Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_CAM_opt_acetone_UV.com Output=Isavuconazole_GALJUC_2113413_CAM_opt_acetone_UV.log Initial command: /opt/g16/l1.exe "/tmp/Gau-31945.inp" -scrdir="/tmp/" Default is to use a total of 6 processors: 6 via shared-memory 1 via Linda Entering Link 1 = /opt/g16/l1.exe PID= 31957. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision A.03, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 12-Feb-2024 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # cam-b3lyp/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf(cpcm, solvent= acetone) ---------------------------------------------------------------------- 1/38=1,172=1/1; 2/12=2,15=1,17=6,18=5,40=1/2; 3/5=4,6=6,7=1512,11=9,25=1,30=1,70=2101,72=19,74=-40/1,2,3,8; 4//1; 5/5=2,38=5,53=19/2; 8/6=1,10=2,108=10/1; 9/41=10,42=1,70=2/14; 6/7=2,8=2,9=2,10=2/1; 99/5=1,9=1/99; -------------- gaussian input -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S -2.97789 7.92644 6.67322 F -1.99051 10.81868 2.82175 F 2.3665 9.37784 -0.05583 O 1.08462 8.41879 4.4687 N 1.12601 11.19678 5.08969 N 2.14183 10.91793 5.93794 N 2.70428 12.62039 4.56792 N -0.4921 7.38158 6.48992 N 3.76887 4.25475 11.99074 C 3.06009 11.79486 5.58632 C 1.48262 12.21105 4.28378 C -0.10196 10.42793 5.11542 C -0.05517 9.19139 4.17911 C -1.35097 8.33884 4.37351 C -1.36815 7.11733 3.44382 C -1.47798 7.87939 5.80305 C -2.19371 7.22899 8.03399 C -0.87437 7.01305 7.76547 C 2.98523 4.72272 11.2791 C 0.12116 6.43027 8.68239 C -0.11447 6.3717 10.06025 C 0.81813 5.81036 10.9143 C 2.01388 5.30222 10.39759 C 2.26454 5.36247 9.02417 C 1.32272 5.92298 8.17826 C 0.06915 9.64963 2.72942 C 1.17834 9.29579 1.96543 C 1.28241 9.73549 0.65764 C 0.31916 10.52574 0.05753 C -0.79265 10.88602 0.80826 C -0.89403 10.44575 2.11449 H 4.01789 11.84607 6.08498 H 0.82921 12.61582 3.52454 H 0.91457 7.97513 5.32258 H -2.20774 8.974 4.1402 H -2.74396 7.00328 8.93462 H -1.02761 6.78247 10.47526 H 0.62875 5.77104 11.98054 H 3.19195 4.96842 8.62518 H 1.51164 5.96439 7.11285 H 1.95374 8.67876 2.39805 H 0.43933 10.8485 -0.96936 H -1.58146 11.50276 0.39473 H -0.92956 11.08128 4.84044 H -0.24074 10.10461 6.14632 H -0.4856 6.49924 3.61679 H -2.25875 6.51294 3.6274 H -1.37661 7.42712 2.39753 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977885 7.926441 6.673217 2 9 0 -1.990512 10.818677 2.821753 3 9 0 2.366500 9.377844 -0.055833 4 8 0 1.084619 8.418795 4.468697 5 7 0 1.126013 11.196778 5.089685 6 7 0 2.141832 10.917928 5.937943 7 7 0 2.704279 12.620387 4.567924 8 7 0 -0.492100 7.381578 6.489920 9 7 0 3.768872 4.254753 11.990735 10 6 0 3.060094 11.794859 5.586316 11 6 0 1.482619 12.211054 4.283777 12 6 0 -0.101958 10.427927 5.115415 13 6 0 -0.055170 9.191394 4.179112 14 6 0 -1.350967 