refund: UserID = edo refund: SLURM Job ID = 2184450 refund: Number of nodes = 8 refund: Number of cores per node = 16 refund: Number of cores = 128 refund: Amount of time requested = 00:29 refund: Directory = /dtemp/emsls49645/edo/c240 Processor list g[138-143,271-272] argument 1 = /dtemp/emsls49645/edo/c240/c240_631gs.nw NWChem w/ OpenMP: maximum threads = 1 ============================== echo of input deck ============================== title "c240" echo start c240_dat scratch_dir /scratch memory stack 2000 mb heap 200 mb global 2000 mb noverify geometry units angstrom noautoz # symmetry c1 C -2.281342 4.587967 4.598389 C -2.163620 5.608307 3.610657 C -3.035400 5.630814 2.448380 C -2.598221 6.220490 1.216995 C -3.314468 5.983368 -0.007492 C -4.476868 4.028839 3.625458 C -4.205200 4.810272 2.468735 C -4.930496 4.563858 1.218552 C -4.491714 5.125992 0.012085 C -3.447052 3.781830 4.620193 C 0.158890 4.818054 5.102020 C 0.181076 5.961777 4.279022 C -0.947586 6.359512 3.557632 C -1.093765 4.176498 5.349075 C -2.306000 2.143768 6.094131 C -1.128693 2.963745 6.079330 C -3.478760 2.552400 5.362061 C -5.606659 3.143860 3.598740 C -4.514542 1.590210 5.133850 C -5.613495 1.966141 4.312393 C 2.575500 4.476532 4.583984 C 2.492889 5.511398 3.581207 C 3.308090 5.489700 2.422394 C 2.847504 6.086060 1.169830 C 3.512115 5.847488 -0.032288 C 1.295074 6.313600 3.553452 C 1.413100 4.120712 5.337097 C -5.046661 -0.794907 4.618820 C -5.996689 -0.366486 3.621780 C -6.281952 -1.177551 2.471466 C -6.721237 -0.573166 1.231200 C -6.721115 -1.326370 0.017288 C -6.335770 1.023224 3.591690 C -4.304977 0.188828 5.360260 C -3.139084 -0.212646 6.100311 C 0.081879 1.156265 7.191818 C -1.038132 0.381668 7.199600 C -2.242004 0.793808 6.564178 C 0.127670 2.411163 6.554962 C 1.376022 2.901947 6.075867 C 3.720000 3.613846 4.564987 C 4.715469 3.818283 3.572525 C 4.463913 4.636276 2.403183 C 5.154221 4.405411 1.174545 C 4.703796 5.001190 -0.053680 C -1.432159 -1.956421 6.577133 C -0.670486 -0.942596 7.229706 C -2.747894 -1.603119 6.094482 C -3.478989 -2.567642 5.369919 C -4.653976 -2.161926 4.614151 C -5.197128 -3.049683 3.633484 C -5.866226 -2.544052 2.466766 C -5.855911 -3.303268 1.231827 C -6.267044 -2.707489 0.017838 C 3.690735 2.376968 5.327179 C 2.543076 2.028885 6.067291 C 2.407074 0.684982 6.557129 C 1.191437 0.332932 7.221466 C 0.735352 -0.992142 7.238327 C 5.815781 2.895920 3.521881 C 5.106384 -1.031204 4.567413 C 6.064880 -0.636398 3.567581 C 6.291779 -1.429077 2.410324 C 6.709442 -0.811920 1.156600 C 6.670029 -1.524933 -0.042038 C 6.465179 0.748276 3.528030 C 5.785538 1.705963 4.250702 C 4.698105 1.373444 5.076614 C -2.921341 -5.753769 3.571700 C -1.487717 -5.855667 3.604904 C -0.814056 -6.373337 2.439957 C -1.521591 -6.589935 1.212067 C -0.815628 -6.809708 -0.011185 C -0.792786 -5.097672 4.590271 C -1.485077 -4.082718 5.352325 C -2.900360 -3.862656 5.117722 C -3.587784 -4.775269 4.304123 C -4.712662 -4.402771 3.588531 C 3.444565 -2.729233 5.321991 C 4.630356 -2.377792 4.561539 C 4.410477 -0.023636 5.322876 C 3.247955 -0.368011 6.066437 C 2.762085 -1.735260 6.064392 C 1.442551 -2.028824 6.561111 C 0.640442 -5.132553 4.589569 C 1.380905 -4.153290 5.334854 C 0.702087 -3.152420 6.076965 C -0.757339 -3.118744 6.084885 C 2.800186 -3.994095 5.084030 C 3.450073 -4.936371 4.267776 C 1.306732 -5.928940 3.596436 C 0.622620 -6.397705 2.441010 C 1.336914 -6.618240 1.192703 C 0.644928 -6.807007 -0.008987 C 2.748398 -5.885086 3.554871 C 5.132614 -3.274719 3.574570 C 5.831253 -2.789703 2.405655 C 5.815720 -3.527924 1.179398 C 6.233582 -2.920303 -0.049622 C 4.591705 -4.604752 3.537811 C -0.536224 6.964478 2.354218 C 0.865067 6.926071 2.338135 C -1.295303 6.826416 1.124420 C -0.615600 6.915833 -0.126144 C 1.558655 6.737503 1.117233 C 0.841339 6.865524 -0.143723 C -6.798706 1.610200 2.390091 C -6.335495 2.932495 2.383636 C -6.904129 0.850052 1.160095 C -6.788712 1.533768 -0.095245 C -5.947433 3.545502 1.160583 C -6.294678 2.900757 -0.100662 C -3.622513 -6.001526 2.374680 C -4.738495 -5.151596 2.377151 C -2.937469 -6.324844 1.140594 C -3.552536 -5.997055 -0.107941 C -5.204193 -4.585709 1.156250 C -4.703308 -5.107895 -0.102310 C 4.608597 -5.347473 2.340088 C 3.449066 -6.142365 2.339508 C 5.127106 -4.795273 1.103149 C 4.622421 -5.273941 -0.141754 C 2.765274 -6.401215 1.122559 C 3.411179 -6.087860 -0.141541 C 6.517166 2.688507 2.318253 C 6.914017 1.340561 2.308716 C 6.145111 3.358047 1.084030 C 6.432526 2.735504 -0.162582 C 6.938019 0.615250 1.091568 C 6.828200 1.329849 -0.172058 C -3.455124 6.047440 -2.451965 C -4.575836 5.227280 -2.436646 C -5.061386 4.679428 -1.252472 C -2.749603 6.367615 -1.258362 C -2.818665 5.899277 -3.670929 C -4.682037 4.552826 -3.662720 C -3.557434 4.928391 -4.437302 C -6.875809 -1.431961 -2.431549 C -6.450317 -2.769424 -2.431427 C -6.032990 -3.397964 -1.228561 C -6.935455 -0.663528 -1.239548 C -6.525100 -0.876144 -3.653915 C -5.825485 -3.088028 -3.681732 C -5.831146 -1.887300 -4.433945 C -4.470474 -4.850616 -2.595810 C -3.319061 -5.720184 -2.600555 C -2.856995 -6.265854 -1.341095 C -5.131378 -4.527283 -1.323456 C -4.724380 -4.049622 -3.767029 C -2.440353 -5.731857 -3.768417 C -2.518555 -4.706360 -4.785233 C -5.970993 2.737595 -2.592667 C -6.449493 1.380569 -2.590363 C -6.835892 0.779312 -1.326202 C -5.871643 3.476044 -1.321472 C -5.271408 3.216843 -3.755997 C -6.182053 0.535034 -3.755081 C -5.221054 0.920914 -4.770538 C -0.758102 -6.964478 -2.451019 C 0.634155 -6.960739 -2.449203 C 1.354126 -6.790009 -1.273132 C -1.506546 -6.797913 -1.257187 C -1.195190 -6.487274 -3.668304 C 1.110840 -6.501007 -3.681808 C -0.027176 -6.147339 -4.447739 C 3.231964 -5.782028 -2.632065 C 4.421875 -4.962708 -2.636581 C 5.087051 -4.695862 -1.381500 C 2.724915 -6.302368 -1.353958 C 2.381287 -5.770859 -3.790039 C 4.692673 -4.129578 -3.808746 C 3.686279 -3.887543 -4.820602 C 6.384476 -2.905212 -2.490494 C 6.796951 -1.574600 -2.483414 C 6.858002 -0.841080 -1.309036 C 6.007751 -3.571213 -1.293045 C 5.791473 -3.173447 -3.706619 C 6.494781 -0.978134 -3.711731 C 5.813843 -1.952667 -4.479752 C 6.461014 1.259033 -2.656418 C 6.053055 2.645905 -2.653214 C 6.019531 3.360825 -1.400421 C 6.810013 0.614716 -1.381439 C 6.184235 0.455078 -3.811142 C 5.340179 3.162537 -3.820908 C 4.794952 2.279282 -4.829605 C 4.723389 5.161072 -2.496597 C 3.589966 5.971695 -2.479370 C 2.916763 6.250793 -1.298065 C 5.244339 4.590652 -1.300858 C 4.780960 4.508865 -3.714584 C 2.919205 5.865829 -3.707947 C 3.627640 4.910385 -4.482025 C 0.787903 6.515564 -2.633316 C -0.655273 6.543564 -2.619644 C -1.343689 6.722824 -1.360596 C 1.515320 6.646866 -1.359940 C 1.461395 6.007904 -3.796570 C -1.371109 6.021347 -3.783722 C -0.704391 5.234131 -4.799683 C 1.487015 4.197433 -5.560700 C 0.756012 5.231171 -4.814621 C 2.926880 3.972763 -5.329819 C 3.573654 2.674271 -5.569458 C 4.482239 -0.138321 -5.570816 C 5.236160 0.883300 -4.833100 C 4.712509 -1.580353 -5.330139 C 3.683426 -2.602142 -5.565200 C 1.292618 -4.333145 -5.553802 C 2.497345 -4.739594 -4.817734 C -0.008987 -4.988220 -5.303207 C -1.296432 -4.318054 -5.533035 C -3.681946 -2.577438 -5.526932 C -3.698471 -3.843857 -4.785553 C -4.711990 -1.546844 -5.282089 C -4.470688 -0.119995 -5.515869 C -3.550995 2.677689 -5.525055 C -4.759735 2.304413 -4.776276 C -2.889908 3.974976 -5.290649 C -1.459198 4.191818 -5.537811 C 1.459061 1.973221 -6.689713 C 0.746200 3.175430 -6.259521 C 2.828247 1.664368 -6.269196 C 0.689056 0.909729 -7.219086 C 2.366074 -0.804565 -6.693527 C 3.286438 0.249863 -6.271927 C 2.495361 -2.204208 -6.265991 C 1.117661 -0.401016 -7.221893 C 0.006531 -2.522263 -6.676620 C 1.293411 -3.075928 -6.260117 C -1.283264 -3.069443 -6.239258 C 0.004333 -1.212753 -7.212982 C -2.355179 -0.806305 -6.659775 C -2.483887 -2.196000 -6.233673 C -3.276642 0.249542 -6.226471 C -1.111603 -0.404495 -7.203903 C -1.455704 1.965561 -6.667694 C -2.816849 1.658600 -6.231796 C -0.737030 3.172806 -6.246613 C -0.688217 0.906082 -7.207108 end BASIS cartesian * library 6-31g* END dft direct xc pbe0 # convergence energy 1e-3 density 1e-3 gradient 1e-3 iterations 4 #smear #convergence damp 45 ncydp 0 dampon 1d99 dampoff 1d-4 noprint "final vectors analysis" multipole inertia end #set quickguess t set dft:pstat t set dft:staticguess t task dft energy ignore ================================================================================ Northwest Computational Chemistry Package (NWChem) 6.8 ------------------------------------------------------ Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 Copyright (c) 1994-2017 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 = g138 program = /dtemp/scicons/bin/nwchem6.8.1 date = Wed Jun 6 16:08:37 2018 compiled = Wed_Feb_21_09:56:59_2018 source = /home/scicons/cascade/apps/nwchem-6.8.1 nwchem branch = 6.8.1 nwchem revision = v6.8-68-g08bf49b ga revision = ga-5.6.3 use scalapack = T input = /dtemp/emsls49645/edo/c240/c240_631gs.nw prefix = c240_dat. data base = ./c240_dat.db status = startup nproc = 128 time left = 1664s Memory information ------------------ heap = 26214394 doubles = 200.0 Mbytes stack = 262143999 doubles = 2000.0 Mbytes global = 262144000 doubles = 2000.0 Mbytes (distinct from heap & stack) total = 550502393 doubles = 4200.0 Mbytes verify = no hardfail = no Directory information --------------------- 0 permanent = . 0 scratch = /scratch 0 ppn 16 NWChem Input Module ------------------- c240 ---- Scaling coordinates for geometry "geometry" by 1.889725989 (inverse scale = 0.529177249) C1 symmetry detected Geometry "geometry" -> "" ------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 C 6.0000 2.78219831 -5.98332740 2.21056081 2 C 6.0000 2.66936501 -5.50968493 3.54977631 3 C 6.0000 1.36974476 -5.32806715 4.17379310 4 C 6.0000 1.18504085 -4.35460555 5.20984776 5 C 6.0000 -0.13518000 -3.95432565 5.61653919 6 C 6.0000 0.42185201 -6.68107885 2.35705835 7 C 6.0000 0.23259868 -5.92326202 3.54547997 8 C 6.0000 -1.11261507 -5.50931683 3.95630965 9 C 6.0000 -1.29184235 -4.54418219 4.95654942 10 C 6.0000 1.65420334 -6.58057574 1.59401085 11 C 6.0000 4.92269308 -4.71186828 1.95958220 12 C 6.0000 4.88300649 -4.44834396 3.34338136 13 C 6.0000 3.79501966 -4.84201826 4.12682234 14 C 6.0000 3.92470526 -5.56534523 1.39622420 15 C 6.0000 2.72977082 -6.35306883 -0.63065434 16 C 6.0000 3.87536807 -5.75632678 -0.00604327 17 C 6.0000 1.60777541 -6.77270729 0.17140705 18 C 6.0000 -0.73786965 -7.19965547 1.68888670 19 C 6.0000 0.36949205 -7.06979977 -0.48366896 20 C 6.0000 -0.76361446 -7.36958003 0.32256601 21 C 6.0000 6.23690987 -2.61204476 1.66196180 22 C 6.0000 5.97613277 -2.26956201 3.03965364 23 C 6.0000 5.87937849 -0.92120192 3.46442973 24 C 6.0000 5.03698889 -0.55104269 4.60023922 25 C 6.0000 4.72567828 0.78170153 4.86592815 26 C 6.0000 5.39374601 -3.28848297 3.87731997 27 C 6.0000 5.70584865 -3.82264894 1.11664323 28 C 6.0000 -1.20172497 -6.44430627 -2.32139162 29 C 6.0000 -2.31043029 -6.53737807 -1.40362441 30 C 6.0000 -3.48963976 -5.73703359 -1.58064825 31 C 6.0000 -4.30649303 -5.36273744 -0.44523405 32 C 6.0000 -5.29542481 -4.33922613 -0.56907740 33 C 6.0000 -2.05620470 -7.12390020 -0.12357114 34 C 6.0000 0.13215317 -6.70168325 -1.85012825 35 C 6.0000 1.25651583 -6.29407793 -2.64877076 36 C 6.0000 4.72699771 -5.19117365 -2.22537357 37 C 6.0000 3.63550833 -5.75609057 -2.81189342 38 C 6.0000 2.54882353 -6.26334689 -2.04721345 39 C 6.0000 4.85439448 -5.06722665 -0.82864218 40 C 6.0000 5.65769978 -4.01924210 -0.29458915 41 C 6.0000 6.73103808 -1.58180241 0.79656809 42 C 6.0000 6.94557310 -0.28313947 1.33059349 43 C 6.0000 6.38499414 0.11445765 2.60629778 44 C 6.0000 6.07959839 1.48067996 2.88833528 45 C 6.0000 5.25854219 1.84151295 4.01174003 46 C 6.0000 2.11865290 -4.97591367 -4.57253427 47 C 6.0000 3.42622604 -5.16761083 -4.03649034 48 C 6.0000 1.01862499 -5.64732587 -3.91825824 49 C 6.0000 -0.29061393 -5.39926797 -4.38102902 50 C 6.0000 -1.42914300 -5.80362939 -3.57070280 51 C 6.0000 -2.72384048 -5.27420625 -3.86786260 52 C 6.0000 -3.70025776 -5.08067036 -2.83164888 53 C 6.0000 -4.69635168 -4.03433428 -2.95234428 54 C 6.0000 -5.48074018 -3.65617231 -1.83902471 55 C 6.0000 6.69547710 -1.78399091 -0.64201299 56 C 6.0000 6.17033345 -2.97777886 -1.17600102 57 C 6.0000 5.85888588 -3.04025438 -2.57728982 58 C 6.0000 5.23895373 -4.22838098 -3.07437681 59 C 6.0000 4.42725582 -4.19576521 -4.21639329 60 C 6.0000 7.36715191 0.75425691 0.43054634 61 C 6.0000 6.00653690 0.61852836 -3.46162385 62 C 6.0000 6.26083707 1.84554238 -2.75168130 63 C 6.0000 5.45396438 2.99694429 -2.95734370 64 C 6.0000 5.25234222 3.96471856 -1.88500491 65 C 6.0000 4.25874208 4.93996201 -1.97628989 66 C 6.0000 7.04117716 1.77394710 -1.54128091 67 C 6.0000 7.32882952 0.56131905 -0.95126361 68 C 6.0000 6.90304672 -0.65334763 -1.51562512 69 C 6.0000 -2.12274453 -2.94312030 -6.45626496 70 C 6.0000 -1.10676139 -1.95473331 -6.69633350 71 C 6.0000 -1.49355271 -0.56574255 -6.69615968 72 C 6.0000 -2.80184756 -0.16271377 -6.27052285 73 C 6.0000 -3.08867873 1.20761897 -5.98252032 74 C 6.0000 0.25197557 -2.34827430 -6.53082521 75 C 6.0000 0.57478757 -3.61162386 -5.90643345 76 C 6.0000 -0.50169270 -4.48311203 -5.47262426 77 C 6.0000 -1.81213799 -4.15889197 -5.85337625 78 C 6.0000 -2.90338663 -4.54709325 -5.09531732 79 C 6.0000 4.61714784 -0.57416276 -5.15319671 80 C 6.0000 5.15917280 0.65862673 -4.61066805 81 C 6.0000 6.32014469 -0.64085704 -2.84049364 82 C 6.0000 5.78766913 -1.84817028 -3.37134109 83 C 6.0000 4.92776157 -1.81184699 -4.53953769 84 C 6.0000 4.15668351 -2.97368649 -4.89960317 85 C 6.0000 1.27277322 -1.35528797 -6.69608252 86 C 6.0000 2.60635438 -1.61489725 -6.23040505 87 C 6.0000 2.92200430 -2.85173097 -5.61083194 88 C 6.0000 1.88607155 -3.86724242 -5.44742790 89 C 6.0000 3.54310767 -0.51466856 -6.10955635 90 C 6.0000 3.18504782 0.73665879 -6.64104554 91 C 6.0000 0.87744477 -0.01243292 -7.02003238 92 C 6.0000 -0.46533487 0.42559127 -6.85318888 93 C 6.0000 -0.76107356 1.81878047 -6.55538957 94 C 6.0000 -2.03250108 2.20726908 -6.11825670 95 C 6.0000 1.90972226 0.99275934 -7.09777162 96 C 6.0000 4.61172010 1.91187487 -5.01130952 97 C 6.0000 4.61327282 3.05064230 -4.12085706 98 C 6.0000 3.61140194 4.06772490 -4.22437260 99 C 6.0000 3.42081009 5.02150451 -3.17162321 100 C 6.0000 3.70565120 1.92388740 -6.12567768 101 C 6.0000 3.61370849 -3.90929136 5.16631962 102 C 6.0000 4.60116632 -2.92686528 5.00783854 103 C 6.0000 2.29629376 -3.56148023 5.66742941 104 C 6.0000 2.08946758 -2.27396789 6.24486927 105 C 6.0000 4.31837552 -1.57501368 5.32367160 106 C 6.0000 3.11178206 -1.24915360 6.07126044 107 C 6.0000 -2.87400658 -6.78727690 0.98122547 108 C 6.0000 -2.05212096 -6.82129042 2.11542884 109 C 6.0000 -3.95107224 -5.82342126 