ=2.000000D+00 E=-4.922787D-01 MO Center= 5.1D-08, -1.3D-01, 2.0D-10, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.407221 1 O pz 9 0.346242 1 O pz 10 0.231106 2 H s 12 -0.231106 3 H s 11 0.211629 2 H s 13 -0.211629 3 H s Vector 4 Occ=2.000000D+00 E=-3.271654D-01 MO Center= 5.4D-07, 2.0D-01, 6.8D-10, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.476745 1 O s 8 0.471978 1 O py 4 0.436449 1 O py Vector 5 Occ=2.000000D+00 E=-2.569080D-01 MO Center= -1.7D-07, 1.1D-01, 4.7D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623373 1 O px 3 0.530554 1 O px Vector 6 Occ=0.000000D+00 E= 8.720765D-02 MO Center= -1.5D-07, -5.5D-01, 2.4D-09, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.946557 1 O s 11 -0.799469 2 H s 13 -0.799469 3 H s 8 -0.474252 1 O py 4 -0.269347 1 O py Vector 7 Occ=0.000000D+00 E= 1.765637D-01 MO Center= -5.5D-08, -4.7D-01, -3.0D-09, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.040310 2 H s 13 -1.040310 3 H s 9 -0.729573 1 O pz 5 -0.372828 1 O pz Vector 8 Occ=0.000000D+00 E= 9.126413D-01 MO Center= -2.4D-08, -3.7D-01, 2.5D-10, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.937749 2 H s 12 -0.937749 3 H s 11 -0.831773 2 H s 13 0.831773 3 H s 9 -0.239804 1 O pz 5 -0.210529 1 O pz Vector 9 Occ=0.000000D+00 E= 9.753609D-01 MO Center= -4.8D-07, -5.2D-01, -4.9D-10, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.936690 2 H s 12 0.936690 3 H s 11 -0.576649 2 H s 13 -0.576649 3 H s 4 0.319796 1 O py Vector 10 Occ=0.000000D+00 E= 1.438497D+00 MO Center= 7.1D-07, 1.1D-01, 4.7D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024529 1 O px 7 -0.970851 1 O px Vector 11 Occ=0.000000D+00 E= 1.528007D+00 MO Center= 3.8D-08, 2.7D-01, 7.0D-10, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.169649 1 O py 4 -0.984233 1 O py 10 0.320461 2 H s 12 0.320461 3 H s 6 -0.155738 1 O s Vector 12 Occ=0.000000D+00 E= 1.644095D+00 MO Center= 1.5D-07, 1.8D-01, 5.5D-10, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.422563 1 O pz 5 -1.034653 1 O pz 11 -0.455053 2 H s 13 0.455053 3 H s 10 -0.201539 2 H s 12 0.201539 3 H s Vector 13 Occ=0.000000D+00 E= 2.730413D+00 MO Center= 1.0D-07, -7.3D-02, 1.4D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.927340 1 O s 2 -1.626647 1 O s 8 -0.483215 1 O py 11 -0.339330 2 H s 13 -0.339330 3 H s 10 -0.279343 2 H s 12 -0.279343 3 H s 4 0.155994 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 0.214724 0.000000 0.000000 0.000285 -0.000000 2 H -0.000000 -0.947101 1.482587 -0.000000 -0.000143 -0.000092 3 H -0.000000 -0.947101 -1.482587 -0.000000 -0.000143 0.000092 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 19 neb: final energy -75.973965413511763 neb: sum0,sum0_old= 2.4679821134479106E-004 3.5308309838250702E-004 1 T 0.25000000000000000 neb: Path Energy # 13 ---------------------------- neb: 1 -75.970000166349976 neb: 2 -75.973965263648125 neb: 3 -75.973965652771739 neb: 4 -75.973965686330800 neb: 5 -75.973962161704748 neb: 6 -75.973881521597860 neb: 7 -75.967868145414201 neb: 8 -75.952936717628944 neb: 9 -75.934503939177176 neb: 10 -75.922185749764424 neb: 11 -75.921918899410727 neb: 12 -75.933702571251629 neb: 13 -75.951762750860695 neb: 14 -75.966773705454500 neb: 15 -75.973567176722042 neb: 16 -75.973961384877910 neb: 17 -75.973965652139185 neb: 18 -75.973965677798191 neb: 19 -75.973965413511763 neb: 20 -75.970000163960066 XYZ FILE for bead_list:bead_list ------------------------------------------ 3 energy= -75.970000166349976 O 0.000000 -0.022939 0.000000 H 0.000000 0.550469 0.754065 H 0.000000 0.550469 -0.754065 3 energy= -75.973965263648125 O 0.000000 -0.113340 0.000000 H -0.000000 0.501663 0.784743 H -0.000000 0.501663 -0.784743 3 energy= -75.973965652771739 O 0.000000 -0.183531 0.000000 H -0.000000 0.430821 0.784820 H -0.000000 0.430821 -0.784820 3 energy= -75.973965686330800 O 0.000000 -0.254391 0.000000 H -0.000000 0.359472 0.785114 H -0.000000 0.359472 -0.785114 3 energy= -75.973962161704748 O 0.000000 -0.325280 0.000000 H -0.000000 0.286466 0.786932 H -0.000000 0.286466 -0.786932 3 energy= -75.973881521597860 O -0.000003 -0.393331 0.000000 H 0.000002 0.209882 0.794510 H 0.000002 0.209882 -0.794510 3 energy= -75.967868145414201 O 0.000000 -0.350180 0.000000 H -0.000000 0.151045 0.857420 H -0.000000 0.151045 -0.857420 3 energy= -75.952936717628944 O 0.000000 -0.246876 -0.000000 H -0.000000 0.122692 0.900418 H -0.000000 0.122692 -0.900418 3 energy= -75.934503939177176 O 0.000000 -0.150346 0.000000 H -0.000000 0.075030 0.927431 H -0.000000 0.075030 -0.927431 3 energy= -75.922185749764424 O 0.000001 -0.051668 0.000000 H -0.000000 0.025796 0.940638 H -0.000000 0.025796 -0.940638 3 energy= -75.921918899410727 O 0.000001 0.047574 -0.000000 H -0.000000 -0.023808 0.940884 H -0.000000 -0.023808 -0.940884 3 energy= -75.933702571251629 O 0.000000 0.145591 -0.000000 H -0.000000 -0.072719 0.928305 H -0.000000 -0.072719 -0.928305 3 energy= -75.951762750860695 O 0.000000 0.240765 -0.000000 H -0.000000 -0.119803 0.902585 H -0.000000 -0.119803 -0.902585 3 energy= -75.966773705454500 O -0.000000 0.343669 -0.000000 H 0.000000 -0.145926 0.862659 H 0.000000 -0.145926 -0.862659 3 energy= -75.973567176722042 O 0.000000 0.381429 -0.000000 H -0.000000 -0.207084 0.804955 H -0.000000 -0.207084 -0.804955 3 energy= -75.973961384877910 O 0.000000 0.325800 0.000000 H -0.000000 -0.285635 0.787102 H -0.000000 -0.285635 -0.787102 3 energy= -75.973965652139185 O 0.000000 0.255139 0.000000 H -0.000000 -0.358571 0.785205 H -0.000000 -0.358571 -0.785205 3 energy= -75.973965677798191 O 0.000000 0.184184 0.000000 H -0.000000 -0.430085 0.784870 H -0.000000 -0.430085 -0.784870 3 energy= -75.973965413511763 O 0.000000 0.113627 0.000000 H -0.000000 -0.501184 0.784551 H -0.000000 -0.501184 -0.784551 3 energy= -75.970000163960066 O 0.000000 0.022939 0.000000 H 0.000000 -0.550469 0.754065 H 0.000000 -0.550469 -0.754065 neb: imax,Gmax= 128 4.5998783540594484E-003 NEB Method algorithm = 0 maxiter = 30 nbeads = 20 nhist = 5 natoms = 3 stepsize = 0.250E+00 trust = 0.100E+00 kbeads = 0.100E+01 Gmax tolerance = 0.450E-02 Grms tolerance = 0.300E-02 Xmax tolerance = 0.540E-02 Xrms tolerance = 0.360E-02 Step Intrinsic E Mid-Point E Minimum E Maximum E Gmax Grms Xrms Xmax Walltime ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- -------- @neb 13 -75.961255 -75.922186 -75.973966 -75.921919 0.04600 0.00087 0.00309 0.19999 11357.0 ok ok neb: iteration # 14 4 neb: using fixed point neb: ||,= 8.7996279164858447E-003 2.5381032026662088E-003 neb: running internal beads neb: running bead 2 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 3.013D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223315 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1190894 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9739650708 1.20D-03 7.24D-04 437.2 2 -75.9739651668 1.94D-05 1.11D-05 437.8 Total DFT energy = -75.973965166796 One electron energy = -122.080394092189 Coulomb energy = 44.819445898194 Exchange-Corr. energy = -7.540291736933 Nuclear repulsion energy = 8.827274764132 Numeric. integr. density = 10.000001553238 Total iterative time = 1.3s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.755932D-01 MO Center= -1.7D-08, 1.1D-01, 5.5D-10, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.685574 1 O s 1 -0.226373 1 O s 2 0.216781 1 O s Vector 3 Occ=2.000000D+00 E=-4.922680D-01 MO Center= 6.4D-08, 1.3D-01, -4.6D-11, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.407113 1 O pz 9 0.346236 1 O pz 10 0.231047 2 H s 12 -0.231047 3 H s 11 0.211616 2 H s 13 -0.211616 3 H s Vector 4 Occ=2.000000D+00 E=-3.269401D-01 MO Center= 4.2D-07, -2.0D-01, 7.4D-10, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 -0.476365 1 O s 8 0.472191 1 O py 4 0.436535 1 O py Vector 5 Occ=2.000000D+00 E=-2.568348D-01 MO Center= 1.7D-08, -1.1D-01, 7.6D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623370 1 O px 3 0.530558 1 O px Vector 6 Occ=0.000000D+00 E= 8.704844D-02 MO Center= 2.6D-08, 5.5D-01, -4.3D-10, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.946129 1 O s 11 -0.799200 2 H s 13 -0.799200 3 H s 8 0.474055 1 O py 4 0.269348 1 O py Vector 7 Occ=0.000000D+00 E= 1.764232D-01 MO Center= -6.8D-08, 4.7D-01, 2.8D-10, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.039381 2 H s 13 -1.039381 3 H s 9 -0.729607 1 O pz 5 -0.372920 1 O pz Vector 8 Occ=0.000000D+00 E= 9.128999D-01 MO Center= -3.0D-08, 3.7D-01, -1.8D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.937698 2 H s 12 -0.937698 3 H s 11 -0.831825 2 H s 13 0.831825 3 H s 9 -0.238733 1 O pz 5 -0.211125 1 O pz Vector 9 Occ=0.000000D+00 E= 9.744299D-01 MO Center= -2.9D-07, 5.2D-01, 9.7D-10, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.936428 2 H s 12 0.936428 3 H s 11 -0.577256 2 H s 13 -0.577256 3 H s 4 -0.318871 1 O py Vector 10 Occ=0.000000D+00 E= 1.438544D+00 MO Center= 2.7D-07, -1.1D-01, 7.6D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024527 1 O px 7 -0.970854 1 O px Vector 11 Occ=0.000000D+00 E= 1.527845D+00 MO Center= -1.2D-08, -2.7D-01, 9.2D-10, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.168892 1 O py 4 -0.984509 1 O py 10 -0.319550 2 H s 12 -0.319550 3 H s 6 0.155231 1 O s Vector 12 Occ=0.000000D+00 E= 1.644414D+00 MO Center= 