8.338841 4.373506 15 6 0 -1.368154 7.117334 3.443824 16 6 0 -1.477975 7.879392 5.803049 17 6 0 -2.193710 7.228991 8.033989 18 6 0 -0.874369 7.013047 7.765468 19 6 0 2.985227 4.722723 11.279101 20 6 0 0.121158 6.430270 8.682390 21 6 0 -0.114466 6.371697 10.060249 22 6 0 0.818131 5.810359 10.914302 23 6 0 2.013884 5.302225 10.397588 24 6 0 2.264541 5.362466 9.024174 25 6 0 1.322717 5.922979 8.178258 26 6 0 0.069152 9.649634 2.729421 27 6 0 1.178335 9.295794 1.965430 28 6 0 1.282412 9.735489 0.657636 29 6 0 0.319159 10.525743 0.057530 30 6 0 -0.792652 10.886022 0.808263 31 6 0 -0.894027 10.445752 2.114490 32 1 0 4.017888 11.846071 6.084977 33 1 0 0.829212 12.615816 3.524540 34 1 0 0.914570 7.975127 5.322582 35 1 0 -2.207736 8.973998 4.140204 36 1 0 -2.743962 7.003282 8.934620 37 1 0 -1.027611 6.782474 10.475263 38 1 0 0.628749 5.771037 11.980544 39 1 0 3.191945 4.968417 8.625181 40 1 0 1.511640 5.964392 7.112848 41 1 0 1.953737 8.678760 2.398046 42 1 0 0.439326 10.848501 -0.969363 43 1 0 -1.581462 11.502761 0.394728 44 1 0 -0.929555 11.081285 4.840438 45 1 0 -0.240743 10.104609 6.146315 46 1 0 -0.485597 6.499242 3.616785 47 1 0 -2.258754 6.512943 3.627400 48 1 0 -1.376606 7.427123 2.397526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916677 0.000000 3 F 8.714880 5.416646 0.000000 4 O 4.648253 4.234181 4.799413 0.000000 5 N 5.481301 3.872881 5.596757 2.846845 0.000000 6 N 5.975042 5.176558 6.192551 3.085782 1.352474 7 N 7.665010 5.323188 5.657500 4.504056 2.188566 8 N 2.551392 5.245411 7.416438 2.765358 4.374323 9 N 9.342164 12.661984 13.165580 9.006970 10.139078 10 C 7.252806 5.839894 6.177126 4.068093 2.084469 11 C 6.630492 4.017321 5.257427 3.817568 1.343656 12 C 4.117661 2.996699 5.825613 2.421326 1.449036 13 C 4.045112 2.869847 4.882009 1.407085 2.499180 14 C 2.847035 2.994418 5.875213 2.438756 3.849175 15 C 3.697954 3.804503 5.595100 2.959774 5.056836 16 C 1.734686 4.217845 7.166020 2.939105 4.277229 17 C 1.718449 6.332025 9.531962 4.987422 5.952547 18 C 2.540095 6.337895 8.790236 4.084417 5.353966 19 C 8.187593 11.551856 12.269218 7.978400 9.147619 20 C 3.984893 7.619996 9.491380 4.757909 6.052839 21 C 4.699828 8.700058 10.840998 6.074032 7.037521 22 C 6.072425 9.922755 11.639083 6.958504 7.939425 23 C 6.758343 10.191158 11.225374 6.762270 7.981723 24 C 6.291581 9.292241 9.928755 5.611215 7.128509 25 C 4.977367 7.977311 8.990319 4.477346 6.114812 26 C 5.273268 2.370106 3.620679 2.360343 3.013545 27 C 6.427484 3.618571 2.346055 2.654102 3.657519 28 C 7.590125 4.070471 1.346178 4.036953 4.669356 29 C 7.835444 3.614045 2.349921 4.948086 5.140417 30 C 6.923298 2.343831 3.605760 4.796888 4.701959 31 C 5.609936 1.357046 4.059774 3.683190 3.673743 32 H 8.040545 6.914119 6.821200 4.791936 3.126520 33 H 6.811637 