0.86834935 110 C 6.0000 -4.34699329 -5.07980459 2.02893022 111 C 6.0000 -2.25872829 -5.89343611 3.17308102 112 C 6.0000 -3.48565036 -5.10541365 3.19948154 113 C 6.0000 -3.41999548 -2.54820268 -6.07277751 114 C 6.0000 -3.90794023 -3.54427659 -5.21397042 115 C 6.0000 -3.76673124 -1.15700940 -5.86993850 116 C 6.0000 -4.81804763 -0.82320898 -4.96004631 117 C 6.0000 -4.74684774 -3.19082055 -4.11897956 118 C 6.0000 -5.31467037 -1.85584832 -4.06453794 119 C 6.0000 2.74217272 2.94513539 -6.24905508 120 C 6.0000 1.60973995 2.36422815 -6.84613846 121 C 6.0000 2.59898197 3.98823228 -5.25143802 122 C 6.0000 1.32972329 4.61248532 -5.07004339 123 C 6.0000 0.30926584 2.78752662 -6.46518544 124 C 6.0000 0.15336955 4.00069533 -5.67953192 125 C 6.0000 7.09307411 2.10485524 0.72114387 126 C 6.0000 6.87290681 2.74654378 -0.50942603 127 C 6.0000 6.35247603 2.50363537 1.90541751 128 C 6.0000 5.60030300 3.71112972 1.88537393 129 C 6.0000 5.90968195 3.78111093 -0.60927629 130 C 6.0000 5.35787505 4.36751161 0.60361530 131 C 6.0000 -1.64078406 -2.41565363 6.78486381 132 C 6.0000 -2.74530962 -2.97387541 6.15454307 133 C 6.0000 -2.60754316 -3.95986719 5.18139905 134 C 6.0000 -0.31547758 -2.82478157 6.46684322 135 C 6.0000 -1.94864910 -1.11518122 7.14108874 136 C 6.0000 -3.78879830 -2.03628337 6.11611330 137 C 6.0000 -3.29021311 -0.84241098 6.69216867 138 C 6.0000 -6.87676106 -2.76154054 0.45178800 139 C 6.0000 -7.06672379 -2.10955831 -0.77649701 140 C 6.0000 -6.29653864 -2.46712957 -1.91450782 141 C 6.0000 -5.93791933 -3.81517218 0.60459467 142 C 6.0000 -7.13117390 -1.84437062 1.46182831 143 C 6.0000 -7.46462889 -0.74997312 -0.55652936 144 C 6.0000 -7.46187501 -0.56875181 0.84873056 145 C 6.0000 -6.50761142 -0.07987465 -2.73760329 146 C 6.0000 -6.00272743 0.94732903 -3.61616327 147 C 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6.89213905 C -0.92466073 -0.07886498 7.16428736 C -1.32960686 1.27724499 6.85870092 C -0.57818122 3.57406231 6.07375533 C -0.28565334 2.28989831 6.72564780 C 0.51214992 4.46616942 5.63521597 C 0.35628549 5.42151693 4.52849002 C -0.03417500 6.80315113 1.94492081 C 1.32043758 6.54648212 2.45036815 C -0.26334703 7.18677368 0.53399207 C -1.52294739 6.91495776 -0.17158663 C -3.88472954 5.73347295 -1.49012480 C -2.73652108 6.17174859 -2.29504457 C -4.92099443 4.84766683 -2.06248769 C -5.73516484 3.93942078 -1.24293070 C -6.80602628 1.83018480 0.52479035 C -6.85553089 1.65876025 -0.93188253 C -7.02323889 0.68056593 1.42715273 C -6.45540955 0.61984337 2.77721215 C -4.75742249 0.50345261 5.18059487 C -5.33094018 -0.73130746 4.62606591 C -3.66135257 0.44908975 6.16579087 C -2.69278940 1.53915744 6.33513796 C -2.08446448 4.91709082 4.60748253 C -1.90075864 3.81353205 5.54926416 C -0.96564418 5.65519795 4.01559231 C -3.34454150 5.03316830 3.97274587 C -2.46455862 6.28993311 2.05608787 C -1.16231086 6.35228714 2.71707017 C -2.64169078 6.46655811 0.60835499 C -3.52403946 5.68207023 2.76922215 C -4.79561823 5.12258721 0.74395981 C -3.82951405 5.87288194 -0.05590289 C -5.67416455 4.08957390 0.18244179 C -4.62384983 5.13097670 2.14857033 C -5.85219252 3.02905894 2.48271221 C -6.21262610 3.02700336 1.06868807 C -5.87158329 1.81972430 3.31264777 C -5.12338836 4.14169040 2.96738071 C -4.17764902 2.90489645 4.86448610 C -5.01925928 1.75923571 4.52374946 C -2.96444443 2.78809672 5.68041163 C -4.33269560 4.08131797 4.09345272 ============================================================================== internuclear distances ------------------------------------------------------------------------------ center one | center two | atomic units | angstroms ------------------------------------------------------------------------------ 2 C | 1 C | 2.69282 | 1.42498 3 C | 2 C | 2.74589 | 1.45306 4 C | 3 C | 2.70907 | 1.43358 5 C | 4 C | 2.71793 | 1.43826 7 C | 3 C | 2.70048 | 1.42903 7 C | 6 C | 2.68743 | 1.42213 8 C | 7 C | 2.77071 | 1.46620 9 C | 5 C | 2.75238 | 1.45650 9 C | 8 C | 2.64837 | 1.40146 10 C | 1 C | 2.67862 | 1.41747 10 C | 6 C | 2.74566 | 1.45294 12 C | 11 C | 2.66305 | 1.40923 13 C | 2 C | 2.70294 | 1.43034 13 C | 12 C | 2.64053 | 1.39731 14 C | 1 C | 2.76648 | 1.46396 14 C | 11 C | 2.70024 | 1.42891 16 C | 14 C | 2.67599 | 1.41607 16 C | 15 C | 2.71137 | 1.43479 17 C | 10 C | 2.71416 | 1.43627 17 C | 15 C | 2.72427 | 1.44162 18 C | 6 C | 2.71248 | 1.43538 19 C | 17 C | 2.70616 | 1.43204 20 C | 18 C | 2.60232 | 1.37709 20 C | 19 C | 2.68834 | 1.42261 22 C | 21 C | 2.72758 | 1.44338 23 C | 22 C | 2.67773 | 1.41699 24 C | 23 C | 2.76230 | 1.46175 25 C | 24 C | 2.63460 | 1.39417 26 C | 12 C | 2.59878 | 1.37522 26 C | 22 C | 2.72479 | 1.44189 27 C | 11 C | 2.74797 | 1.45416 27 C | 21 C | 2.70235 | 1.43002 29 C | 28 C | 2.72552 | 1.44229 30 C | 29 C | 2.71386 | 1.43611 31 C | 30 C | 2.73620 | 1.44793 32 C | 31 C | 2.69966 | 1.42860 33 C | 20 C | 2.62542 | 1.38931 33 C | 29 C | 2.70381 | 1.43080 34 C | 19 C | 2.71164 | 1.43494 34 C | 28 C | 2.71724 | 1.43790 35 C | 34 C | 2.71764 | 1.43811 37 C | 36 C | 2.57342 | 1.36180 38 C | 15 C | 2.70398 | 1.43088 38 C | 35 C | 2.69435 | 1.42579 38 C | 37 C | 2.68775 | 1.42230 39 C | 16 C | 2.74500 | 1.45259 39 C | 36 C | 2.66073 | 1.40800 40 C | 27 C | 2.69413 | 1.42567 40 C | 39 C | 2.69164 | 1.42435 41 C | 21 C | 2.70862 | 1.43334 42 C | 41 C | 2.68430 | 1.42047 43 C | 23 C | 2.71531 | 1.43688 43 C | 42 C | 2.73831 | 1.44905 44 C | 43 C | 2.69866 | 1.42807 45 C | 25 C | 2.76235 | 1.46177 45 C | 44 C | 2.71646 | 1.43749 47 C | 37 C | 2.59777 | 1.37468 47 C | 46 C | 2.69499 | 1.42613 48 C | 35 C | 2.72964 | 1.44446 48 C | 46 C | 2.73125 | 1.44531 49 C | 48 C | 2.66565 | 1.41060 50 C | 28 C | 2.68778 | 1.42231 50 C | 49 C | 2.74914 | 1.45478 51 C | 50 C | 2.70226 | 1.42998 52 C | 30 C | 2.69918 | 1.42835 52 C | 51 C | 2.71528 | 1.43687 53 C | 52 C | 2.73951 | 1.44969 54 C | 32 C | 2.74737 | 1.45385 54 C | 53 C | 2.67097 | 1.41342 55 C | 41 C | 2.74607 | 1.45316 56 C | 40 C | 2.75429 | 1.45751 56 C | 55 C | 2.66314 | 1.40927 57 C | 56 C | 2.71524 | 1.43684 58 C | 36 C | 2.61157 | 1.38198 58 C | 57 C | 2.70109 | 1.42936 59 C | 47 C | 2.65835 | 1.40674 59 C | 58 C | 2.64839 | 1.40147 60 C | 42 C | 2.71490 | 1.43666 62 C | 61 C | 2.72163 | 1.44023 63 C | 62 C | 2.68518 | 1.42094 64 C | 63 C | 2.75612 | 1.45847 65 C | 64 C | 2.63661 | 1.39523 66 C | 62 C | 2.72483 | 1.44192 67 C | 60 C | 2.63757 | 1.39574 67 C | 66 C | 2.60572 | 1.37889 68 C | 55 C | 2.72844 | 1.44383 68 C | 67 C | 2.65586 | 1.40542 70 C | 69 C | 2.71672 | 1.43762 71 C | 70 C | 2.72468 | 1.44184 72 C | 71 C | 2.70913 | 1.43361 73 C | 72 C | 2.70107 | 1.42935 74 C | 70 C | 2.69141 | 1.42423 75 C | 74 C | 2.73203 | 1.44573 76 C | 49 C | 2.72244 | 1.44065 76 C | 75 C | 2.74270 | 1.45138 77 C | 69 C | 2.63076 | 1.39214 77 C | 76 C | 2.65058 | 1.40263 78 C | 51 C | 2.71725 | 1.43791 78 C | 77 C | 2.61587 | 1.38426 80 C | 61 C | 2.69903 | 1.42826 80 C | 79 C | 2.74362 | 1.45186 81 C | 61 C | 2.71898 | 1.43882 81 C | 68 C | 2.73535 | 1.44748 82 C | 57 C | 2.71006 | 1.43410 82 C | 81 C | 2.68776 | 1.42230 83 C | 79 C | 2.67576 | 1.41595 83 C | 82 C | 2.74202 | 1.45101 84 C | 59 C | 2.69474 | 1.42599 84 C | 83 C | 2.72152 | 1.44017 85 C | 74 C | 2.70921 | 1.43365 86 C | 85 C | 2.71404 | 1.43621 87 C | 84 C | 2.70247 | 1.43009 87 C | 86 C | 2.68132 | 1.41890 88 C | 46 C | 2.70481 | 1.43132 88 C | 75 C | 2.66946 | 