1.8D-07, -1.8D-01, 9.3D-10, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.422909 1 O pz 5 -1.034581 1 O pz 11 -0.453966 2 H s 13 0.453966 3 H s 10 -0.202535 2 H s 12 0.202535 3 H s Vector 13 Occ=0.000000D+00 E= 2.729943D+00 MO Center= 2.9D-07, 7.3D-02, 4.7D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.926272 1 O s 2 -1.626502 1 O s 8 0.481960 1 O py 11 -0.339224 2 H s 13 -0.339224 3 H s 10 -0.278578 2 H s 12 -0.278578 3 H s 4 -0.155762 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.214459 0.000000 0.000000 -0.000497 -0.000000 2 H -0.000000 0.946559 1.484347 -0.000000 0.000249 0.000409 3 H -0.000000 0.946559 -1.484347 -0.000000 0.000249 -0.000409 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.02 | ---------------------------------------- | WALL | 0.00 | 0.03 | ---------------------------------------- neb: finished bead 2 neb: final energy -75.973965166796219 neb: running bead 3 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 3.027D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223264 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1190631 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9739656729 5.05D-04 3.19D-04 438.8 2 -75.9739656956 1.54D-05 7.24D-06 439.2 Total DFT energy = -75.973965695554 One electron energy = -122.089051400873 Coulomb energy = 44.823721971106 Exchange-Corr. energy = -7.540675972328 Nuclear repulsion energy = 8.832039706542 Numeric. integr. density = 10.000001552974 Total iterative time = 0.7s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.758052D-01 MO Center= -1.7D-08, 4.2D-02, 4.2D-10, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.685425 1 O s 1 -0.226352 1 O s 2 0.216760 1 O s Vector 3 Occ=2.000000D+00 E=-4.924614D-01 MO Center= 6.7D-08, 6.1D-02, 4.7D-10, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.407176 1 O pz 9 0.346140 1 O pz 10 0.231152 2 H s 12 -0.231152 3 H s 11 0.211481 2 H s 13 -0.211481 3 H s Vector 4 Occ=2.000000D+00 E=-3.269254D-01 MO Center= 4.4D-07, -2.8D-01, 1.2D-09, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 -0.476441 1 O s 8 0.472263 1 O py 4 0.436590 1 O py Vector 5 Occ=2.000000D+00 E=-2.568534D-01 MO Center= 2.1D-08, -1.8D-01, 9.4D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623390 1 O px 3 0.530537 1 O px Vector 6 Occ=0.000000D+00 E= 8.723758D-02 MO Center= 2.8D-08, 4.8D-01, -1.2D-09, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.946964 1 O s 11 -0.799607 2 H s 13 -0.799607 3 H s 8 0.473889 1 O py 4 0.269144 1 O py Vector 7 Occ=0.000000D+00 E= 1.766581D-01 MO Center= -7.2D-08, 4.0D-01, 1.8D-10, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.040310 2 H s 13 -1.040310 3 H s 9 -0.729777 1 O pz 5 -0.372803 1 O pz Vector 8 Occ=0.000000D+00 E= 9.131050D-01 MO Center= -3.1D-08, 3.0D-01, -1.3D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.937902 2 H s 12 -0.937902 3 H s 11 -0.831145 2 H s 13 0.831145 3 H s 9 -0.240137 1 O pz 5 -0.211073 1 O pz Vector 9 Occ=0.000000D+00 E= 9.749576D-01 MO Center= -3.0D-07, 4.5D-01, 5.6D-10, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.936754 2 H s 12 0.936754 3 H s 11 -0.576711 2 H s 13 -0.576711 3 H s 4 -0.318994 1 O py Vector 10 Occ=0.000000D+00 E= 1.438551D+00 MO Center= 2.8D-07, -1.8D-01, 9.4D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024538 1 O px 7 -0.970841 1 O px Vector 11 Occ=0.000000D+00 E= 1.527729D+00 MO Center= -9.7D-09, -3.4D-01, 1.2D-09, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.169147 1 O py 4 -0.984492 1 O py 10 -0.319584 2 H s 12 -0.319584 3 H s 6 0.155974 1 O s Vector 12 Occ=0.000000D+00 E= 1.644400D+00 MO Center= 1.9D-07, -2.5D-01, 1.1D-09, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.423303 1 O pz 5 -1.034625 1 O pz 11 -0.454873 2 H s 13 0.454873 3 H s 10 -0.202197 2 H s 12 0.202197 3 H s Vector 13 Occ=0.000000D+00 E= 2.730304D+00 MO Center= 3.0D-07, 2.3D-03, 5.4D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.927331 1 O s 2 -1.626695 1 O s 8 0.482250 1 O py 11 -0.339570 2 H s 13 -0.339570 3 H s 10 -0.278784 2 H s 12 -0.278784 3 H s 4 -0.155651 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.348405 0.000000 0.000000 -0.000034 0.000000 2 H -0.000000 0.811940 1.483580 -0.000000 0.000017 0.000046 3 H -0.000000 0.811940 -1.483580 -0.000000 0.000017 -0.000046 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 3 neb: final energy -75.973965695554043 neb: running bead 4 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.923D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 178584 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 952304 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9739656946 1.45D-04 7.76D-05 439.8 Total DFT energy = -75.973965694644 One electron energy = -122.090401292967 Coulomb energy = 44.824472324136 Exchange-Corr. energy = -7.540741575258 Nuclear repulsion energy = 8.832704849446 Numeric. integr. density = 10.000001554387 Total iterative time = 0.4s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.758179D-01 MO Center= 3.8D-08, -3.0D-02, 6.3D-10, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.685400 1 O s 1 -0.226349 1 O s 2 0.216758 1 O s Vector 3 Occ=2.000000D+00 E=-4.924930D-01 MO Center= 3.7D-08, -1.1D-02, 3.2D-10, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.407185 1 O pz 9 0.346111 1 O pz 10 0.231184 2 H s 12 -0.231184 3 H s 11 0.211441 2 H s 13 -0.211441 3 H s Vector 4 Occ=2.000000D+00 E=-3.268980D-01 MO Center= 1.3D-07, -3.5D-01, 1.1D-09, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 -0.476405 1 O s 8 0.472313 1 O py 4 0.436616 1 O py Vector 5 Occ=2.000000D+00 E=-2.568428D-01 MO Center= 8.6D-08, -2.6D-01, 1.0D-09, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623395 1 O px 3 0.530531 1 O px Vector 6 Occ=0.000000D+00 E= 8.726820D-02 MO Center= -5.6D-08, 4.0D-01, 1.0D-09, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.947124 1 O s 11 -0.799677 2 H s 13 -0.799677 3 H s 8 0.473829 1 O py 4 0.269089 1 O py Vector 7 Occ=0.000000D+00 E= 1.766999D-01 MO Center= -4.0D-08, 3.3D-01, -1.8D-09, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.040439 2 H s 13 -1.040439 3 H s 9 -0.729814 1 O pz 5 -0.372782 1 O pz Vector 8 Occ=0.000000D+00 E= 9.131663D-01 MO Center= -1.7D-08, 2.3D-01, -3.1D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.937937 2 H s 12 -0.937937 3 H s 11 -0.831010 2 H s 13 0.831010 3 H s 9 -0.240357 1 O pz 5 -0.211108 1 O pz Vector 9 Occ=0.000000D+00 E= 9.750049D-01 MO Center= -5.0D-08, 3.7D-01, 2.2D-09, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.936805 2 H s 12 0.936805 3 H s 11 -0.576638 2 H s 13 -0.576638 3 H s 4 -0.318949 1 O py Vector 10 Occ=0.000000D+00 E= 1.438564D+00 MO Center= 9.3D-08, -2.6D-01, 1.0D-09, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024541 1 O px 7 -0.970837 1 O px Vector 11 Occ=0.000000D+00 E= 1.527705D+00 MO Center= 1.2D-07, -4.2D-01, 1.3D-09, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.169146 1 O py 4 -0.984510 1 O py 10 -0.319528 2 H s 12 -0.319528 3 H s 6 0.156094 1 O s Vector 12 Occ=0.000000D+00 E= 1.644426D+00 MO Center= 1.1D-07, -3.2D-01, 1.3D-09, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.423405 1 O pz 5 -1.034628 1 O pz 11 -0.454981 2 H s 13 0.454981 3 H s 10 -0.202192 2 H s 12 0.202192 3 H s Vector 13 Occ=0.000000D+00 E= 2.730354D+00 MO Center= 5.1D-08, -7.0D-02, 5.4D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.927471 1 O s 2 -1.626725 1 O s 8 0.482224 1 O py 11 -0.339632 2 H s 13 -0.339632 3 H s 10 -0.278773 2 H s 12 -0.278773 3 H s 4 -0.155613 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.484586 0.000000 0.000000 0.000015 -0.000000 2 H -0.000000 0.675571 1.483542 -0.000000 -0.000008 0.000011 3 H -0.000000 0.675571 -1.483542 -0.000000 -0.000008 -0.000011 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 4 neb: final energy -75.973965694643852 neb: running bead 5 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.969D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 178555 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 952152 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9739629102 4.36D-04 2.72D-04 440.0 Total DFT energy = -75.973962910182 One electron energy = -122.088726843405 Coulomb energy = 44.824672646346 Exchange-Corr. energy = -7.540692231256 Nuclear repulsion energy = 8.830783518133 Numeric. integr. density = 10.000001612204 Total iterative time = 0.1s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.754206D-01 MO Center= 4.9D-08, -1.0D-01, 6.2D-10, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.685552 1 O s 1 -0.226397 1 O s 2 0.216803 1 O s Vector 3 Occ=2.000000D+00 E=-4.928653D-01 MO Center= 4.9D-08, -8.4D-02, 2.0D-10, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.407035 1 O pz 9 0.345904 1 O pz 10 0.231250 2 H s 12 -0.231250 3 H s 11 0.211098 2 H s 13 -0.211098 3 H s Vector 4 Occ=2.000000D+00 E=-3.262491D-01 MO Center= 1.7D-07, -4.2D-01, 9.9D-10, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 -0.475505 1 O s 8 0.473083 1 O py 4 0.436962 1 O py Vector 5 Occ=2.000000D+00 E=-2.566745D-01 MO Center= 1.1D-07, -3.3D-01, 9.2D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623435 1 O px 3 0.530490 1 O px Vector 6 Occ=0.000000D+00 E= 8.723178D-02 MO Center= -7.2D-08, 