3.416791 5.066240 4.309484 2.133410 34 H 4.120412 4.772779 5.744829 0.977178 3.236971 35 H 2.847220 2.277793 6.220406 3.354960 4.117784 36 H 2.453749 7.245141 10.610542 6.050304 6.880817 37 H 4.423549 8.705994 11.364855 6.574032 7.288939 38 H 6.769143 10.780661 12.684763 7.977862 8.784639 39 H 7.115256 9.734638 9.771612 5.798473 7.453877 40 H 4.919222 7.364961 7.985764 3.632902 5.623145 41 H 6.569929 4.507313 2.584688 2.260651 3.777627 42 H 8.867062 4.503061 2.590631 5.991024 6.107774 43 H 7.359313 2.554553 4.506072 5.763337 5.428321 44 H 4.184229 2.295579 6.143221 3.359158 2.073842 45 H 3.537512 3.824173 6.767019 2.722674 2.043850 46 H 4.194064 4.642668 5.468906 2.622216 5.180113 47 H 3.433967 4.388663 6.570147 3.939314 5.960976 48 H 4.592924 3.472677 4.882123 3.366124 5.265085 6 7 8 9 10 6 N 0.000000 7 N 2.256472 0.000000 8 N 4.443878 6.430865 0.000000 9 N 9.147757 11.234559 7.628360 0.000000 10 C 1.317518 1.358390 5.736866 9.918273 0.000000 11 C 2.200682 1.319373 5.664841 11.310477 2.087643 12 C 2.439518 3.602998 3.364776 10.018055 3.476899 13 C 3.301700 4.418566 2.967520 10.000759 4.296874 14 C 4.615062 5.900377 2.476532 10.045631 5.733448 15 C 5.743270 6.937716 3.180565 10.374637 6.788144 16 C 4.727991 6.441569 1.300600 8.885655 5.997660 17 C 6.066184 8.066663 2.302804 7.749472 7.378395 18 C 5.261693 7.380601 1.381654 6.857168 6.564635 19 C 8.223129 10.367831 6.488264 1.157376 9.079015 20 C 5.635085 7.868856 2.467387 5.383664 6.855788 21 C 6.538540 8.783911 3.729573 4.825820 7.713922 22 C 7.252834 9.497923 4.874484 3.505066 8.320341 23 C 7.172233 9.381744 5.086603 2.591389 8.148447 24 C 6.356338 8.528127 4.254213 3.505784 7.336719 25 C 5.535294 7.732949 2.876031 4.827177 6.649482 26 C 4.024821 4.375998 4.427238 11.338633 4.659353 27 C 4.397784 4.489365 5.188987 11.516498 4.785098 28 C 5.478906 5.063072 6.534931 12.831995 5.629658 29 C 6.168890 5.515432 7.205523 13.915000 6.300068 30 C 5.909808 5.419557 6.682266 13.777841 6.204791 31 C 4.904914 4.867872 5.356780 12.554334 5.432195 32 H 2.098250 2.150949 6.358905 9.621231 1.081043 33 H 3.229599 2.145821 6.159269 12.256649 3.146701 34 H 3.247294 5.034978 1.921900 8.151839 4.388984 35 H 5.092099 6.132454 3.316681 10.937182 6.148051 36 H 6.940858 8.961207 3.345228 7.701380 8.237561 37 H 6.909025 9.105212 4.065545 5.629590 8.107721 38 H 8.080404 10.303803 5.830703 3.487061 9.115044 39 H 6.612161 8.674779 4.894372 3.488426 7.473446 40 H 5.129821 7.225046 2.532080 5.640190 6.222729 41 H 4.192866 4.561590 4.940469 10.718500 4.593383 42 H 7.114367 6.239482 8.278165 14.917357 7.123268 43 H 6.703147 6.085411 7.437891 14.684246 6.970075 44 H 3.265673 3.955736 4.074308 10.945479 4.121022 45 H 2.526177 4.182537 2.756110 9.189944 3.750476 46 H 5.640562 6.967668 3.005572 9.657188 