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