3.3D-01, -1.2D-09, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.947741 1 O s 11 -0.799803 2 H s 13 -0.799803 3 H s 8 0.472933 1 O py 4 0.268652 1 O py Vector 7 Occ=0.000000D+00 E= 1.768126D-01 MO Center= -5.2D-08, 2.6D-01, 6.7D-10, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.039887 2 H s 13 -1.039887 3 H s 9 -0.730255 1 O pz 5 -0.372775 1 O pz Vector 8 Occ=0.000000D+00 E= 9.142958D-01 MO Center= -2.2D-08, 1.5D-01, -3.1D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.938222 2 H s 12 -0.938222 3 H s 11 -0.829733 2 H s 13 0.829733 3 H s 9 -0.240395 1 O pz 5 -0.212622 1 O pz Vector 9 Occ=0.000000D+00 E= 9.735860D-01 MO Center= -6.8D-08, 3.0D-01, 2.2D-09, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.936781 2 H s 12 0.936781 3 H s 11 -0.577136 2 H s 13 -0.577136 3 H s 4 -0.316689 1 O py Vector 10 Occ=0.000000D+00 E= 1.438712D+00 MO Center= 1.2D-07, -3.3D-01, 9.2D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024562 1 O px 7 -0.970812 1 O px Vector 11 Occ=0.000000D+00 E= 1.527037D+00 MO Center= 1.6D-07, -4.9D-01, 1.1D-09, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.167630 1 O py 4 -0.985226 1 O py 10 -0.317141 2 H s 12 -0.317141 3 H s 6 0.156289 1 O s Vector 12 Occ=0.000000D+00 E= 1.645272D+00 MO Center= 1.4D-07, -3.9D-01, 1.1D-09, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.425171 1 O pz 5 -1.034525 1 O pz 11 -0.453941 2 H s 13 0.453941 3 H s 10 -0.204184 2 H s 12 0.204184 3 H s Vector 13 Occ=0.000000D+00 E= 2.729847D+00 MO Center= 6.7D-08, -1.4D-01, 5.8D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.926799 1 O s 2 -1.626736 1 O s 8 0.479441 1 O py 11 -0.340068 2 H s 13 -0.340068 3 H s 10 -0.277141 2 H s 12 -0.277141 3 H s 4 -0.154751 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.620956 0.000000 -0.000000 0.000383 -0.000000 2 H -0.000000 0.535611 1.486683 0.000000 -0.000191 0.000596 3 H -0.000000 0.535611 -1.486683 0.000000 -0.000191 -0.000596 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 5 neb: final energy -75.973962910182124 neb: running bead 6 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 3.562D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 148765 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 951939 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9739447080 1.21D-02 7.67D-03 440.6 2 -75.9739572149 3.35D-05 1.53D-05 440.9 Total DFT energy = -75.973957214857 One electron energy = -122.080163902455 Coulomb energy = 44.820969499451 Exchange-Corr. energy = -7.540325882622 Nuclear repulsion energy = 8.825563070769 Numeric. integr. density = 10.000001645648 Total iterative time = 0.6s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.750093D-01 MO Center= -1.9D-06, -1.8D-01, 5.1D-10, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.685807 1 O s 1 -0.226450 1 O s 2 0.216851 1 O s Vector 3 Occ=2.000000D+00 E=-4.929580D-01 MO Center= -1.7D-06, -1.6D-01, 9.6D-11, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.406869 1 O pz 9 0.345864 1 O pz 10 0.231165 2 H s 12 -0.231165 3 H s 11 0.211043 2 H s 13 -0.211043 3 H s Vector 4 Occ=2.000000D+00 E=-3.258673D-01 MO Center= -5.4D-06, -4.9D-01, 7.6D-10, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 -0.474944 1 O s 8 0.473432 1 O py 4 0.437124 1 O py Vector 5 Occ=2.000000D+00 E=-2.565763D-01 MO Center= -4.3D-06, -4.0D-01, 6.9D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623437 1 O px 3 0.530488 1 O px Vector 6 Occ=0.000000D+00 E= 8.704232D-02 MO Center= 2.7D-06, 2.5D-01, -1.3D-09, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.947375 1 O s 11 -0.799527 2 H s 13 -0.799527 3 H s 8 0.472524 1 O py 4 0.268578 1 O py Vector 7 Occ=0.000000D+00 E= 1.766833D-01 MO Center= 1.9D-06, 1.8D-01, 9.2D-10, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.038746 2 H s 13 -1.038746 3 H s 9 -0.730405 1 O pz 5 -0.372885 1 O pz Vector 8 Occ=0.000000D+00 E= 9.148579D-01 MO Center= 8.0D-07, 8.0D-02, -3.5D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.938242 2 H s 12 -0.938242 3 H s 11 -0.829474 2 H s 13 0.829474 3 H s 9 -0.239214 1 O pz 5 -0.213637 1 O pz Vector 9 Occ=0.000000D+00 E= 9.722218D-01 MO Center= 2.4D-06, 2.3D-01, 2.7D-09, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.936476 2 H s 12 0.936476 3 H s 11 -0.577935 2 H s 13 -0.577935 3 H s 4 -0.315165 1 O py Vector 10 Occ=0.000000D+00 E= 1.438779D+00 MO Center= -4.4D-06, -4.0D-01, 6.9D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024563 1 O px 7 -0.970811 1 O px Vector 11 Occ=0.000000D+00 E= 1.526672D+00 MO Center= -6.0D-06, -5.6D-01, 7.7D-10, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.166450 1 O py 4 -0.985681 1 O py 10 -0.315572 2 H s 12 -0.315572 3 H s 6 0.155776 1 O s Vector 12 Occ=0.000000D+00 E= 1.645820D+00 MO Center= -5.0D-06, -4.7D-01, 8.7D-10, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.425995 1 O pz 5 -1.034423 1 O pz 11 -0.452516 2 H s 13 0.452516 3 H s 10 -0.205775 2 H s 12 0.205775 3 H s Vector 13 Occ=0.000000D+00 E= 2.729192D+00 MO Center= -2.3D-06, -2.2D-01, 4.6D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.925481 1 O s 2 -1.626581 1 O s 8 0.477402 1 O py 11 -0.340063 2 H s 13 -0.340063 3 H s 10 -0.275914 2 H s 12 -0.275914 3 H s 4 -0.154282 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -0.000008 -0.761090 0.000000 -0.000000 0.000335 -0.000000 2 H 0.000004 0.393691 1.489366 0.000000 -0.000167 0.001275 3 H 0.000004 0.393691 -1.489366 0.000000 -0.000167 -0.001275 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 6 neb: final energy -75.973957214856568 neb: running bead 7 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 3.123D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 178474 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 951696 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9685037331 9.82D-03 6.02D-03 442.3 2 -75.9685143793 3.66D-05 1.55D-05 442.5 Total DFT energy = -75.968514379272 One electron energy = -122.168658588891 Coulomb energy = 44.916561024511 Exchange-Corr. energy = -7.545057262924 Nuclear repulsion energy = 8.828640448032 Numeric. integr. density = 9.999997281897 Total iterative time = 1.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.601822D-01 MO Center= 3.7D-08, -1.6D-01, 3.0D-10, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.689351 1 O s 1 -0.228126 1 O s 2 0.218450 1 O s Vector 3 Occ=2.000000D+00 E=-5.118587D-01 MO Center= 9.6D-08, -1.5D-01, -4.7D-11, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.401483 1 O pz 9 0.336708 1 O pz 10 0.234022 2 H s 12 -0.234022 3 H s 11 0.196081 2 H s 13 -0.196081 3 H s Vector 4 Occ=2.000000D+00 E=-2.951992D-01 MO Center= 5.5D-07, -4.6D-01, 3.0D-10, r^2= 6.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.510068 1 O py 4 0.454581 1 O py 6 -0.431122 1 O s Vector 5 Occ=2.000000D+00 E=-2.486589D-01 MO Center= 1.0D-07, -3.6D-01, 2.8D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.625739 1 O px 3 0.528054 1 O px Vector 6 Occ=0.000000D+00 E= 8.575263D-02 MO Center= 6.7D-09, 1.9D-01, -1.0D-09, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.989037 1 O s 11 -0.806582 2 H s 13 -0.806582 3 H s 8 0.420766 1 O py 4 0.241798 1 O py Vector 7 Occ=0.000000D+00 E= 1.866687D-01 MO Center= -1.3D-07, 1.6D-01, 1.0D-09, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.038069 2 H s 13 -1.038069 3 H s 9 -0.753295 1 O pz 5 -0.368849 1 O pz Vector 8 Occ=0.000000D+00 E= 9.095041D-01 MO Center= -6.9D-08, 2.1D-01, -2.7D-09, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.933281 2 H s 12 0.933281 3 H s 11 -0.598577 2 H s 13 -0.598577 3 H s 4 -0.216066 1 O py 8 -0.164271 1 O py Vector 9 Occ=0.000000D+00 E= 9.793425D-01 MO Center= -3.1D-08, 2.5D-02, 2.3D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.951460 2 H s 12 -0.951460 3 H s 11 -0.763854 2 H s 13 0.763854 3 H s 5 -0.295333 1 O pz 9 -0.248974 1 O pz Vector 10 Occ=0.000000D+00 E= 1.446250D+00 MO Center= 2.8D-08, -3.6D-01, 2.8D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.025820 1 O px 7 -0.969328 1 O px Vector 11 Occ=0.000000D+00 E= 1.498716D+00 MO Center= 1.4D-07, -4.7D-01, 2.9D-10, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.100584 1 O py 4 1.011299 1 O py 10 0.210342 2 H s 12 0.210342 3 H s 6 -0.167280 1 O s Vector 12 Occ=0.000000D+00 E= 1.697112D+00 MO Center= 3.2D-07, -4.5D-01, 3.2D-10, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.532690 1 O pz 5 -1.026018 1 O pz 11 -0.421458 2 H s 13 0.421458 3 H s 10 -0.311088 2 H s 12 0.311088 3 H s Vector 13 Occ=0.000000D+00 E= 2.712743D+00 MO Center= 3.0D-07, -2.1D-01, 2.6D-10, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.909549 1 O s 2 -1.628108 1 O s 11 -0.363014 2 H s 13 -0.363014 3 H s 8 0.355090 1 O py 10 -0.207724 2 H s 12 -0.207724 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.671202 0.000000 0.000000 0.028698 -0.000000 2 H -0.000000 0.289587 1.613845 -0.000000 -0.014349 0.018495 3 H -0.000000 0.289587 -1.613845 -0.000000 -0.014349 -0.018495 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 7 neb: final energy -75.968514379272378 neb: running bead 8 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.939D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 178447 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 951584 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9538817387 