6.670423 47 H 6.641360 7.925727 3.474135 10.553534 7.747653 48 H 6.090951 6.952283 4.187137 11.338851 6.994984 11 12 13 14 15 11 C 0.000000 12 C 2.526272 0.000000 13 C 3.390294 1.551730 0.000000 14 C 4.799093 2.544550 1.563242 0.000000 15 C 5.897322 3.918864 2.562479 1.535149 0.000000 16 C 5.462289 2.976793 2.526439 1.506923 2.481680 17 C 7.238815 4.809022 4.825397 3.916774 4.665150 18 C 6.685570 4.390991 4.275305 3.672912 4.351012 19 C 10.357002 8.948245 8.923165 8.919985 9.277804 20 C 7.390456 5.362309 5.285301 4.937234 5.489324 21 C 8.367580 6.395666 6.522421 6.143097 6.775307 22 C 9.239822 7.469644 7.586622 7.340315 7.892786 23 C 9.240825 7.658391 7.620765 7.538755 7.942773 24 C 8.365759 6.821848 6.596694 6.599956 6.885952 25 C 7.398137 5.630743 5.345491 5.240335 5.575136 26 C 3.312821 2.515549 1.525465 2.537308 2.998127 27 C 3.737120 3.583752 2.536301 3.621044 3.662778 28 C 4.395157 4.718871 3.806042 4.763717 4.652212 29 C 4.696283 5.076328 4.348338 5.118546 5.092275 30 C 4.360248 4.386168 3.844251 4.417104 4.634695 31 C 3.670224 3.103746 2.557295 3.122663 3.615286 32 H 3.131313 4.463666 5.222014 6.637349 7.638461 33 H 1.080377 2.860912 3.596841 4.875083 5.921844 34 H 4.398281 2.663170 1.930602 2.483081 3.078371 35 H 4.910994 2.738475 2.163866 1.091745 2.153380 36 H 8.161815 5.770156 5.884921 4.952566 5.661687 37 H 8.608440 6.547834 6.811024 6.305416 7.047640 38 H 10.071898 8.327698 8.545696 8.269215 8.869934 39 H 8.615415 7.278359 6.938647 7.076337 7.229025 40 H 6.857497 5.149425 4.634139 4.619147 4.804605 41 H 4.031753 3.830086 2.733258 3.865107 3.816630 42 H 5.526345 6.123267 5.431144 6.168451 6.055147 43 H 5.001497 5.062518 4.689728 5.088634 5.345508 44 H 2.721182 1.089682 2.184855 2.813648 4.225613 45 H 3.297899 1.089289 2.176761 2.737405 4.183100 46 H 6.078121 4.222279 2.783732 2.169243 1.091265 47 H 6.848151 4.710951 3.512018 2.171326 1.091859 48 H 5.883800 4.244582 2.834236 2.176324 1.091229 16 17 18 19 20 16 C 0.000000 17 C 2.431541 0.000000 18 C 2.228448 1.363597 0.000000 19 C 7.737692 6.605567 5.699797 0.000000 20 C 3.598303 2.533178 1.473584 4.226289 0.000000 21 C 4.717632 3.027200 2.500960 3.716559 1.399087 22 C 5.973099 4.402261 3.771760 2.452006 2.418986 23 C 6.320179 5.196429 4.265791 1.434014 2.792275 24 C 5.542291 4.933597 3.763179 2.452214 2.418907 25 C 4.160895 3.753897 2.487133 3.717497 1.398298 26 C 3.869696 6.254478 5.762256 10.289557 6.767928 27 C 4.877448 7.243602 6.562390 10.531966 7.378781 28 C 6.126998 8.530917 7.911047 11.867726 8.756121 29 C 6.576006 8.989270 8.554288 12.911492 9.549886 30 C 5.870041 8.218756 7.962997 12.723878 9.093440 31 C 4.531299 6.861282 6.611914 11.480060 7.764793 32 H 6.783696 7.981230 7.079290 8.876227 7.159746 33 H 5.740072 7.647946 7.230400 11.273089 