1.41262 88 C | 87 C | 2.75869 | 1.45984 89 C | 79 C | 2.71998 | 1.43935 89 C | 86 C | 2.74018 | 1.45004 90 C | 89 C | 2.65673 | 1.40588 91 C | 85 C | 2.71522 | 1.43683 92 C | 71 C | 2.71532 | 1.43688 92 C | 91 C | 2.68764 | 1.42224 93 C | 92 C | 2.74961 | 1.45503 94 C | 73 C | 2.76006 | 1.46056 94 C | 93 C | 2.64463 | 1.39948 95 C | 90 C | 2.60525 | 1.37864 95 C | 91 C | 2.72675 | 1.44293 96 C | 80 C | 2.69301 | 1.42508 97 C | 63 C | 2.71451 | 1.43646 97 C | 96 C | 2.73175 | 1.44558 98 C | 97 C | 2.70496 | 1.43140 99 C | 65 C | 2.76288 | 1.46205 99 C | 98 C | 2.70851 | 1.43328 100 C | 90 C | 2.63625 | 1.39504 100 C | 96 C | 2.71419 | 1.43629 101 C | 13 C | 2.66137 | 1.40834 102 C | 26 C | 2.69710 | 1.42724 102 C | 101 C | 2.64922 | 1.40191 103 C | 4 C | 2.72102 | 1.43990 103 C | 101 C | 2.74347 | 1.45178 104 C | 103 C | 2.69503 | 1.42615 105 C | 24 C | 2.73082 | 1.44509 105 C | 102 C | 2.67730 | 1.41677 106 C | 104 C | 2.75506 | 1.45791 106 C | 105 C | 2.75209 | 1.45635 107 C | 33 C | 2.67427 | 1.41516 108 C | 18 C | 2.70723 | 1.43260 108 C | 107 C | 2.64769 | 1.40110 109 C | 31 C | 2.71494 | 1.43668 109 C | 107 C | 2.73967 | 1.44977 110 C | 109 C | 2.71007 | 1.43411 111 C | 8 C | 2.72184 | 1.44034 111 C | 108 C | 2.68729 | 1.42205 112 C | 110 C | 2.74678 | 1.45353 112 C | 111 C | 2.75603 | 1.45843 113 C | 69 C | 2.66303 | 1.40921 114 C | 78 C | 2.69168 | 1.42438 114 C | 113 C | 2.65088 | 1.40278 115 C | 72 C | 2.72546 | 1.44225 115 C | 113 C | 2.73638 | 1.44803 116 C | 115 C | 2.70211 | 1.42989 117 C | 53 C | 2.72219 | 1.44052 117 C | 114 C | 2.69092 | 1.42397 118 C | 116 C | 2.74818 | 1.45427 118 C | 117 C | 2.74338 | 1.45174 119 C | 100 C | 2.66341 | 1.40942 120 C | 95 C | 2.69525 | 1.42627 120 C | 119 C | 2.65664 | 1.40583 121 C | 98 C | 2.72945 | 1.44436 121 C | 119 C | 2.74095 | 1.45045 122 C | 121 C | 2.69484 | 1.42605 123 C | 93 C | 2.73340 | 1.44646 123 C | 120 C | 2.68284 | 1.41970 124 C | 122 C | 2.75769 | 1.45931 124 C | 123 C | 2.74715 | 1.45373 125 C | 60 C | 2.66155 | 1.40843 126 C | 66 C | 2.69840 | 1.42793 126 C | 125 C | 2.65541 | 1.40518 127 C | 44 C | 2.73000 | 1.44465 127 C | 125 C | 2.74500 | 1.45259 128 C | 127 C | 2.68860 | 1.42275 129 C | 64 C | 2.73410 | 1.44682 129 C | 126 C | 2.67788 | 1.41707 130 C | 128 C | 2.75959 | 1.46031 130 C | 129 C | 2.75113 | 1.45584 132 C | 131 C | 2.62454 | 1.38885 133 C | 9 C | 2.75346 | 1.45707 133 C | 132 C | 2.63084 | 1.39218 134 C | 5 C | 2.69337 | 1.42527 134 C | 131 C | 2.68910 | 1.42301 135 C | 131 C | 2.61364 | 1.38308 136 C | 132 C | 2.65197 | 1.40336 137 C | 135 C | 2.72260 | 1.44074 137 C | 136 C | 2.67632 | 1.41625 139 C | 138 C | 2.65226 | 1.40351 140 C | 54 C | 2.72871 | 1.44397 140 C | 139 C | 2.68322 | 1.41990 141 C | 32 C | 2.71552 | 1.43699 141 C | 138 C | 2.68242 | 1.41948 142 C | 138 C | 2.62264 | 1.38784 143 C | 139 C | 2.70910 | 1.43359 144 C | 142 C | 2.74658 | 1.45343 144 C | 143 C | 2.67755 | 1.41690 146 C | 145 C | 2.72666 | 1.44289 147 C | 116 C | 2.72324 | 1.44108 147 C | 146 C | 2.73684 | 1.44827 148 C | 118 C | 2.68018 | 1.41829 148 C | 140 C | 2.73669 | 1.44820 148 C | 145 C | 2.77746 | 1.46977 149 C | 143 C | 2.76725 | 1.46437 149 C | 145 C | 2.72397 | 1.44146 150 C | 146 C | 2.76195 | 1.46156 151 C | 150 C | 2.73304 | 1.44626 153 C | 152 C | 2.71916 | 1.43892 154 C | 110 C | 2.72978 | 1.44454 154 C | 141 C | 2.73796 | 1.44886 154 C | 153 C | 2.74428 | 1.45221 155 C | 112 C | 2.67267 | 1.41432 155 C | 133 C | 2.74460 | 1.45238 155 C | 152 C | 2.78445 | 1.47347 156 C | 136 C | 2.76502 | 1.46318 156 C | 152 C | 2.72044 | 1.43960 157 C | 142 C | 2.75105 | 1.45580 157 C | 153 C | 2.76638 | 1.46391 158 C | 157 C | 2.74080 | 1.45037 160 C | 159 C | 2.63100 | 1.39226 161 C | 94 C | 2.73933 | 1.44959 161 C | 160 C | 2.62573 | 1.38948 162 C | 73 C | 2.69246 | 1.42479 162 C | 147 C | 2.74748 | 1.45391 162 C | 159 C | 2.68125 | 1.41885 163 C | 150 C | 2.75868 | 1.45983 163 C | 159 C | 2.60519 | 1.37861 164 C | 160 C | 2.64420 | 1.39925 165 C | 163 C | 2.73020 | 1.44476 165 C | 164 C | 2.67702 | 1.41662 167 C | 166 C | 2.73011 | 1.44471 168 C | 122 C | 2.73000 | 1.44465 168 C | 167 C | 2.73122 | 1.44530 169 C | 124 C | 2.66373 | 1.40958 169 C | 161 C | 2.75368 | 1.45719 169 C | 166 C | 2.77822 | 1.47017 170 C | 164 C | 2.77659 | 1.46931 170 C | 166 C | 2.71535 | 1.43690 171 C | 167 C | 2.76534 | 1.46336 172 C | 171 C | 2.73538 | 1.44750 174 C | 173 C | 2.63257 | 1.39310 175 C | 65 C | 2.74386 | 1.45199 175 C | 174 C | 2.61912 | 1.38598 176 C | 99 C | 2.68633 | 1.42154 176 C | 168 C | 2.75171 | 1.45614 176 C | 173 C | 2.68538 | 1.42104 177 C | 171 C | 2.75924 | 1.46013 177 C | 173 C | 2.60656 | 1.37933 178 C | 174 C | 2.64281 | 1.39851 179 C | 177 C | 2.73099 | 1.44518 179 C | 178 C | 2.67464 | 1.41536 181 C | 180 C | 2.73185 | 1.44563 182 C | 128 C | 2.73445 | 1.44701 182 C | 181 C | 2.72653 | 1.44282 183 C | 130 C | 2.65528 | 1.40512 183 C | 175 C | 2.75595 | 1.45839 183 C | 180 C | 2.77894 | 1.47055 184 C | 178 C | 2.77759 | 1.46984 184 C | 180 C | 2.70986 | 1.43399 185 C | 181 C | 2.76353 | 1.46240 186 C | 185 C | 2.73513 | 1.44737 188 C | 187 C | 2.63348 | 1.39358 189 C | 25 C | 2.75102 | 1.45578 189 C | 188 C | 2.62296 | 1.38801 190 C | 45 C | 2.68327 | 1.41992 190 C | 182 C | 2.75363 | 1.45716 190 C | 187 C | 2.69016 | 1.42357 191 C | 185 C | 2.76225 | 1.46172 191 C | 187 C | 2.61314 | 1.38282 192 C | 188 C | 2.65271 | 1.40376 193 C | 191 C | 2.72562 | 1.44234 193 C | 192 C | 2.68178 | 1.41914 195 C | 194 C | 2.72784 | 1.44351 196 C | 104 C | 2.73275 | 1.44611 196 C | 134 C | 2.74708 | 1.45369 196 C | 195 C | 2.73276 | 1.44612 197 C | 106 C | 2.65992 | 1.40757 197 C | 189 C | 2.75456 | 1.45765 197 C | 194 C | 2.78237 | 1.47237 198 C | 192 C | 2.77298 | 1.46740 198 C | 194 C | 2.71521 | 1.43683 199 C | 135 C | 2.75346 | 1.45707 199 C | 195 C | 2.76457 | 1.46295 200 C | 199 C | 2.73612 | 1.44789 202 C | 198 C | 2.76269 | 1.46195 202 C | 200 C | 2.75991 | 1.46048 202 C | 201 C | 2.77707 | 1.46956 203 C | 193 C | 2.73126 | 1.44532 203 C | 201 C | 2.78822 | 1.47546 204 C | 186 C | 2.79971 | 1.48154 204 C | 203 C | 2.77849 | 1.47031 206 C | 184 C | 2.75577 | 1.45829 206 C | 186 C | 2.76665 | 1.46405 206 C | 205 C | 2.77496 | 1.46845 207 C | 179 C | 2.72194 | 1.44039 207 C | 205 C | 2.79680 | 1.48000 208 C | 172 C | 2.80718 | 1.48549 208 C | 207 C | 2.77624 | 1.46912 210 C | 170 C | 2.75999 | 1.46053 210 C | 172 C | 2.76415 | 1.46272 210 C | 209 C | 2.77627 | 1.46914 211 C | 165 C | 2.72259 | 1.44073 211 C | 209 C | 2.79405 | 1.47855 212 C | 151 C | 2.80519 | 1.48444 212 C | 211 C | 2.77697 | 1.46951 214 C | 149 C | 2.75940 | 1.46021 214 C | 151 C | 2.76192 | 1.46154 214 C | 213 C | 2.77329 | 1.46756 215 C | 144 C | 2.73049 | 1.44491 215 C | 213 C | 2.79211 | 1.47752 216 C | 158 C | 2.80423 | 1.48393 216 C | 215 C | 2.77009 | 1.46587 218 C | 156 C | 2.76140 | 1.46127 218 C | 158 C | 2.75597 | 1.45840 218 C | 217 C | 2.77800 | 1.47005 219 C | 137 C | 2.72723 | 1.44319 219 C | 217 C | 2.78690 | 1.47477 220 C | 200 C | 2.80354 | 1.48357 220 C | 219 C | 2.77413 | 1.46801 222 C | 201 C | 2.72648 | 1.44279 222 C | 221 C | 2.76349 | 1.46238 223 C | 204 C | 2.71567 | 1.43707 223 C | 221 C | 2.76888 | 1.46523 224 C | 221 C | 2.67525 | 1.41568 226 C | 205 C | 2.72028 | 1.43951 226 C | 223 C | 2.80977 | 1.48687 226 C | 225 