1.05D-02 6.69D-03 444.1 2 -75.9538973461 5.49D-05 2.51D-05 444.4 Total DFT energy = -75.953897346105 One electron energy = -122.543458811944 Coulomb energy = 45.166707002040 Exchange-Corr. energy = -7.560992948000 Nuclear repulsion energy = 8.983847411800 Numeric. integr. density = 10.000000803076 Total iterative time = 1.7s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.480785D-01 MO Center= -5.3D-08, -9.1D-02, 1.7D-09, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.687166 1 O s 1 -0.229207 1 O s 2 0.219470 1 O s Vector 3 Occ=2.000000D+00 E=-5.334223D-01 MO Center= 4.3D-08, -9.4D-02, -8.8D-10, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.399318 1 O pz 9 0.328467 1 O pz 10 0.237391 2 H s 12 -0.237391 3 H s 11 0.179866 2 H s 13 -0.179866 3 H s Vector 4 Occ=2.000000D+00 E=-2.631740D-01 MO Center= 8.0D-07, -3.7D-01, 6.3D-10, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.556161 1 O py 4 0.477038 1 O py 6 -0.360413 1 O s Vector 5 Occ=2.000000D+00 E=-2.394915D-01 MO Center= -4.2D-07, -2.5D-01, 7.8D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.629253 1 O px 3 0.524328 1 O px Vector 6 Occ=0.000000D+00 E= 8.676177D-02 MO Center= -1.4D-07, 1.6D-01, -6.4D-09, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.059980 1 O s 11 -0.816412 2 H s 13 -0.816412 3 H s 8 0.337991 1 O py 4 0.195045 1 O py Vector 7 Occ=0.000000D+00 E= 2.027892D-01 MO Center= -7.3D-08, 1.6D-01, 7.7D-09, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.071876 2 H s 13 -1.071876 3 H s 9 -0.778292 1 O pz 5 -0.356837 1 O pz Vector 8 Occ=0.000000D+00 E= 8.519140D-01 MO Center= -4.6D-07, 2.0D-01, -7.4D-09, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.924895 2 H s 12 0.924895 3 H s 11 -0.615265 2 H s 13 -0.615265 3 H s 8 -0.165010 1 O py Vector 9 Occ=0.000000D+00 E= 1.072944D+00 MO Center= -4.6D-09, 1.0D-02, 5.2D-09, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.959827 2 H s 12 -0.959827 3 H s 11 -0.690109 2 H s 13 0.690109 3 H s 5 -0.407269 1 O pz 9 -0.256770 1 O pz Vector 10 Occ=0.000000D+00 E= 1.455738D+00 MO Center= 6.1D-07, -2.5D-01, 7.8D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.027729 1 O px 7 -0.967051 1 O px Vector 11 Occ=0.000000D+00 E= 1.480503D+00 MO Center= 9.8D-08, -3.2D-01, 7.3D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.039185 1 O py 4 1.025164 1 O py 6 -0.165440 1 O s Vector 12 Occ=0.000000D+00 E= 1.779584D+00 MO Center= 1.7D-07, -3.7D-01, 4.3D-10, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.705439 1 O pz 5 -1.003791 1 O pz 10 -0.457481 2 H s 12 0.457481 3 H s 11 -0.418871 2 H s 13 0.418871 3 H s Vector 13 Occ=0.000000D+00 E= 2.711286D+00 MO Center= 5.3D-08, -1.5D-01, 1.2D-09, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.915878 1 O s 2 -1.630587 1 O s 11 -0.390629 2 H s 13 -0.390629 3 H s 8 0.239536 1 O py 10 -0.151403 2 H s 12 -0.151403 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 -0.474205 0.000000 0.000000 0.059303 0.000000 2 H -0.000000 0.238145 1.697955 -0.000000 -0.029651 0.017670 3 H -0.000000 0.238145 -1.697955 -0.000000 -0.029651 -0.017670 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 8 neb: final energy -75.953897346104768 neb: running bead 9 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 3.200D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 148672 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 792778 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9350722486 7.25D-03 5.05D-03 446.1 2 -75.9350810230 3.92D-05 1.98D-05 446.4 Total DFT energy = -75.935081022999 One electron energy = -122.933743310246 Coulomb energy = 45.422609097769 Exchange-Corr. energy = -7.575815752025 Nuclear repulsion energy = 9.151868941503 Numeric. integr. density = 10.000001767650 Total iterative time = 1.8s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.343380D-01 MO Center= 9.6D-08, -4.5D-02, -7.7D-11, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.684680 1 O s 1 -0.230493 1 O s 2 0.220683 1 O s Vector 3 Occ=2.000000D+00 E=-5.503050D-01 MO Center= 1.6D-07, -5.8D-02, 6.8D-11, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.398871 1 O pz 9 0.325338 1 O pz 10 0.238065 2 H s 12 -0.238065 3 H s 11 0.166035 2 H s 13 -0.166035 3 H s Vector 4 Occ=2.000000D+00 E=-2.381311D-01 MO Center= 1.0D-06, -2.6D-01, 5.6D-11, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.602706 1 O py 4 0.500631 1 O py 6 -0.242079 1 O s Vector 5 Occ=2.000000D+00 E=-2.308116D-01 MO Center= 1.7D-07, -1.5D-01, 1.6D-11, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.632748 1 O px 3 0.520606 1 O px Vector 6 Occ=0.000000D+00 E= 8.852060D-02 MO Center= -2.8D-07, 1.1D-01, 3.6D-10, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.131371 1 O s 11 -0.821337 2 H s 13 -0.821337 3 H s 8 0.219712 1 O py 10 -0.165081 2 H s 12 -0.165081 3 H s Vector 7 Occ=0.000000D+00 E= 2.163477D-01 MO Center= -3.3D-07, 1.2D-01, -5.1D-10, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.106539 2 H s 13 -1.106539 3 H s 9 -0.798558 1 O pz 5 -0.342764 1 O pz Vector 8 Occ=0.000000D+00 E= 8.054621D-01 MO Center= -4.1D-07, 1.4D-01, 2.8D-10, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.910793 2 H s 12 0.910793 3 H s 11 -0.635394 2 H s 13 -0.635394 3 H s Vector 9 Occ=0.000000D+00 E= 1.173144D+00 MO Center= 1.5D-09, -2.5D-04, -2.1D-10, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.943152 2 H s 12 -0.943152 3 H s 11 -0.640657 2 H s 13 0.640657 3 H s 5 -0.536204 1 O pz 9 -0.199218 1 O pz Vector 10 Occ=0.000000D+00 E= 1.464952D+00 MO Center= 5.6D-07, -1.5D-01, 1.6D-11, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.029620 1 O px 7 -0.964768 1 O px Vector 11 Occ=0.000000D+00 E= 1.473284D+00 MO Center= 3.9D-07, -2.0D-01, 3.1D-11, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.029977 1 O py 8 -0.991335 1 O py Vector 12 Occ=0.000000D+00 E= 1.897826D+00 MO Center= 7.8D-07, -2.7D-01, 9.7D-11, r^2= 9.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.920799 1 O pz 5 -0.960089 1 O pz 10 -0.642681 2 H s 12 0.642681 3 H s 11 -0.425056 2 H s 13 0.425056 3 H s Vector 13 Occ=0.000000D+00 E= 2.717466D+00 MO Center= 2.9D-07, -9.9D-02, -3.4D-11, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.924044 1 O s 2 -1.631438 1 O s 11 -0.413593 2 H s 13 -0.413593 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000001 -0.289686 0.000000 -0.000000 0.059262 -0.000000 2 H -0.000000 0.145639 1.751278 0.000000 -0.029631 0.008393 3 H -0.000000 0.145639 -1.751278 0.000000 -0.029631 -0.008393 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 9 neb: final energy -75.935081022999185 neb: running bead 10 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 3.249D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 178350 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 951058 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9222842949 3.15D-03 2.30D-03 447.6 2 -75.9222859616 9.70D-06 5.02D-06 447.9 Total DFT energy = -75.922285961578 One electron energy = -123.161464173348 Coulomb energy = 45.571143938598 Exchange-Corr. energy = -7.583460169618 Nuclear repulsion energy = 9.251494442790 Numeric. integr. density = 10.000000638067 Total iterative time = 1.3s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.241036D-01 MO Center= 2.1D-07, -1.3D-02, 6.2D-11, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.683941 1 O s 1 -0.231635 1 O s 2 0.221828 1 O s Vector 3 Occ=2.000000D+00 E=-5.590386D-01 MO Center= 3.3D-07, -2.0D-02, 6.7D-12, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.399129 1 O pz 9 0.326585 1 O pz 10 0.236696 2 H s 12 -0.236696 3 H s 11 0.157614 2 H s 13 -0.157614 3 H s Vector 4 Occ=2.000000D+00 E=-2.266842D-01 MO Center= 2.4D-06, -9.5D-02, 5.3D-11, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.631081 1 O py 4 0.515919 1 O py Vector 5 Occ=2.000000D+00 E=-2.259715D-01 MO Center= 6.5D-08, -5.3D-02, 3.9D-11, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.634780 1 O px 3 0.518434 1 O px Vector 6 Occ=0.000000D+00 E= 9.036943D-02 MO Center= -6.4D-07, 3.9D-02, -4.9D-10, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.174125 1 O s 11 -0.822027 2 H s 13 -0.822027 3 H s 10 -0.178701 2 H s 12 -0.178701 3 H s Vector 7 Occ=0.000000D+00 E= 2.236217D-01 MO Center= -7.2D-07, 4.4D-02, 4.5D-10, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.126145 2 H s 13 -1.126145 3 H s 9 -0.810102 1 O pz 5 -0.333741 1 O pz Vector 8 Occ=0.000000D+00 E= 7.814345D-01 MO Center= -8.8D-07, 5.5D-02, -2.0D-10, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.900477 2 H s 12 0.900477 3 H s 11 -0.650443 2 H s 13 -0.650443 3 H s Vector 9 Occ=0.000000D+00 E= 1.235707D+00 MO Center= 9.3D-09, -4.9D-04, 1.4D-10, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.912278 2 H s 12 -0.912278 3 H s 5 -0.624275 1 O pz 11 -0.622884 2 H s 13 0.622884 3 H s Vector 10 Occ=0.000000D+00 E= 1.470186D+00 MO Center= 1.1D-06, -5.3D-02, 3.9D-11, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.030715 1 O px 7 -0.963432 1 O px Vector 11 Occ=0.000000D+00 E= 1.471142D+00 MO Center= 9.2D-07, -6.8D-02, 4.4D-11, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.030826 1 O py 8 -0.966558 1 O py Vector 12 Occ=0.000000D+00 E= 2.005479D+00 MO Center= 1.8D-06, -1.1D-01, 2.8D-11, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 2.081727 1 O pz 5 -0.918780 1 O pz 10 -0.782982 2 H s 12 0.782982 3 H s 11 -0.433570 2 H s 13 0.433570 3 H s Vector 13 Occ=0.000000D+00 E= 2.723013D+00 MO Center= 5.6D-07, -3.5D-02, 5.6D-11, r^2= 8.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.928939 1 O s 2 -1.631532 1 O s 11 -0.426409 2 H s 13 -0.426409 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000002 -0.100175 0.000000 -0.000000 0.024769 0.000000 2 H -0.000001 0.050304 1.777330 0.000000 -0.012384 0.000255 3 H -0.000001 0.050304 -1.777330 0.000000 -0.012384 -0.000255 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.02 | ---------------------------------------- | WALL | 0.00 | 0.02 | ---------------------------------------- neb: finished bead 10 neb: final energy -75.922285961577970 neb: running bead 11 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 3.237D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 178304 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 950814 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9219267796 2.77D-04 1.99D-04 448.3 Total DFT energy = -75.921926779584 One electron energy = -123.167816437534 Coulomb energy = 45.575180983075 Exchange-Corr. energy = -7.583659120349 Nuclear repulsion energy = 9.254367795224 Numeric. integr. density = 10.000000768300 Total iterative time = 0.3s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.238127D-01 MO Center= 2.5D-07, 1.2D-02, 2.0D-11, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.683927 1 O s 1 -0.231671 1 O s 2 0.221865 1 O s Vector 3 Occ=2.000000D+00 E=-5.592782D-01 MO Center= 3.3D-07, 1.8D-02, 2.0D-11, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.399143 1 O pz 9 0.326662 1 O pz 10 0.236636 2 H s 12 -0.236636 3 H s 11 0.157372 2 H s 13 -0.157372 3 H s Vector 4 Occ=2.000000D+00 E=-2.264275D-01 MO Center= 2.2D-06, 8.6D-02, -2.0D-11, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.631855 1 O py 4 0.516347 1 O py Vector 5 Occ=2.000000D+00 E=-2.258535D-01 MO Center= 1.8D-07, 4.8D-02, -1.0D-11, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.634835 1 O px 3 0.518376 1 O px Vector 6 Occ=0.000000D+00 E= 9.044243D-02 MO Center= -6.5D-07, -3.5D-02, -1.4D-10, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.175314 1 O s 11 -0.822041 2 H s 13 -0.822041 3 H s 10 -0.179055 2 H s 12 -0.179055 3 H s Vector 7 Occ=0.000000D+00 E= 2.238155D-01 MO Center= -7.1D-07, -3.9D-02, 1.1D-10, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.126689 2 H s 13 -1.126689 3 H s 9 -0.810417 1 O pz 5 -0.333487 1 O pz Vector 8 Occ=0.000000D+00 E= 7.808270D-01 MO Center= -8.5D-07, -4.9D-02, -1.9D-11, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.900189 2 H s 12 0.900189 3 H s 11 -0.650859 2 H s 13 -0.650859 3 H s Vector 9 Occ=0.000000D+00 E= 1.237440D+00 MO Center= 9.3D-09, 3.9D-04, 3.8D-11, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.911167 2 H s 12 -0.911167 3 H s 5 -0.626770 1 O pz 11 -0.622518 2 H s 13 0.622518 3 H s Vector 10 Occ=0.000000D+00 E= 1.470317D+00 MO Center= 9.2D-07, 4.8D-02, -1.0D-11, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.030744 1 O px 7 -0.963396 1 O px Vector 11 Occ=0.000000D+00 E= 1.471089D+00 MO Center= 1.1D-06, 6.1D-02, -1.5D-11, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.030835 1 O py 8 -0.965919 1 O py Vector 12 Occ=0.000000D+00 E= 2.008985D+00 MO Center= 1.7D-06, 9.6D-02, -3.3D-11, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 2.086569 1 O pz 5 -0.917471 1 O pz 10 -0.787162 2 H s 12 0.787162 3 H s 11 -0.433930 2 H s 13 0.433930 3 H s Vector 13 Occ=0.000000D+00 E= 2.723182D+00 MO Center= 5.6D-07, 3.1D-02, -1.5D-12, r^2= 8.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.929105 1 O s 2 -1.631538 1 O s 11 -0.426767 2 H s 13 -0.426767 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000002 0.089943 -0.000000 -0.000000 -0.022293 0.000000 2 H -0.000001 -0.045304 1.777961 0.000000 0.011146 -0.000018 3 H -0.000001 -0.045304 -1.777961 0.000000 0.011146 0.000018 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 11 neb: final energy -75.921926779584297 neb: running bead 12 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 3.180D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 148558 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1188300 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9339996455 3.82D-03 2.69D-03 449.4 2 -75.9340020928 1.81D-05 1.03D-05 449.8 Total DFT energy = -75.934002092793 One electron energy = -122.955536334403 Coulomb energy = 45.436571003352 Exchange-Corr. energy = -7.576596474540 Nuclear repulsion energy = 9.161559712799 Numeric. integr. density = 10.000001905649 Total iterative time = 1.3s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.335480D-01 MO Center= 8.2D-08, 4.3D-02, 8.7D-12, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.684565 1 O s 1 -0.230578 1 O s 2 0.220769 1 O s Vector 3 Occ=2.000000D+00 E=-5.511496D-01 MO Center= 1.5D-07, 5.5D-02, -1.7D-10, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.398899 1 O pz 9 0.325319 1 O pz 10 0.238023 2 H s 12 -0.238023 3 H s 11 0.165286 2 H s 13 -0.165286 3 H s Vector 4 Occ=2.000000D+00 E=-2.370207D-01 MO Center= 9.8D-07, 2.5D-01, -1.1D-10, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.605195 1 O py 4 0.501938 1 O py 6 0.233139 1 O s Vector 5 Occ=2.000000D+00 E=-2.303842D-01 MO Center= 1.3D-07, 1.5D-01, -4.9D-11, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.632930 1 O px 3 0.520412 1 O px Vector 6 Occ=0.000000D+00 E= 8.870389D-02 MO Center= -2.3D-07, -1.0D-01, 4.1D-10, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.135289 1 O s 11 -0.821555 2 H s 13 -0.821555 3 H s 8 -0.211298 1 O py 10 -0.166252 2 H s 12 -0.166252 3 H s Vector 7 Occ=0.000000D+00 E= 2.170309D-01 MO Center= -3.0D-07, -1.1D-01, -1.4D-10, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.108423 2 H s 13 -1.108423 3 H s 9 -0.799577 1 O pz 5 -0.341959 1 O pz Vector 8 Occ=0.000000D+00 E= 8.032749D-01 MO Center= -3.3D-07, -1.4D-01, 9.5D-11, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.909970 2 H s 12 0.909970 3 H s 11 -0.636494 2 H s 13 -0.636494 3 H s Vector 9 Occ=0.000000D+00 E= 1.178744D+00 MO Center= 1.9D-09, 3.8D-04, -9.0D-11, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.941256 2 H s 12 -0.941256 3 H s 11 -0.638645 2 H s 13 0.638645 3 H s 5 -0.543704 1 O pz 9 -0.193825 1 O pz Vector 10 Occ=0.000000D+00 E= 1.465418D+00 MO Center= 4.7D-07, 1.5D-01, -4.9D-11, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.029718 1 O px 7 -0.964649 1 O px Vector 11 Occ=0.000000D+00 E= 1.473050D+00 MO Center= 3.3D-07, 1.9D-01, -6.2D-11, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.030099 1 O py 8 -0.989065 1 O py Vector 12 Occ=0.000000D+00 E= 1.905763D+00 MO Center= 7.2D-07, 2.6D-01, -8.9D-11, r^2= 9.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.934017 1 O pz 5 -0.956922 1 O pz 10 -0.654078 2 H s 12 0.654078 3 H s 11 -0.425738 2 H s 13 0.425738 3 H s Vector 13 Occ=0.000000D+00 E= 2.717962D+00 MO Center= 2.8D-07, 9.5D-02, -3.3D-11, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.924626 1 O s 2 -1.631481 1 O s 11 -0.414802 2 H s 13 -0.414802 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000001 0.277752 -0.000000 -0.000000 -0.057982 0.000000 2 H -0.000000 -0.139784 1.753504 0.000000 0.028991 0.007661 3 H -0.000000 -0.139784 -1.753504 0.000000 0.028991 -0.007661 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 12 neb: final energy -75.934002092792980 neb: running bead 13 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.915D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 222939 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1188898 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9523831164 6.73D-03 4.35D-03 450.2 2 -75.9523896599 3.25D-05 1.62D-05 450.5 Total DFT energy = -75.952389659882 One electron energy = -122.578736008634 Coulomb energy = 45.189726502832 Exchange-Corr. energy = -7.562413595382 Nuclear repulsion energy = 8.999033441301 Numeric. integr. density = 10.000000518870 Total iterative time = 0.4s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.470172D-01 MO Center= -5.5D-08, 8.7D-02, -1.1D-09, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.686909 1 O s 1 -0.229300 1 O s 2 0.219558 1 O s Vector 3 Occ=2.000000D+00 E=-5.350811D-01 MO Center= 3.8D-08, 9.1D-02, 7.3D-10, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.399242 1 O pz 9 0.327970 1 O pz 10 0.237579 2 H s 12 -0.237579 3 H s 11 0.178586 2 H s 13 -0.178586 3 H s Vector 4 Occ=2.000000D+00 E=-2.607158D-01 MO Center= 7.7D-07, 3.7D-01, -3.1D-10, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.560195 1 O py 4 0.479032 1 O py 6 0.352622 1 O s Vector 5 Occ=2.000000D+00 E=-2.387180D-01 MO Center= -4.2D-07, 2.4D-01, -4.9D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.629561 1 O px 3 0.524000 1 O px Vector 6 Occ=0.000000D+00 E= 8.689948D-02 MO Center= -1.3D-07, -1.6D-01, 3.1D-09, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.066312 1 O s 11 -0.817075 2 H s 13 -0.817075 3 H s 8 -0.329598 1 O py 4 -0.190237 1 O py Vector 7 Occ=0.000000D+00 E= 2.040899D-01 MO Center= -6.6D-08, -1.6D-01, -4.2D-09, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.075075 2 H s 13 -1.075075 3 H s 9 -0.780199 