C | 2.76226 | 1.46172 227 C | 208 C | 2.71290 | 1.43560 227 C | 225 C | 2.77636 | 1.46918 228 C | 224 C | 2.60602 | 1.37904 228 C | 225 C | 2.67285 | 1.41441 230 C | 209 C | 2.72506 | 1.44204 230 C | 227 C | 2.80585 | 1.48479 230 C | 229 C | 2.76190 | 1.46153 231 C | 212 C | 2.71092 | 1.43456 231 C | 229 C | 2.77363 | 1.46774 232 C | 228 C | 2.60378 | 1.37786 232 C | 229 C | 2.67415 | 1.41510 234 C | 213 C | 2.72561 | 1.44233 234 C | 231 C | 2.80574 | 1.48473 234 C | 233 C | 2.75756 | 1.45924 235 C | 216 C | 2.71704 | 1.43780 235 C | 233 C | 2.77195 | 1.46685 236 C | 232 C | 2.60390 | 1.37792 236 C | 233 C | 2.67515 | 1.41563 238 C | 217 C | 2.72343 | 1.44118 238 C | 235 C | 2.80093 | 1.48219 238 C | 237 C | 2.76246 | 1.46183 239 C | 220 C | 2.71379 | 1.43608 239 C | 222 C | 2.80301 | 1.48329 239 C | 237 C | 2.77168 | 1.46671 240 C | 224 C | 2.60278 | 1.37733 240 C | 236 C | 2.60267 | 1.37727 240 C | 237 C | 2.67415 | 1.41510 ------------------------------------------------------------------------------ number of included internuclear distances: 360 ============================================================================== ============================================================================== internuclear angles ------------------------------------------------------------------------------ center 1 | center 2 | center 3 | degrees ------------------------------------------------------------------------------ 2 C | 1 C | 10 C | 119.07 2 C | 1 C | 14 C | 119.32 10 C | 1 C | 14 C | 119.96 1 C | 2 C | 3 C | 121.06 1 C | 2 C | 13 C | 118.16 3 C | 2 C | 13 C | 118.18 2 C | 3 C | 4 C | 120.70 2 C | 3 C | 7 C | 118.09 4 C | 3 C | 7 C | 119.87 3 C | 4 C | 5 C | 120.77 3 C | 4 C | 103 C | 120.28 5 C | 4 C | 103 C | 117.73 4 C | 5 C | 9 C | 119.22 4 C | 5 C | 134 C | 120.36 9 C | 5 C | 134 C | 119.40 7 C | 6 C | 10 C | 120.99 7 C | 6 C | 18 C | 118.29 10 C | 6 C | 18 C | 117.76 3 C | 7 C | 6 C | 118.91 3 C | 7 C | 8 C | 119.29 6 C | 7 C | 8 C | 120.44 7 C | 8 C | 9 C | 120.78 7 C | 8 C | 111 C | 120.16 9 C | 8 C | 111 C | 118.03 5 C | 9 C | 8 C | 120.05 5 C | 9 C | 133 C | 119.00 8 C | 9 C | 133 C | 120.12 1 C | 10 C | 6 C | 118.40 1 C | 10 C | 17 C | 120.86 6 C | 10 C | 17 C | 118.91 12 C | 11 C | 14 C | 118.63 12 C | 11 C | 27 C | 118.04 14 C | 11 C | 27 C | 120.85 11 C | 12 C | 13 C | 121.32 11 C | 12 C | 26 C | 121.90 13 C | 12 C | 26 C | 108.01 2 C | 13 C | 12 C | 121.20 2 C | 13 C | 101 C | 120.37 12 C | 13 C | 101 C | 109.12 1 C | 14 C | 11 C | 119.76 1 C | 14 C | 16 C | 119.02 11 C | 14 C | 16 C | 119.69 16 C | 15 C | 17 C | 120.02 16 C | 15 C | 38 C | 120.39 17 C | 15 C | 38 C | 118.07 14 C | 16 C | 15 C | 121.00 14 C | 16 C | 39 C | 118.25 15 C | 16 C | 39 C | 119.27 10 C | 17 C | 15 C | 119.14 10 C | 17 C | 19 C | 120.58 15 C | 17 C | 19 C | 118.61 6 C | 18 C | 20 C | 121.44 6 C | 18 C | 108 C | 120.48 20 C | 18 C | 108 C | 108.11 17 C | 19 C | 20 C | 118.24 17 C | 19 C | 34 C | 121.70 20 C | 19 C | 34 C | 117.52 18 C | 20 C | 19 C | 121.43 18 C | 20 C | 33 C | 108.31 19 C | 20 C | 33 C | 121.45 22 C | 21 C | 27 C | 119.85 22 C | 21 C | 41 C | 117.91 27 C | 21 C | 41 C | 120.42 21 C | 22 C | 23 C | 121.62 21 C | 22 C | 26 C | 117.37 23 C | 22 C | 26 C | 118.08 22 C | 23 C | 24 C | 120.88 22 C | 23 C | 43 C | 118.87 24 C | 23 C | 43 C | 118.97 23 C | 24 C | 25 C | 121.25 23 C | 24 C | 105 C | 119.74 25 C | 24 C | 105 C | 118.09 24 C | 25 C | 45 C | 120.02 24 C | 25 C | 189 C | 120.49 45 C | 25 C | 189 C | 118.75 12 C | 26 C | 22 C | 121.36 12 C | 26 C | 102 C | 108.36 22 C | 26 C | 102 C | 120.36 11 C | 27 C | 21 C | 119.78 11 C | 27 C | 40 C | 118.12 21 C | 27 C | 40 C | 120.45 29 C | 28 C | 34 C | 119.54 29 C | 28 C | 50 C | 117.72 34 C | 28 C | 50 C | 121.12 28 C | 29 C | 30 C | 121.12 28 C | 29 C | 33 C | 117.33 30 C | 29 C | 33 C | 118.99 29 C | 30 C | 31 C | 120.71 29 C | 30 C | 52 C | 119.02 31 C | 30 C | 52 C | 119.00 30 C | 31 C | 32 C | 120.51 30 C | 31 C | 109 C | 119.64 32 C | 31 C | 109 C | 118.70 31 C | 32 C | 54 C | 120.04 31 C | 32 C | 141 C | 120.00 54 C | 32 C | 141 C | 119.02 20 C | 33 C | 29 C | 121.67 20 C | 33 C | 107 C | 109.21 29 C | 33 C | 107 C | 119.88 19 C | 34 C | 28 C | 120.76 19 C | 34 C | 35 C | 118.18 28 C | 34 C | 35 C | 119.51 34 C | 35 C | 38 C | 118.71 34 C | 35 C | 48 C | 119.09 38 C | 35 C | 48 C | 120.69 37 C | 36 C | 39 C | 122.43 37 C | 36 C | 58 C | 108.74 39 C | 36 C | 58 C | 120.97 36 C | 37 C | 38 C | 121.92 36 C | 37 C | 47 C | 109.15 38 C | 37 C | 47 C | 121.02 15 C | 38 C | 35 C | 122.07 15 C | 38 C | 37 C | 117.26 35 C | 38 C | 37 C | 118.25 16 C | 39 C | 36 C | 117.32 16 C | 39 C | 40 C | 121.12 36 C | 39 C | 40 C | 119.19 27 C | 40 C | 39 C | 119.45 27 C | 40 C | 56 C | 119.22 39 C | 40 C | 56 C | 119.83 21 C | 41 C | 42 C | 118.83 21 C | 41 C | 55 C | 119.29 42 C | 41 C | 55 C | 120.20 41 C | 42 C | 43 C | 121.56 41 C | 42 C | 60 C | 117.97 43 C | 42 C | 60 C | 117.84 23 C | 43 C | 42 C | 117.65 23 C | 43 C | 44 C | 119.76 42 C | 43 C | 44 C | 121.27 43 C | 44 C | 45 C | 121.11 43 C | 44 C | 127 C | 120.18 45 C | 44 C | 127 C | 117.51 25 C | 45 C | 44 C | 118.87 25 C | 45 C | 190 C | 119.38 44 C | 45 C | 190 C | 120.75 47 C | 46 C | 48 C | 117.73 47 C | 46 C | 88 C | 118.87 48 C | 46 C | 88 C | 120.85 37 C | 47 C | 46 C | 122.14 37 C | 47 C | 59 C | 107.54 46 C | 47 C | 59 C | 120.76 35 C | 48 C | 46 C | 118.72 35 C | 48 C | 49 C | 121.33 46 C | 48 C | 49 C | 118.44 48 C | 49 C | 50 C | 119.65 48 C | 49 C | 76 C | 119.76 50 C | 49 C | 76 C | 118.96 28 C | 50 C | 49 C | 119.30 28 C | 50 C | 51 C | 119.61 49 C | 50 C | 51 C | 119.34 50 C | 51 C | 52 C | 121.02 50 C | 51 C | 78 C | 118.53 52 C | 51 C | 78 C | 117.56 30 C | 52 C | 51 C | 118.00 30 C | 52 C | 53 C | 120.39 51 C | 52 C | 53 C | 120.27 52 C | 53 C | 54 C | 120.59 52 C | 53 C | 117 C | 120.94 54 C | 53 C | 117 C | 117.50 32 C | 54 C | 53 C | 119.45 32 C | 54 C | 140 C | 120.30 53 C | 54 C | 140 C | 119.52 41 C | 55 C | 56 C | 120.14 41 C | 55 C | 68 C | 119.11 56 C | 55 C | 68 C | 119.19 40 C | 56 C | 55 C | 120.48 40 C | 56 C | 57 C | 118.85 55 C | 56 C | 57 C | 119.15 56 C | 57 C | 58 C | 117.99 56 C | 57 C | 82 C | 120.97 58 C | 57 C | 82 C | 118.48 36 C | 58 C | 57 C | 121.74 36 C | 58 C | 59 C | 107.59 57 C | 58 C | 59 C | 121.01 47 C | 59 C | 58 C | 106.97 47 C | 59 C | 84 C | 121.22 58 C | 59 C | 84 C | 121.35 42 C | 60 C | 67 C | 120.82 42 C | 60 C | 125 C | 120.40 67 C | 60 C | 125 C | 109.36 62 C | 61 C | 80 C | 118.52 62 C | 61 C | 81 C | 119.63 80 C | 61 C | 81 C | 120.08 61 C | 62 C | 63 C | 121.25 61 C | 62 C | 66 C | 117.84 63 C | 62 C | 66 C | 117.97 62 C | 63 C | 64 C | 120.65 62 C | 63 C | 97 C | 118.68 64 C | 63 C | 97 C | 119.33 63 C | 64 C | 65 C | 120.94 63 C | 64 C | 129 C | 120.09 65 C | 64 C | 129 C | 118.03 64 C | 65 C | 99 C | 120.04 64 C | 65 C | 175 C | 120.35 99 C | 65 C | 175 C | 118.92 62 C | 66 C | 67 C | 121.05 62 C | 66 C | 126 C | 120.60 67 C | 66 C | 126 C | 108.32 60 C | 67 C | 66 C | 107.93 60 C | 67 C | 68 C | 121.69 66 C | 67 C | 68 C | 121.67 55 C | 68 C | 67 C | 118.51 55 C | 68 C | 81 C | 120.18 67 C | 68 C | 81 C | 118.82 70 C | 69 C | 77 C | 121.00 70 C | 69 C | 113 C | 120.22 77 C | 69 C | 113 C | 109.41 69 C | 70 C | 71 C | 118.21 69 C | 70 C | 74 C | 117.70 71 C | 70 C | 74 C | 121.47 70 C | 71 C | 72 C | 121.04 70 C | 71 C | 92 C | 118.21 72 C | 71 C | 92 C | 119.44 71 C | 72 C | 73 C | 120.83 71 C | 72 C | 115 C | 119.95 73 C | 72 C | 115 C | 118.08 72 C | 73 C | 94 C | 119.49 72 C | 73 C | 162 C | 120.51 94 C | 73 C | 162 C | 119.09 70 C | 74 C | 75 C | 120.31 70 C | 74 C | 85 C | 118.33 75 C | 74 C | 85 C | 119.74 74 C | 75 C | 76 C | 119.22 74 C | 75 C | 88 C | 120.38 76 C | 75 C | 88 C | 118.86 49 C | 76 C | 75 C | 119.98 49 C | 76 C | 77 C | 119.31 75 C | 76 C | 77 C | 118.23 69 C | 77 C | 76 C | 121.86 69 C | 77 C | 78 C | 107.83 76 C | 77 C | 78 C | 121.54 51 C | 78 C | 77 C | 120.72 51 C | 78 C | 114 C | 121.01 77 C | 78 C | 114 C | 108.23 80 C | 79 C | 83 C | 119.89 80 C | 79 C | 89 C | 119.46 83 C | 79 C | 89 C | 119.19 61 C | 80 C | 79 C | 119.89 61 C | 80 C | 96 C | 118.61 79 C | 80 C | 96 C | 119.88 61 C | 81 C | 68 C | 119.37 61 C | 81 C | 82 C | 120.02 68 C | 81 C | 82 C | 119.02 57 C | 82 C | 81 C | 118.71 57 C | 82 C | 83 C | 119.74 81 C | 82 C | 83 C | 120.07 79 C | 83 C | 82 C | 120.05 79 C | 83 C | 84 C | 118.64 82 C | 83 C | 84 C | 119.89 59 C | 84 C | 83 C | 118.03 59 C | 84 C | 87 C | 118.37 83 C | 84 C | 87 C | 121.18 74 C | 85 C | 86 C | 119.91 74 C | 85 C | 91 C | 118.52 86 C | 85 C | 91 C | 119.84 85 C | 86 C | 87 C | 120.38 85 C | 86 C | 89 C | 119.32 87 C | 86 C | 89 C | 118.77 84 C | 87 C | 86 C | 118.92 84 C | 87 C | 88 C | 119.85 86 C | 87 C | 88 C | 119.83 46 C | 88 C | 75 C | 119.32 46 C | 88 C | 87 C | 119.47 75 C | 88 C | 87 C | 119.77 79 C | 89 C | 86 C | 120.40 79 C | 89 C | 90 C | 118.56 86 C | 89 C | 90 C | 118.64 89 C | 90 C | 95 C | 121.75 89 C | 90 C | 100 C | 121.52 95 C | 90 C | 100 C | 108.03 85 C | 91 C | 92 C | 121.41 85 C | 91 C | 95 C | 117.80 92 C | 91 C | 95 C | 117.85 71 C | 92 C | 91 C | 118.42 71 C | 92 C | 93 C | 119.52 91 C | 92 C | 93 C | 120.72 92 C | 93 C | 94 C | 120.96 92 C | 93 C | 123 C | 120.24 94 C | 93 C | 123 C | 117.83 73 C | 94 C | 93 C | 119.74 73 C | 94 C | 161 C | 119.21 93 C | 94 C | 161 C | 120.35 90 C | 95 C | 91 C | 120.97 90 C | 95 C | 120 C | 108.35 91 C | 95 C | 120 C | 120.66 80 C | 96 C | 97 C | 121.28 80 C | 96 C | 100 C | 117.89 97 C | 96 C | 100 C | 118.16 63 C | 97 C | 96 C | 118.04 63 C | 97 C | 98 C | 119.65 96 C | 97 C | 98 C | 120.96 97 C | 98 C | 99 C | 120.85 97 C | 98 C | 121 C | 120.19 99 C | 98 C | 121 C | 117.76 65 C | 99 C | 98 C | 119.16 65 C | 99 C | 176 C | 119.27 98 C | 99 C | 176 C | 120.64 90 C | 100 C | 96 C | 120.99 90 C | 100 C | 119 C | 109.22 96 C | 100 C | 119 C | 120.35 13 C | 101 C | 102 C | 106.86 13 C | 101 C | 103 C | 122.02 102 C | 101 C | 103 C | 120.68 26 C | 102 C | 101 C | 107.65 26 C | 102 C | 105 C | 121.95 101 C | 102 C | 105 C | 120.19 4 C | 103 C | 101 C | 117.30 4 C | 103 C | 104 C | 120.93 101 C | 103 C | 104 C | 119.19 103 C | 104 C | 106 C | 118.99 103 C | 104 C | 196 C | 120.01 106 C | 104 C | 196 C | 119.23 24 C | 105 C | 102 C | 117.73 24 C | 105 C | 106 C | 120.69 102 C | 105 C | 106 C | 119.56 104 C | 106 C | 105 C | 119.00 104 C | 106 C | 197 C | 119.62 105 C | 106 C | 197 C | 119.91 33 C | 107 C | 108 C | 106.69 33 C | 107 C | 109 C | 121.78 108 C | 107 C | 109 C | 121.00 18 C | 108 C | 107 C | 107.67 18 C | 108 C | 111 C | 121.81 107 C | 108 C | 111 C | 120.07 31 C | 109 C | 107 C | 117.92 31 C | 109 C | 110 C | 120.36 107 C | 109 C | 110 C | 119.13 109 C | 110 C | 112 C | 118.62 109 C | 110 C | 154 C | 119.62 112 C | 110 C | 154 C | 119.94 8 C | 111 C | 108 C | 117.57 8 C | 111 C | 112 C | 121.03 108 C | 111 C | 112 C | 119.22 110 C | 112 C | 111 C | 119.57 110 C | 112 C | 155 C | 119.17 111 C | 112 C | 155 C | 119.70 69 C | 113 C | 114 C | 106.73 69 C | 113 C | 115 C | 121.86 114 C | 113 C | 115 C | 120.87 78 C | 114 C | 113 C | 107.79 78 C | 114 C | 117 C | 121.75 113 C | 114 C | 117 C | 119.96 72 C | 115 C | 113 C | 117.60 72 C | 115 C | 116 C | 120.51 113 C | 115 C | 116 C | 119.31 115 C | 116 C | 118 C | 118.50 115 C | 116 C | 147 C | 119.79 118 C | 116 C | 147 C | 119.95 53 C | 117 C | 114 C | 117.18 53 C | 117 C | 118 C | 121.45 114 C | 117 C | 118 C | 119.18 116 C | 118 C | 117 C | 119.76 116 C | 118 C | 148 C | 119.06 117 C | 118 C | 148 C | 119.67 100 C | 119 C | 120 C | 106.76 100 C | 119 C | 121 C | 121.90 120 C | 119 C | 121 C | 120.65 95 C | 120 C | 119 C | 107.63 95 C | 120 C | 123 C | 121.78 119 C | 120 C | 123 C | 120.05 98 C | 121 C | 119 C | 117.35 98 C | 121 C | 122 C | 120.62 119 C | 121 C | 122 C | 119.35 121 C | 122 C | 124 C | 118.74 121 C | 122 C | 168 C | 120.07 124 C | 122 C | 168 C | 119.36 93 C | 123 C | 120 C | 117.48 93 C | 123 C | 124 C | 120.88 120 C | 123 C | 124 C | 119.48 122 C | 124 C | 123 C | 119.28 122 C | 124 C | 169 C | 119.26 123 C | 124 C | 169 C | 119.92 60 C | 125 C | 126 C | 106.72 60 C | 125 C | 127 C | 122.05 126 C | 125 C | 127 C | 120.58 66 C | 126 C | 125 C | 107.66 66 C | 126 C | 129 C | 121.77 125 C | 126 C | 129 C | 120.11 44 C | 127 C | 125 C | 117.17 44 C | 127 C | 128 C | 120.71 125 C | 127 C | 128 C | 119.41 127 C | 128 C | 130 C | 118.79 127 C | 128 C | 182 C | 120.18 130 C | 128 C | 182 C | 119.19 64 C | 129 C | 126 C | 117.62 64 C | 129 C | 130 C | 120.75 126 C | 129 C | 130 C | 119.54 128 C | 130 C | 129 C | 119.16 128 C | 130 C | 183 C | 119.47 129 C | 130 C | 183 C | 119.88 132 C | 131 C | 134 C | 121.58 132 C | 131 C | 135 C | 108.53 134 C | 131 C | 135 C | 122.36 131 C | 132 C | 133 C | 121.55 131 C | 132 C | 136 C | 109.59 133 C | 132 C | 136 C | 121.84 9 C | 133 C | 132 C | 118.77 9 C | 133 C | 155 C | 120.88 132 C | 133 C | 155 C | 118.70 5 C | 134 C | 131 C | 118.62 5 C | 134 C | 196 C | 120.72 131 C | 134 C | 196 C | 118.39 131 C | 135 C | 137 C | 107.76 131 C | 135 C | 199 C | 121.09 137 C | 135 C | 199 C | 121.65 132 C | 136 C | 137 C | 106.88 132 C | 136 C | 156 C | 121.67 137 C | 136 C | 156 C | 121.81 135 C | 137 C | 136 C | 107.15 135 C | 137 C | 219 C | 121.50 136 C | 137 C | 219 C | 121.03 139 C | 138 C | 141 C | 121.91 139 C | 138 C | 142 C | 107.76 141 C | 138 C | 142 C | 122.24 138 C | 139 C | 140 C | 120.73 138 C | 139 C | 143 C | 110.11 140 C | 139 C | 143 C | 120.82 54 C | 140 C | 139 C | 118.16 54 C | 140 C | 148 C | 122.03 139 C | 140 C | 148 C | 118.21 32 C | 141 C | 138 C | 118.59 32 C | 141 C | 154 C | 120.09 138 C | 141 C | 154 C | 119.08 138 C | 142 C | 144 C | 108.34 138 C | 142 C | 157 C | 120.60 144 C | 142 C | 157 C | 121.64 139 C | 143 C | 144 C | 105.84 139 C | 143 C | 149 C | 121.63 144 C | 143 C | 149 C | 121.91 142 C | 144 C | 143 C | 107.85 142 C | 144 C | 215 C | 121.39 143 C | 144 C | 215 C | 120.54 146 C | 145 C | 148 C | 119.62 146 C | 145 C | 149 C | 118.21 148 C | 145 C | 149 C | 120.13 145 C | 146 C | 147 C | 118.61 145 C | 146 C | 150 C | 119.16 147 C | 146 C | 150 C | 120.00 116 C | 147 C | 146 C | 121.32 116 C | 147 C | 162 C | 117.85 146 C | 147 C | 162 C | 118.97 118 C | 148 C | 140 C | 116.79 118 C | 148 C | 145 C | 121.30 140 C | 148 C | 145 C | 120.55 143 C | 149 C | 145 C | 116.74 143 C | 149 C | 214 C | 118.45 145 C | 149 C | 214 C | 121.42 146 C | 150 C | 151 C | 121.57 146 C | 150 C | 163 C | 117.53 151 C | 150 C | 163 C | 117.47 150 C | 151 C | 212 C | 119.68 150 C | 151 C | 214 C | 117.53 212 C | 151 C | 214 C | 120.67 153 C | 152 C | 155 C | 119.58 153 C | 152 C | 156 C | 118.48 155 C | 152 C | 156 C | 119.84 152 C | 153 C | 154 C | 118.71 