1 O pz 5 -0.355644 1 O pz Vector 8 Occ=0.000000D+00 E= 8.475059D-01 MO Center= -3.7D-07, -2.0D-01, 4.2D-09, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.923866 2 H s 12 0.923866 3 H s 11 -0.616765 2 H s 13 -0.616765 3 H s 8 0.163144 1 O py Vector 9 Occ=0.000000D+00 E= 1.081520D+00 MO Center= -3.5D-09, -8.8D-03, -2.7D-09, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.959661 2 H s 12 -0.959661 3 H s 11 -0.684736 2 H s 13 0.684736 3 H s 5 -0.417735 1 O pz 9 -0.255045 1 O pz Vector 10 Occ=0.000000D+00 E= 1.456556D+00 MO Center= 4.9D-07, 2.4D-01, -4.9D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.027896 1 O px 7 -0.966850 1 O px Vector 11 Occ=0.000000D+00 E= 1.479559D+00 MO Center= 1.2D-07, 3.1D-01, -4.4D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.034567 1 O py 4 1.025834 1 O py 6 0.163688 1 O s Vector 12 Occ=0.000000D+00 E= 1.788035D+00 MO Center= 1.6D-07, 3.7D-01, -3.2D-10, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.722380 1 O pz 5 -1.000981 1 O pz 10 -0.471763 2 H s 12 0.471763 3 H s 11 -0.419258 2 H s 13 0.419258 3 H s Vector 13 Occ=0.000000D+00 E= 2.711637D+00 MO Center= 3.9D-08, 1.5D-01, -7.0D-10, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.916674 1 O s 2 -1.630727 1 O s 11 -0.392813 2 H s 13 -0.392813 3 H s 8 -0.230440 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 0.459358 -0.000000 0.000000 -0.060796 -0.000000 2 H -0.000000 -0.231006 1.703335 -0.000000 0.030398 0.017057 3 H -0.000000 -0.231006 -1.703335 -0.000000 0.030398 -0.017057 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.02 | ---------------------------------------- | WALL | 0.00 | 0.02 | ---------------------------------------- neb: finished bead 13 neb: final energy -75.952389659882499 neb: running bead 14 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.503D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223146 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1190023 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9672247278 6.54D-03 3.98D-03 451.2 2 -75.9672296013 2.40D-05 1.21D-05 451.5 Total DFT energy = -75.967229601277 One electron energy = -122.197287869648 Coulomb energy = 44.937808762699 Exchange-Corr. energy = -7.546344853300 Nuclear repulsion energy = 8.838594358971 Numeric. integr. density = 9.999997504353 Total iterative time = 0.8s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.586335D-01 MO Center= 2.2D-08, 1.6D-01, -5.5D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.689363 1 O s 1 -0.228272 1 O s 2 0.218590 1 O s Vector 3 Occ=2.000000D+00 E=-5.142537D-01 MO Center= -5.2D-09, 1.4D-01, 9.1D-12, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.401040 1 O pz 9 0.335677 1 O pz 10 0.234394 2 H s 12 -0.234394 3 H s 11 0.194268 2 H s 13 -0.194268 3 H s Vector 4 Occ=2.000000D+00 E=-2.913944D-01 MO Center= -9.5D-08, 4.6D-01, -7.2D-10, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.514974 1 O py 4 0.456942 1 O py 6 0.424752 1 O s Vector 5 Occ=2.000000D+00 E=-2.476190D-01 MO Center= 4.3D-08, 3.5D-01, -6.2D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.626094 1 O px 3 0.527679 1 O px Vector 6 Occ=0.000000D+00 E= 8.564614D-02 MO Center= 1.2D-08, -1.9D-01, 1.6D-09, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.995717 1 O s 11 -0.807496 2 H s 13 -0.807496 3 H s 8 -0.412916 1 O py 4 -0.237530 1 O py Vector 7 Occ=0.000000D+00 E= 1.883101D-01 MO Center= 7.2D-09, -1.5D-01, -1.4D-09, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.040433 2 H s 13 -1.040433 3 H s 9 -0.756212 1 O pz 5 -0.367872 1 O pz Vector 8 Occ=0.000000D+00 E= 9.022679D-01 MO Center= -6.2D-09, -2.1D-01, 3.6D-09, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.932521 2 H s 12 0.932521 3 H s 11 -0.600902 2 H s 13 -0.600902 3 H s 4 0.204882 1 O py 8 0.165652 1 O py Vector 9 Occ=0.000000D+00 E= 9.886814D-01 MO Center= 1.6D-09, -2.0D-02, -2.8D-09, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.952821 2 H s 12 -0.952821 3 H s 11 -0.755457 2 H s 13 0.755457 3 H s 5 -0.306846 1 O pz 9 -0.250355 1 O pz Vector 10 Occ=0.000000D+00 E= 1.447281D+00 MO Center= 2.8D-09, 3.5D-01, -6.2D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.026013 1 O px 7 -0.969099 1 O px Vector 11 Occ=0.000000D+00 E= 1.495990D+00 MO Center= -4.2D-08, 4.5D-01, -7.0D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.093018 1 O py 4 1.013515 1 O py 10 -0.198540 2 H s 12 -0.198540 3 H s 6 0.168171 1 O s Vector 12 Occ=0.000000D+00 E= 1.705066D+00 MO Center= -1.8D-08, 4.5D-01, -7.4D-10, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.549087 1 O pz 5 -1.024339 1 O pz 11 -0.419525 2 H s 13 0.419525 3 H s 10 -0.325896 2 H s 12 0.325896 3 H s Vector 13 Occ=0.000000D+00 E= 2.711695D+00 MO Center= 3.5D-09, 2.1D-01, -5.0D-10, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.909051 1 O s 2 -1.628330 1 O s 11 -0.365979 2 H s 13 -0.365979 3 H s 8 -0.341042 1 O py 10 -0.200413 2 H s 12 -0.200413 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -0.000000 0.656354 -0.000000 0.000000 -0.032643 0.000000 2 H 0.000000 -0.277885 1.626233 -0.000000 0.016321 0.019434 3 H 0.000000 -0.277885 -1.626233 -0.000000 0.016321 -0.019434 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 14 neb: final energy -75.967229601276998 neb: running bead 15 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.614D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223148 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1190033 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9737314082 9.79D-03 6.14D-03 452.3 2 -75.9737399879 2.80D-05 1.38D-05 452.7 Total DFT energy = -75.973739987870 One electron energy = -122.086032890375 Coulomb energy = 44.831793297555 Exchange-Corr. energy = -7.540790648017 Nuclear repulsion energy = 8.821290252968 Numeric. integr. density = 10.000001000149 Total iterative time = 0.9s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.724174D-01 MO Center= -2.5D-08, 1.7D-01, -3.9D-10, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.686727 1 O s 1 -0.226783 1 O s 2 0.217163 1 O s Vector 3 Occ=2.000000D+00 E=-4.962529D-01 MO Center= 1.1D-08, 1.5D-01, 2.7D-10, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.405818 1 O pz 9 0.344135 1 O pz 10 0.231740 2 H s 12 -0.231740 3 H s 11 0.208326 2 H s 13 -0.208326 3 H s Vector 4 Occ=2.000000D+00 E=-3.208064D-01 MO Center= 1.8D-07, 4.8D-01, 1.3D-10, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.479302 1 O py 6 0.468283 1 O s 4 0.439914 1 O py Vector 5 Occ=2.000000D+00 E=-2.553435D-01 MO Center= -8.8D-08, 3.9D-01, -1.1D-11, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623768 1 O px 3 0.530138 1 O px Vector 6 Occ=0.000000D+00 E= 8.705526D-02 MO Center= -3.8D-08, -2.5D-01, 2.3D-09, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.953752 1 O s 11 -0.801156 2 H s 13 -0.801156 3 H s 8 -0.465047 1 O py 4 -0.264752 1 O py Vector 7 Occ=0.000000D+00 E= 1.781045D-01 MO Center= -1.2D-08, -1.8D-01, -2.9D-09, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.036796 2 H s 13 -1.036796 3 H s 9 -0.734230 1 O pz 5 -0.372556 1 O pz Vector 8 Occ=0.000000D+00 E= 9.244638D-01 MO Center= -4.6D-09, -7.6D-02, 1.1D-08, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.940857 2 H s 12 -0.940857 3 H s 11 -0.818172 2 H s 13 0.818172 3 H s 9 -0.242007 1 O pz 5 -0.225743 1 O pz Vector 9 Occ=0.000000D+00 E= 9.620019D-01 MO Center= 2.3D-08, -2.3D-01, -1.0D-08, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.936687 2 H s 12 0.936687 3 H s 11 -0.580930 2 H s 13 -0.580930 3 H s 4 0.297921 1 O py Vector 10 Occ=0.000000D+00 E= 1.439918D+00 MO Center= 5.8D-09, 3.9D-01, -1.1D-11, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024744 1 O px 7 -0.970598 1 O px Vector 11 Occ=0.000000D+00 E= 1.521271D+00 MO Center= 7.9D-08, 5.4D-01, 3.1D-10, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.155171 1 O py 4 -0.990943 1 O py 10 0.297060 2 H s 12 0.297060 3 H s 6 -0.158574 1 O s Vector 12 Occ=0.000000D+00 E= 1.652759D+00 MO Center= 3.1D-08, 4.6D-01, -7.5D-11, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.441239 1 O pz 5 -1.033592 1 O pz 11 -0.446423 2 H s 13 0.446423 3 H s 10 -0.221256 2 H s 12 0.221256 3 H s Vector 13 Occ=0.000000D+00 E= 2.725951D+00 MO Center= -1.6D-08, 2.1D-01, -2.1D-10, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.922420 1 O s 2 -1.627006 1 O s 8 -0.456312 1 O py 11 -0.344127 2 H s 13 -0.344127 3 H s 10 -0.263695 2 H s 12 -0.263695 3 H s Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 0.736438 -0.000000 0.000000 -0.004662 -0.000000 2 H -0.000000 -0.388201 1.512045 -0.000000 0.002331 0.004950 3 H -0.000000 -0.388201 -1.512045 -0.000000 0.002331 -0.004950 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 15 neb: final energy -75.973739987869862 neb: running bead 16 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 3.201D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223146 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1190023 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9739623152 5.02D-04 3.09D-04 453.7 2 -75.9739623382 1.52D-05 6.38D-06 453.9 Total DFT energy = -75.973962338247 One electron energy = -122.089350001524 Coulomb energy = 44.824997046250 Exchange-Corr. energy = -7.540721932714 Nuclear repulsion energy = 8.831112549741 Numeric. integr. density = 10.000001619320 Total iterative time = 1.0s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.754159D-01 MO Center= 9.1D-08, 1.0D-01, 5.2D-10, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.685576 1 O s 1 -0.226403 1 O s 2 0.216808 1 O s Vector 3 Occ=2.000000D+00 E=-4.929413D-01 MO Center= 1.3D-07, 8.3D-02, 1.2D-09, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.407014 1 O pz 9 0.345878 1 O pz 10 0.231240 2 H s 12 -0.231240 3 H s 11 0.211082 2 H s 13 -0.211082 3 H s Vector 4 Occ=2.000000D+00 E=-3.261923D-01 MO Center= 5.3D-07, 4.2D-01, 2.9D-09, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.475476 1 O s 8 0.473111 1 O py 4 0.436995 1 O py Vector 5 Occ=2.000000D+00 E=-2.566771D-01 MO Center= 2.3D-07, 3.3D-01, 2.2D-09, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623436 1 O px 3 0.530489 1 O px Vector 6 Occ=0.000000D+00 E= 8.724536D-02 MO Center= -1.1D-07, -3.3D-01, 3.3D-09, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.947857 1 O s 11 -0.799852 2 H s 13 -0.799852 3 H s 8 -0.472840 1 O py 4 -0.268610 1 O py Vector 7 Occ=0.000000D+00 E= 1.768475D-01 MO Center= -1.4D-07, -2.6D-01, -6.3D-09, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.039920 2 H s 13 -1.039920 3 H s 9 -0.730329 1 O pz 5 -0.372773 1 O pz Vector 8 Occ=0.000000D+00 E= 9.144515D-01 MO Center= -5.8D-08, -1.5D-01, 8.9D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.938286 2 H s 12 -0.938286 3 H s 11 -0.829505 2 H s 13 0.829505 3 H s 9 -0.240546 1 O pz 5 -0.212780 1 O pz Vector 9 Occ=0.000000D+00 E= 9.734793D-01 MO Center= -7.9D-08, -3.0D-01, -1.0D-08, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.936805 2 H s 12 0.936805 3 H s 11 -0.577143 2 H s 13 -0.577143 3 H s 4 0.316470 1 O py Vector 10 Occ=0.000000D+00 E= 1.438712D+00 MO Center= 1.5D-07, 3.3D-01, 2.2D-09, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024563 1 O px 7 -0.970812 1 O px Vector 11 Occ=0.000000D+00 E= 1.526924D+00 MO Center= 3.6D-07, 4.9D-01, 3.4D-09, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.167492 1 O py 4 -0.985294 1 O py 10 0.316868 2 H s 12 0.316868 3 H s 6 -0.156380 1 O s Vector 12 Occ=0.000000D+00 E= 1.645353D+00 MO Center= 3.7D-07, 3.9D-01, 2.5D-09, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.425425 1 O pz 5 -1.034520 1 O pz 11 -0.453930 2 H s 13 0.453930 3 H s 10 -0.204383 2 H s 12 0.204383 3 H s Vector 13 Occ=0.000000D+00 E= 2.729811D+00 MO Center= 2.4D-07, 1.4D-01, 9.2D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.926844 1 O s 2 -1.626759 1 O s 8 -0.479154 1 O py 11 -0.340161 2 H s 13 -0.340161 3 H s 10 -0.276975 2 H s 12 -0.276975 3 H s 4 0.154639 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000001 0.620107 0.000000 0.000000 -0.000553 -0.000000 2 H -0.000000 -0.535958 1.486962 -0.000000 0.000276 0.000619 3 H -0.000000 -0.535958 -1.486962 -0.000000 0.000276 -0.000619 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.03 | ---------------------------------------- | WALL | 0.00 | 0.04 | ---------------------------------------- neb: finished bead 16 neb: final energy -75.973962338247389 neb: running bead 17 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 3.101D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223135 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1189962 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9739656866 2.67D-04 1.63D-04 454.4 Total DFT energy = -75.973965686592 One electron energy = -122.090566102754 Coulomb energy = 44.824595629242 Exchange-Corr. energy = -7.540748772334 Nuclear repulsion energy = 8.832753559254 Numeric. integr. density = 10.000001558699 Total iterative time = 0.2s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.758098D-01 MO Center= 1.0D-07, 3.0D-02, 6.3D-10, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.685394 1 O s 1 -0.226349 1 O s 2 0.216758 1 O s Vector 3 Occ=2.000000D+00 E=-4.925038D-01 MO Center= 8.8D-08, 1.1D-02, -4.2D-10, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.407185 1 O pz 9 0.346102 1 O pz 10 0.231195 2 H s 12 -0.231195 3 H s 11 0.211422 2 H s 13 -0.211422 3 H s Vector 4 Occ=2.000000D+00 E=-3.268786D-01 MO Center= 2.9D-07, 3.5D-01, -5.2D-11, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.476369 1 O s 8 0.472350 1 O py 4 0.436628 1 O py Vector 5 Occ=2.000000D+00 E=-2.568354D-01 MO Center= 2.0D-07, 2.6D-01, 9.3D-11, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623398 1 O px 3 0.530529 1 O px Vector 6 Occ=0.000000D+00 E= 8.727160D-02 MO Center= -1.4D-07, -4.0D-01, -3.7D-09, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.947168 1 O s 11 -0.799690 2 H s 13 -0.799690 3 H s 8 -0.473798 1 O py 4 -0.269068 1 O py Vector 7 Occ=0.000000D+00 E= 1.767079D-01 MO Center= -9.5D-08, -3.3D-01, 4.6D-09, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.040447 2 H s 13 -1.040447 3 H s 9 -0.729827 1 O pz 5 -0.372777 1 O pz Vector 8 Occ=0.000000D+00 E= 9.131960D-01 MO Center= -4.1D-08, -2.3D-01, -1.1D-08, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.937946 2 H s 12 -0.937946 3 H s 11 -0.830968 2 H s 13 0.830968 3 H s 9 -0.240389 1 O pz 5 -0.211145 1 O pz Vector 9 Occ=0.000000D+00 E= 9.749825D-01 MO Center= -1.1D-07, -3.7D-01, 9.7D-09, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.936814 2 H s 12 0.936814 3 H s 11 -0.576636 2 H s 13 -0.576636 3 H s 4 0.318891 1 O py Vector 10 Occ=0.000000D+00 E= 1.438571D+00 MO Center= 2.3D-07, 2.6D-01, 9.3D-11, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024542 1 O px 7 -0.970836 1 O px Vector 11 Occ=0.000000D+00 E= 1.527691D+00 MO Center= 3.0D-07, 4.2D-01, -4.8D-10, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.169114 1 O py 4 -0.984530 1 O py 10 0.319473 2 H s 12 0.319473 3 H s 6 -0.156117 1 O s Vector 12 Occ=0.000000D+00 E= 1.644448D+00 MO Center= 2.5D-07, 3.2D-01, 2.9D-10, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.423453 1 O pz 5 -1.034626 1 O pz 11 -0.454974 2 H s 13 0.454974 3 H s 10 -0.202231 2 H s 12 0.202231 3 H s Vector 13 Occ=0.000000D+00 E= 2.730353D+00 MO Center= 1.2D-07, 7.0D-02, 3.6D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.927476 1 O s 2 -1.626729 1 O s 8 -0.482164 1 O py 11 -0.339649 2 H s 13 -0.339649 3 H s 10 -0.278740 2 H s 12 -0.278740 3 H s 4 0.155590 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 0.485266 0.000000 0.000000 -0.000016 0.000000 2 H -0.000000 -0.674796 1.483599 -0.000000 0.000008 0.000017 3 H -0.000000 -0.674796 -1.483599 -0.000000 0.000008 -0.000017 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 17 neb: final energy -75.973965686592180 neb: running bead 18 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 3.027D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223129 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1189931 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9739656874 3.81D-04 2.41D-04 454.7 Total DFT energy = -75.973965687398 One electron energy = -122.089090943487 Coulomb energy = 44.823662216837 Exchange-Corr. energy = -7.540677937162 Nuclear repulsion energy = 8.832140976414 Numeric. integr. density = 10.000001555550 Total iterative time = 0.1s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.758232D-01 MO Center= 7.4D-08, -4.2D-02, 6.3D-10, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.685441 1 O s 1 -0.226354 1 O s 2 0.216762 1 O s Vector 3 Occ=2.000000D+00 E=-4.924716D-01 MO Center= 6.5D-08, -6.1D-02, 2.4D-10, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.407170 1 O pz 9 0.346145 1 O pz 10 0.231131 2 H s 12 -0.231131 3 H s 11 0.211510 2 H s 13 -0.211510 3 H s Vector 4 Occ=2.000000D+00 E=-3.269426D-01 MO Center= 2.2D-07, 2.8D-01, 1.1D-09, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.476499 1 O s 8 0.472206 1 O py 4 0.436580 1 O py Vector 5 Occ=2.000000D+00 E=-2.568694D-01 MO Center= 1.4D-07, 1.8D-01, 9.8D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623386 1 O px 3 0.530541 1 O px Vector 6 Occ=0.000000D+00 E= 8.723879D-02 MO Center= -1.0D-07, -4.8D-01, -1.3D-09, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.946937 1 O s 11 -0.799605 2 H s 13 -0.799605 3 H s 8 -0.473912 1 O py 4 -0.269167 1 O py Vector 7 Occ=0.000000D+00 E= 1.766586D-01 MO Center= -7.0D-08, -4.0D-01, 6.1D-10, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.040322 2 H s 13 -1.040322 3 H s 9 -0.729781 1 O pz 5 -0.372810 1 O pz Vector 8 Occ=0.000000D+00 E= 9.131060D-01 MO Center= -3.0D-08, -3.0D-01, -3.0D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.937911 2 H s 12 -0.937911 3 H s 11 -0.831134 2 H s 13 0.831134 3 H s 9 -0.240152 1 O pz 5 -0.211057 1 O pz Vector 9 Occ=0.000000D+00 E= 9.749714D-01 MO Center= -8.1D-08, -4.4D-01, 2.1D-09, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.936752 2 H s 12 0.936752 3 H s 11 -0.576708 2 H s 13 -0.576708 3 H s 4 0.319028 1 O py Vector 10 Occ=0.000000D+00 E= 1.438537D+00 MO Center= 1.7D-07, 1.8D-01, 9.8D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024535 1 O px 7 -0.970844 1 O px Vector 11 Occ=0.000000D+00 E= 1.527711D+00 MO Center= 2.1D-07, 3.4D-01, 1.2D-09, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.169165 1 O py 4 -0.984479 1 O py 10 0.319592 2 H s 12 0.319592 3 H s 6 -0.155975 1 O s Vector 12 Occ=0.000000D+00 E= 1.644385D+00 MO Center= 1.9D-07, 2.5D-01, 1.2D-09, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.423306 1 O pz 5 -1.034628 1 O pz 11 -0.454898 2 H s 13 0.454898 3 H s 10 -0.202188 2 H s 12 0.202188 3 H s Vector 13 Occ=0.000000D+00 E= 2.730298D+00 MO Center= 8.7D-08, -1.9D-03, 6.1D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.927355 1 O s 2 -1.626699 1 O s 8 -0.482268 1 O py 11 -0.339577 2 H s 13 -0.339577 3 H s 10 -0.278793 2 H s 12 -0.278793 3 H s 4 0.155652 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 0.349186 0.000000 0.000000 -0.000031 -0.000000 2 H -0.000000 -0.811153 1.483558 -0.000000 0.000016 0.000035 3 H -0.000000 -0.811153 -1.483558 -0.000000 0.000016 -0.000035 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.01 | 0.01 | ---------------------------------------- | WALL | 0.01 | 0.01 | ---------------------------------------- neb: finished bead 18 neb: final energy -75.973965687398049 neb: running bead 19 NWChem DFT Module ----------------- NEB calculation of H2O Inversion Pathway Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : NEB calculation of H2O Inversion Pathway ---------------------------------------------- Quadratically convergent ROKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 1.035D+03 #integrals = 2.981D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm2/h2o-neb.