152 C | 153 C | 157 C | 118.86 154 C | 153 C | 157 C | 120.14 110 C | 154 C | 141 C | 118.12 110 C | 154 C | 153 C | 121.12 141 C | 154 C | 153 C | 118.86 112 C | 155 C | 133 C | 117.57 112 C | 155 C | 152 C | 121.38 133 C | 155 C | 152 C | 119.59 136 C | 156 C | 152 C | 116.63 136 C | 156 C | 218 C | 118.27 152 C | 156 C | 218 C | 121.77 142 C | 157 C | 153 C | 117.49 142 C | 157 C | 158 C | 117.56 153 C | 157 C | 158 C | 121.63 157 C | 158 C | 216 C | 120.00 157 C | 158 C | 218 C | 117.69 216 C | 158 C | 218 C | 120.23 160 C | 159 C | 162 C | 121.74 160 C | 159 C | 163 C | 108.50 162 C | 159 C | 163 C | 122.35 159 C | 160 C | 161 C | 121.30 159 C | 160 C | 164 C | 109.90 161 C | 160 C | 164 C | 121.92 94 C | 161 C | 160 C | 118.89 94 C | 161 C | 169 C | 120.83 160 C | 161 C | 169 C | 118.79 73 C | 162 C | 147 C | 120.26 73 C | 162 C | 159 C | 118.62 147 C | 162 C | 159 C | 118.97 150 C | 163 C | 159 C | 120.67 150 C | 163 C | 165 C | 122.06 159 C | 163 C | 165 C | 107.55 160 C | 164 C | 165 C | 106.54 160 C | 164 C | 170 C | 121.52 165 C | 164 C | 170 C | 122.05 163 C | 165 C | 164 C | 107.40 163 C | 165 C | 211 C | 121.32 164 C | 165 C | 211 C | 120.78 167 C | 166 C | 169 C | 119.18 167 C | 166 C | 170 C | 118.73 169 C | 166 C | 170 C | 119.95 166 C | 167 C | 168 C | 118.75 166 C | 167 C | 171 C | 118.54 168 C | 167 C | 171 C | 120.35 122 C | 168 C | 167 C | 121.55 122 C | 168 C | 176 C | 117.41 167 C | 168 C | 176 C | 119.10 124 C | 169 C | 161 C | 117.47 124 C | 169 C | 166 C | 121.73 161 C | 169 C | 166 C | 119.41 164 C | 170 C | 166 C | 116.66 164 C | 170 C | 210 C | 118.13 166 C | 170 C | 210 C | 121.70 167 C | 171 C | 172 C | 121.77 167 C | 171 C | 177 C | 117.13 172 C | 171 C | 177 C | 117.56 171 C | 172 C | 208 C | 119.76 171 C | 172 C | 210 C | 117.80 208 C | 172 C | 210 C | 120.23 174 C | 173 C | 176 C | 121.46 174 C | 173 C | 177 C | 108.51 176 C | 173 C | 177 C | 122.54 173 C | 174 C | 175 C | 121.52 173 C | 174 C | 178 C | 109.81 175 C | 174 C | 178 C | 121.87 65 C | 175 C | 174 C | 118.97 65 C | 175 C | 183 C | 120.61 174 C | 175 C | 183 C | 119.00 99 C | 176 C | 168 C | 120.48 99 C | 176 C | 173 C | 118.71 168 C | 176 C | 173 C | 118.58 171 C | 177 C | 173 C | 120.83 171 C | 177 C | 179 C | 121.83 173 C | 177 C | 179 C | 107.50 174 C | 178 C | 179 C | 106.67 174 C | 178 C | 184 C | 121.39 179 C | 178 C | 184 C | 122.21 177 C | 179 C | 178 C | 107.38 177 C | 179 C | 207 C | 121.49 178 C | 179 C | 207 C | 120.68 181 C | 180 C | 183 C | 119.04 181 C | 180 C | 184 C | 119.02 183 C | 180 C | 184 C | 119.89 180 C | 181 C | 182 C | 118.94 180 C | 181 C | 185 C | 118.34 182 C | 181 C | 185 C | 120.46 128 C | 182 C | 181 C | 121.47 128 C | 182 C | 190 C | 117.27 181 C | 182 C | 190 C | 119.33 130 C | 183 C | 175 C | 117.70 130 C | 183 C | 180 C | 121.76 175 C | 183 C | 180 C | 119.22 178 C | 184 C | 180 C | 116.84 178 C | 184 C | 206 C | 118.10 180 C | 184 C | 206 C | 121.68 181 C | 185 C | 186 C | 121.64 181 C | 185 C | 191 C | 116.99 186 C | 185 C | 191 C | 117.95 185 C | 186 C | 204 C | 119.73 185 C | 186 C | 206 C | 118.04 204 C | 186 C | 206 C | 120.10 188 C | 187 C | 190 C | 121.35 188 C | 187 C | 191 C | 108.61 190 C | 187 C | 191 C | 122.39 187 C | 188 C | 189 C | 121.46 187 C | 188 C | 192 C | 109.51 189 C | 188 C | 192 C | 121.89 25 C | 189 C | 188 C | 119.07 25 C | 189 C | 197 C | 120.36 188 C | 189 C | 197 C | 119.00 45 C | 190 C | 182 C | 120.43 45 C | 190 C | 187 C | 118.86 182 C | 190 C | 187 C | 118.39 185 C | 191 C | 187 C | 120.96 185 C | 191 C | 193 C | 121.58 187 C | 191 C | 193 C | 107.70 188 C | 192 C | 193 C | 106.84 188 C | 192 C | 198 C | 121.35 193 C | 192 C | 198 C | 121.88 191 C | 193 C | 192 C | 107.24 191 C | 193 C | 203 C | 121.28 192 C | 193 C | 203 C | 120.98 195 C | 194 C | 197 C | 118.95 195 C | 194 C | 198 C | 118.89 197 C | 194 C | 198 C | 120.01 194 C | 195 C | 196 C | 119.12 194 C | 195 C | 199 C | 118.34 196 C | 195 C | 199 C | 120.27 104 C | 196 C | 134 C | 117.36 104 C | 196 C | 195 C | 121.34 134 C | 196 C | 195 C | 119.43 106 C | 197 C | 189 C | 117.77 106 C | 197 C | 194 C | 121.64 189 C | 197 C | 194 C | 119.17 192 C | 198 C | 194 C | 116.81 192 C | 198 C | 202 C | 118.03 194 C | 198 C | 202 C | 121.69 135 C | 199 C | 195 C | 117.03 135 C | 199 C | 200 C | 117.79 195 C | 199 C | 200 C | 121.81 199 C | 200 C | 202 C | 117.95 199 C | 200 C | 220 C | 119.79 202 C | 200 C | 220 C | 120.15 202 C | 201 C | 203 C | 120.87 202 C | 201 C | 222 C | 119.26 203 C | 201 C | 222 C | 117.97 198 C | 202 C | 200 C | 118.31 198 C | 202 C | 201 C | 119.16 200 C | 202 C | 201 C | 120.27 193 C | 203 C | 201 C | 117.78 193 C | 203 C | 204 C | 117.08 201 C | 203 C | 204 C | 122.56 186 C | 204 C | 203 C | 121.11 186 C | 204 C | 223 C | 118.91 203 C | 204 C | 223 C | 118.15 206 C | 205 C | 207 C | 121.08 206 C | 205 C | 226 C | 118.92 207 C | 205 C | 226 C | 118.11 184 C | 206 C | 186 C | 118.31 184 C | 206 C | 205 C | 118.79 186 C | 206 C | 205 C | 120.65 179 C | 207 C | 205 C | 117.83 179 C | 207 C | 208 C | 116.76 205 C | 207 C | 208 C | 122.87 172 C | 208 C | 207 C | 121.35 172 C | 208 C | 227 C | 119.09 207 C | 208 C | 227 C | 117.71 210 C | 209 C | 211 C | 120.96 210 C | 209 C | 230 C | 119.09 211 C | 209 C | 230 C | 118.02 170 C | 210 C | 172 C | 118.51 170 C | 210 C | 209 C | 118.86 172 C | 210 C | 209 C | 120.29 165 C | 211 C | 209 C | 117.92 165 C | 211 C | 212 C | 116.66 209 C | 211 C | 212 C | 122.87 151 C | 212 C | 211 C | 121.55 151 C | 212 C | 231 C | 118.90 211 C | 212 C | 231 C | 117.77 214 C | 213 C | 215 C | 120.69 214 C | 213 C | 234 C | 119.02 215 C | 213 C | 234 C | 118.41 149 C | 214 C | 151 C | 118.94 149 C | 214 C | 213 C | 118.81 151 C | 214 C | 213 C | 120.02 144 C | 215 C | 213 C | 118.22 144 C | 215 C | 216 C | 116.77 213 C | 215 C | 216 C | 122.53 158 C | 216 C | 215 C | 121.29 158 C | 216 C | 235 C | 119.20 215 C | 216 C | 235 C | 117.76 218 C | 217 C | 219 C | 120.73 218 C | 217 C | 238 C | 119.28 219 C | 217 C | 238 C | 118.14 156 C | 218 C | 158 C | 118.61 156 C | 218 C | 217 C | 119.01 158 C | 218 C | 217 C | 120.20 137 C | 219 C | 217 C | 117.89 137 C | 219 C | 220 C | 116.92 217 C | 219 C | 220 C | 122.69 200 C | 220 C | 219 C | 121.06 200 C | 220 C | 239 C | 119.23 219 C | 220 C | 239 C | 117.93 222 C | 221 C | 223 C | 122.98 222 C | 221 C | 224 C | 117.54 223 C | 221 C | 224 C | 117.21 201 C | 222 C | 221 C | 118.33 201 C | 222 C | 239 C | 120.70 221 C | 222 C | 239 C | 119.25 204 C | 223 C | 221 C | 118.44 204 C | 223 C | 226 C | 120.64 221 C | 223 C | 226 C | 119.21 221 C | 224 C | 228 C | 123.07 221 C | 224 C | 240 C | 122.86 228 C | 224 C | 240 C | 107.96 226 C | 225 C | 227 C | 123.22 226 C | 225 C | 228 C | 117.24 227 C | 225 C | 228 C | 117.27 205 C | 226 C | 223 C | 120.77 205 C | 226 C | 225 C | 117.97 223 C | 226 C | 225 C | 119.52 208 C | 227 C | 225 C | 118.62 208 C | 227 C | 230 C | 120.35 225 C | 227 C | 230 C | 119.29 224 C | 228 C | 225 C | 123.01 224 C | 228 C | 232 C | 107.99 225 C | 228 C | 232 C | 122.87 230 C | 229 C | 231 C | 123.20 230 C | 229 C | 232 C | 117.38 231 C | 229 C | 232 C | 117.17 209 C | 230 C | 227 C | 120.95 209 C | 230 C | 229 C | 117.99 227 C | 230 C | 229 C | 119.29 212 C | 231 C | 229 C | 118.64 212 C | 231 C | 234 C | 120.18 229 C | 231 C | 234 C | 119.50 228 C | 232 C | 229 C | 123.12 228 C | 232 C | 236 C | 107.99 229 C | 232 C | 236 C | 122.79 234 C | 233 C | 235 C | 122.95 234 C | 233 C | 236 C | 117.39 235 C | 233 C | 236 C | 117.46 213 C | 234 C | 231 C | 121.20 213 C | 234 C | 233 C | 117.92 231 C | 234 C | 233 C | 119.20 216 C | 235 C | 233 C | 118.86 216 C | 235 C | 238 C | 120.25 233 C | 235 C | 238 C | 119.23 232 C | 236 C | 233 C | 123.19 232 C | 236 C | 240 C | 108.01 233 C | 236 C | 240 C | 122.75 238 C | 237 C | 239 C | 122.92 238 C | 237 C | 240 C | 117.48 239 C | 237 C | 240 C | 117.38 217 C | 238 C | 235 C | 120.83 217 C | 238 C | 237 C | 118.17 235 C | 238 C | 237 C | 119.31 220 C | 239 C | 222 C | 120.39 220 C | 239 C | 237 C | 118.64 222 C | 239 C | 237 C | 119.27 224 C | 240 C | 236 C | 108.06 224 C | 240 C | 237 C | 122.93 236 C | 240 C | 237 C | 123.01 ------------------------------------------------------------------------------ number of included internuclear angles: 720 ============================================================================== library name resolved from: environment library file name is: < /home/scicons/cascade/apps/nwchem-6.8.1//src/basis/libraries/> Summary of "ao basis" -> "" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- * 6-31g* on all atoms NWChem DFT Module ----------------- c240 Basis "ao basis" -> "ao basis" (cartesian) ----- C (Carbon) ---------- Exponent Coefficients -------------- --------------------------------------------------------- 1 S 3.04752490E+03 0.001835 1 S 4.57369510E+02 0.014037 1 S 1.03948690E+02 0.068843 1 S 2.92101550E+01 0.232184 1 S 9.28666300E+00 0.467941 1 S 3.16392700E+00 0.362312 2 S 7.86827240E+00 -0.119332 2 S 1.88128850E+00 -0.160854 2 S 5.44249300E-01 1.143456 3 P 7.86827240E+00 0.068999 3 P 1.88128850E+00 0.316424 3 P 5.44249300E-01 0.744308 4 S 1.68714400E-01 1.000000 5 P 1.68714400E-01 1.000000 6 D 8.00000000E-01 1.000000 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-31g* 6 15 3s2p1d Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-31g* 6 15 3s2p1d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 240 No. of electrons : 1440 Alpha electrons : 720 Beta electrons : 720 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 4 This is a Direct SCF calculation. AO basis - number of functions: 3600 number of shells: 1440 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- PBE0 Method XC Functional Hartree-Fock (Exact) Exchange 0.250 PerdewBurkeErnzerhof Exchange Functional 0.750 Perdew 1991 LDA Correlation Functional 1.000 local PerdewBurkeErnz. Correlation Functional 1.000 non-local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 15.0 434 Grid pruning is: on Number of quadrature shells: 11760 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 4 iters 4 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/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: -9038.46099563 Non-variational initial energy ------------------------------ Total energy = -9227.773601 1-e energy = -155477.628661 2-e energy = 74518.540306 HOMO = -0.162636 LUMO = -0.107661 Time after variat. SCF: 94.9 Time prior to 1st pass: 94.9 Grid_pts file = /scratch/c240_dat.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 16 Max. recs in file = 7916022 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 0.00 781 Stack Space remaining (MW): 262.07 262067068 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -9134.7856948523 -8.09D+04 5.16D-02 1.96D+01 198.0 d= 0,ls=0.0,diis 2 -9136.2272035196 -1.44D+00 5.15D-02 4.91D+00 307.4 d= 0,ls=0.0,diis 3 -9135.5886591079 6.39D-01 1.20D-03 9.42D+00 406.3 d= 0,ls=0.0,diis 4 -9136.8567417190 -1.27D+00 3.08D-02 2.39D-01 505.2 Calculation failed to converge ------------------------------ Total DFT energy = -9136.856741718977 One electron energy = -155556.626666757424 Coulomb energy = 75980.853125361071 Exchange-Corr. energy = -1292.397954077194 Nuclear repulsion energy = 71731.314753754574 Numeric. integr. density = 1439.999946966568 Total iterative time = 410.6s ----------------------- Performance information ----------------------- Timer overhead = 0.00D+00 seconds/call Nr. of calls CPU time (s) Wall time (s) GFlops --------------- ------------------- ------------------------------ ------------------- Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum dft: 1-e 4 4 4 1.20E-2 0.21 1.6 1.6 1.6 1.6 0.39 0.0 0.0 0.0 dft: gues 1 1 1 20. 21. 23. 26. 26. 26. 26. 0.0 0.0 0.0 dft: xc 4 4 4 3.83E+2 3.84E+2 3.84E+2 3.84E+2 3.84E+2 3.84E+2 96. 0.0 0.0 0.0 dft:fck2e 4 4 4 3.70E+2 3.71E+2 3.71E+2 3.71E+2 3.71E+2 3.71E+2 93. 0.0 0.0 0.0 dft:gvxc 4 4 4 13. 13. 13. 13. 13. 13. 3.3 0.0 0.0 0.0 dft:xmrge 4 4 4 0.0 3.13E-2 0.60 1.13E-4 3.41E-2 0.63 0.16 0.0 0.0 0.0 dft:xcopy 4 4 4 2.00E-3 0.59 0.63 2.98E-3 0.60 0.63 0.16 0.0 0.0 0.0 dft:ssw 1104 1286 1447 2.6 3.2 3.6 2.6 3.2 3.6 2.51E-3 0.0 0.0 0.0 dft:xcrho 76 106 136 2.2 3.2 4.6 2.2 3.2 4.7 3.44E-2 0.0 0.0 0.0 dft:tabcd 48 78 100 1.8 2.5 3.5 1.8 2.5 3.6 3.55E-2 0.0 0.0 0.0 dft:ebf 104 159 196 0.26 0.37 0.49 0.26 0.38 0.50 2.55E-3 0.0 0.0 0.0 dft:excf 48 78 100 3.70E-2 5.23E-2 7.40E-2 3.82E-2 5.24E-2 7.21E-2 7.21E-4 0.0 0.0 0.0 dft:diag 5 5 5 8.4 8.7 8.8 9.0 9.0 9.0 1.8 0.0 0.0 0.0 dft:vcoul 4 4 4 1.00E-3 3.78E-3 6.00E-3 3.89E-3 5.00E-3 5.98E-3 1.50E-3 0.0 0.0 0.0 dft:bld12 4 4 4 2.9 3.1 3.1 3.1 3.1 3.1 0.78 0.0 0.0 0.0 dft:diis 4 4 4 9.1 9.5 9.5 9.5 9.5 9.5 2.4 0.0 0.0 0.0 dft:fockb 4 4 4 3.83E+2 3.84E+2 3.86E+2 3.86E+2 3.86E+2 3.86E+2 97. 0.0 0.0 0.0 dft:dgemm 33 33 33 16. 17. 17. 22. 22. 23. 0.69 0.0 0.0 0.0 dft:scfen 1 1 1 1.3 2.1 2.1 2.1 2.1 2.1 2.1 0.0 0.0 0.0 dft:scf 1 1 1 4.28E+2 4.32E+2 4.34E+2 4.41E+2 4.41E+2 4.41E+2 4.41E+2 0.0 0.0 0.0 dft:total 1 1 1 4.35E+2 4.38E+2 4.42E+2 4.56E+2 4.56E+2 4.56E+2 4.56E+2 0.0 0.0 0.0 The average no. of pstat calls per process was 1.79D+03 with a timing overhead of 0.00D+00s !! warning: dft energy failed Task times cpu: 435.0s wall: 456.0s 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: 98 98 6.90e+04 1.61e+04 2.09e+04 0 0 320 number of processes/call 1.09e+00 1.14e+00 1.09e+00 0.00e+00 0.00e+00 bytes total: 2.40e+09 9.85e+08 3.89e+08 0.00e+00 0.00e+00 2.56e+03 bytes remote: 2.27e+09 9.37e+08 3.57e+08 0.00e+00 0.00e+00 0.00e+00 Max memory consumed for GA by this process: 41709600 bytes MA_summarize_allocated_blocks: starting scan ... heap block 'gridpts', handle 69, address 0xde1ef30: type of elements: double precision number of elements: 57247253 address of client space: 0xde1efc0 index for client space: 11304481 total number of bytes: 457978176 MA_summarize_allocated_blocks: scan completed: 1 heap block, 0 stack blocks MA usage statistics: allocation statistics: heap stack ---- ----- current number of blocks 1 0 maximum number of blocks 21 51 current total bytes 457978176 0 maximum total bytes 460736360 599343448 maximum total K-bytes 460737 599344 maximum total M-bytes 461 600 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 ------- 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, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, V. Konjkov, D. Mejia-Rodriguez, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, 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. A. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. 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. T. Wong, Z. Zhang. Total times cpu: 437.0s wall: 510.3s