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 223127 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm2/h2o-neb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1189921 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9739655759 1.09D-03 6.86D-04 455.2 2 -75.9739656820 3.29D-05 1.51D-05 455.4 Total DFT energy = -75.973965682040 One electron energy = -122.087952818488 Coulomb energy = 44.823159017355 Exchange-Corr. energy = -7.540626045447 Nuclear repulsion energy = 8.831454164539 Numeric. integr. density = 10.000001554812 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-9.757850D-01 MO Center= -3.2D-08, -1.1D-01, 3.1D-10, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.685442 1 O s 1 -0.226354 1 O s 2 0.216762 1 O s Vector 3 Occ=2.000000D+00 E=-4.924295D-01 MO Center= 5.0D-08, -1.3D-01, 1.4D-10, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.407171 1 O pz 9 0.346159 1 O pz 10 0.231136 2 H s 12 -0.231136 3 H s 11 0.211503 2 H s 13 -0.211503 3 H s Vector 4 Occ=2.000000D+00 E=-3.269393D-01 MO Center= 5.4D-07, 2.0D-01, 7.9D-10, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.476449 1 O s 8 0.472240 1 O py 4 0.436574 1 O py Vector 5 Occ=2.000000D+00 E=-2.568540D-01 MO Center= -1.7D-07, 1.1D-01, 6.1D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.623387 1 O px 3 0.530540 1 O px Vector 6 Occ=0.000000D+00 E= 8.721343D-02 MO Center= -1.5D-07, -5.5D-01, 1.7D-09, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.946842 1 O s 11 -0.799551 2 H s 13 -0.799551 3 H s 8 -0.473928 1 O py 4 -0.269180 1 O py Vector 7 Occ=0.000000D+00 E= 1.766251D-01 MO Center= -5.4D-08, -4.7D-01, -2.2D-09, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.040200 2 H s 13 -1.040200 3 H s 9 -0.729746 1 O pz 5 -0.372818 1 O pz Vector 8 Occ=0.000000D+00 E= 9.130571D-01 MO Center= -2.3D-08, -3.7D-01, -1.8D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.937870 2 H s 12 -0.937870 3 H s 11 -0.831257 2 H s 13 0.831257 3 H s 9 -0.239952 1 O pz 5 -0.211052 1 O pz Vector 9 Occ=0.000000D+00 E= 9.749146D-01 MO Center= -4.8D-07, -5.2D-01, 1.3D-09, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.936712 2 H s 12 0.936712 3 H s 11 -0.576773 2 H s 13 -0.576773 3 H s 4 0.319020 1 O py Vector 10 Occ=0.000000D+00 E= 1.438547D+00 MO Center= 7.2D-07, 1.1D-01, 6.1D-10, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024536 1 O px 7 -0.970843 1 O px Vector 11 Occ=0.000000D+00 E= 1.527756D+00 MO Center= 4.0D-08, 2.7D-01, 7.8D-10, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.169142 1 O py 4 -0.984482 1 O py 10 0.319624 2 H s 12 0.319624 3 H s 6 -0.155875 1 O s Vector 12 Occ=0.000000D+00 E= 1.644386D+00 MO Center= 1.5D-07, 1.8D-01, 7.5D-10, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.423219 1 O pz 5 -1.034621 1 O pz 11 -0.454774 2 H s 13 0.454774 3 H s 10 -0.202205 2 H s 12 0.202205 3 H s Vector 13 Occ=0.000000D+00 E= 2.730266D+00 MO Center= 9.8D-08, -7.3D-02, 2.7D-10, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.927205 1 O s 2 -1.626670 1 O s 8 -0.482264 1 O py 11 -0.339517 2 H s 13 -0.339517 3 H s 10 -0.278787 2 H s 12 -0.278787 3 H s 4 0.155681 1 O py Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- NEB calculation of H2O Inversion Pathway charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 0.214700 0.000000 0.000000 0.000100 -0.000000 2 H -0.000000 -0.945799 1.483622 -0.000000 -0.000050 0.000081 3 H -0.000000 -0.945799 -1.483622 -0.000000 -0.000050 -0.000081 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 19 neb: final energy -75.973965682040387 neb: sum0,sum0_old= 2.0154985696909769E-004 2.4679821134479106E-004 1 T 0.25000000000000000 neb: Path Energy # 14 ---------------------------- neb: 1 -75.970000166349976 neb: 2 -75.973965166796219 neb: 3 -75.973965695554043 neb: 4 -75.973965694643852 neb: 5 -75.973962910182124 neb: 6 -75.973957214856568 neb: 7 -75.968514379272378 neb: 8 -75.953897346104768 neb: 9 -75.935081022999185 neb: 10 -75.922285961577970 neb: 11 -75.921926779584297 neb: 12 -75.934002092792980 neb: 13 -75.952389659882499 neb: 14 -75.967229601276998 neb: 15 -75.973739987869862 neb: 16 -75.973962338247389 neb: 17 -75.973965686592180 neb: 18 -75.973965687398049 neb: 19 -75.973965682040387 neb: 20 -75.970000163960066 XYZ FILE for bead_list:bead_list ------------------------------------------ 3 energy= -75.970000166349976 O 0.000000 -0.022939 0.000000 H 0.000000 0.550469 0.754065 H 0.000000 0.550469 -0.754065 3 energy= -75.973965166796219 O 0.000000 -0.113487 0.000000 H -0.000000 0.500897 0.785482 H -0.000000 0.500897 -0.785482 3 energy= -75.973965695554043 O 0.000000 -0.184368 0.000000 H -0.000000 0.429660 0.785076 H -0.000000 0.429660 -0.785076 3 energy= -75.973965694643852 O 0.000000 -0.256432 0.000000 H -0.000000 0.357497 0.785057 H -0.000000 0.357497 -0.785057 3 energy= -75.973962910182124 O 0.000000 -0.328595 0.000000 H -0.000000 0.283433 0.786719 H -0.000000 0.283433 -0.786719 3 energy= -75.973957214856568 O -0.000004 -0.402751 0.000000 H 0.000002 0.208332 0.788138 H 0.000002 0.208332 -0.788138 3 energy= -75.968514379272378 O 0.000000 -0.355185 0.000000 H -0.000000 0.153243 0.854010 H -0.000000 0.153243 -0.854010 3 energy= -75.953897346104768 O 0.000000 -0.250938 0.000000 H -0.000000 0.126021 0.898519 H -0.000000 0.126021 -0.898519 3 energy= -75.935081022999185 O 0.000000 -0.153295 0.000000 H -0.000000 0.077069 0.926736 H -0.000000 0.077069 -0.926736 3 energy= -75.922285961577970 O 0.000001 -0.053011 0.000000 H -0.000000 0.026620 0.940522 H -0.000000 0.026620 -0.940522 3 energy= -75.921926779584297 O 0.000001 0.047596 -0.000000 H -0.000000 -0.023974 0.940856 H -0.000000 -0.023974 -0.940856 3 energy= -75.934002092792980 O 0.000000 0.146980 -0.000000 H -0.000000 -0.073970 0.927914 H -0.000000 -0.073970 -0.927914 3 energy= -75.952389659882499 O 0.000000 0.243082 -0.000000 H -0.000000 -0.122243 0.901366 H -0.000000 -0.122243 -0.901366 3 energy= -75.967229601276998 O -0.000000 0.347328 -0.000000 H 0.000000 -0.147051 0.860565 H 0.000000 -0.147051 -0.860565 3 energy= -75.973739987869862 O 0.000000 0.389706 -0.000000 H -0.000000 -0.205427 0.800139 H -0.000000 -0.205427 -0.800139 3 energy= -75.973962338247389 O 0.000000 0.328147 0.000000 H -0.000000 -0.283617 0.786866 H -0.000000 -0.283617 -0.786866 3 energy= -75.973965686592180 O 0.000000 0.256792 0.000000 H -0.000000 -0.357086 0.785087 H -0.000000 -0.357086 -0.785087 3 energy= -75.973965687398049 O 0.000000 0.184781 0.000000 H -0.000000 -0.429244 0.785065 H -0.000000 -0.429244 -0.785065 3 energy= -75.973965682040387 O 0.000000 0.113614 0.000000 H -0.000000 -0.500495 0.785098 H -0.000000 -0.500495 -0.785098 3 energy= -75.970000163960066 O 0.000000 0.022939 0.000000 H 0.000000 -0.550469 0.754065 H 0.000000 -0.550469 -0.754065 neb: imax,Gmax= 59 3.5490221778644981E-003 NEB Method algorithm = 0 maxiter = 30 nbeads = 20 nhist = 5 natoms = 3 stepsize = 0.250E+00 trust = 0.100E+00 kbeads = 0.100E+01 Gmax tolerance = 0.450E-02 Grms tolerance = 0.300E-02 Xmax tolerance = 0.540E-02 Xrms tolerance = 0.360E-02 Step Intrinsic E Mid-Point E Minimum E Maximum E Gmax Grms Xrms Xmax Walltime ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- -------- @neb 14 -75.961405 -75.922286 -75.973966 -75.921927 0.03549 0.00079 0.00244 0.03857 11860.0 ok ok ok ok @neb NEB calculation converged Task times cpu: 348.2s wall: 910.4s 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: 7.24e+04 7.29e+04 1.32e+06 1.39e+05 3.75e+05 4059 0 1.24e+05 number of processes/call 1.14e+00 1.49e+00 1.40e+00 2.67e+00 0.00e+00 bytes total: 2.43e+08 3.97e+07 6.70e+07 1.43e+06 0.00e+00 9.95e+05 bytes remote: 3.87e+07 4.86e+06 1.57e+07 -1.01e+06 0.00e+00 0.00e+00 Max memory consumed for GA by this process: 18240 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 33 47 current total bytes 0 0 maximum total bytes 1772568 22509392 maximum total K-bytes 1773 22510 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: 455.8s wall: 1186.1s