8.084908 34 H 2.442189 4.191641 3.177041 7.095482 3.782115 35 H 2.120322 4.266944 4.331944 9.798166 5.703135 36 H 3.489560 1.079286 2.205083 6.597056 2.932725 37 H 4.820336 2.742076 2.723901 4.581659 2.158266 38 H 6.858928 5.066281 4.644224 2.672821 3.401479 39 H 6.184364 5.870688 4.631903 2.673273 3.401473 40 H 3.784256 4.022105 2.686751 4.590301 2.148009 41 H 4.899968 7.146118 6.291423 9.776878 6.921491 42 H 7.639189 10.054555 9.629838 13.929524 10.619714 43 H 6.510718 8.774866 8.659406 13.612242 9.864807 44 H 3.388142 5.161107 5.010929 9.859676 6.123441 45 H 2.569079 3.955575 3.546956 8.106607 4.479220 46 H 2.769364 4.791855 4.198418 8.597309 5.102280 47 H 2.685190 4.464861 4.392065 9.447367 5.587821 48 H 3.436919 5.698827 5.407264 10.257765 6.537318 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.405710 1.398220 0.000000 24 C 2.784183 2.421837 1.397399 0.000000 25 C 2.410131 2.784462 2.405925 1.384479 0.000000 26 C 8.032411 9.071564 9.026779 7.926125 6.719316 27 C 8.703320 9.610427 9.367392 8.153329 7.070782 28 C 10.083427 10.991879 10.726395 9.491410 8.431881 29 C 10.839673 11.847081 11.707862 10.528278 9.388226 30 C 10.316894 11.423178 11.445986 10.361336 9.133642 31 C 8.963299 10.092326 10.174553 9.141120 7.882811 32 H 7.927667 8.366041 8.089287 7.331455 6.835846 33 H 9.088181 10.046042 10.105981 9.215055 8.166683 34 H 5.106407 5.996904 5.840255 4.727600 3.540167 35 H 6.797108 8.065537 8.393977 7.543049 6.170794 36 H 2.929196 4.246259 5.260320 5.271186 4.275163 37 H 1.083886 2.131789 3.383469 3.867861 3.396911 38 H 2.144923 1.083644 2.155025 3.403361 3.868082 39 H 3.867941 3.403518 2.154224 1.083766 2.145913 40 H 3.390766 3.867264 3.388249 2.140641 1.082823 41 H 8.264948 9.057811 8.683161 7.416197 6.434545 42 H 11.916409 12.913089 12.745508 11.545509 10.426894 43 H 11.040933 12.199300 12.305705 11.267755 10.007575 44 H 7.077501 8.229756 8.540684 7.772438 6.543844 45 H 5.410125 6.503499 6.798497 6.086579 4.905021 46 H 6.455403 7.445000 7.325268 6.172145 4.940558 47 H 6.782291 7.941019 8.096710 7.135052 5.821108 48 H 7.837362 8.942386 8.944921 7.837935 6.554819 26 27 28 29 30 26 C 0.000000 27 C 1.392542 0.000000 28 C 2.402429 1.383651 0.000000 29 C 2.822954 2.427147 1.382926 0.000000 30 C 2.441764 2.784358 2.377458 1.389073 0.000000 31 C 1.392716 2.374722 2.713629 2.389415 1.382152 32 H 5.628198 5.615838 6.433771 7.194024 7.204630 33 H 3.163565 3.684462 4.089109 4.080284 3.605661 34 H 3.200498 3.617209 4.999590 5.880555 5.636221 35 H 2.762429 4.037161 4.988916 5.045923 4.093914 36 H 7.308987 8.319233 9.601308 10.029615 9.215257 37 H 8.331960 9.143316 10.509153 11.151458 10.504532 38 H 10.046887 10.631485 12.014674 12.839834 12.369451 39 H 8.150191 8.193479 9.479086 10.608554 10.582971 40 H 5.905609 6.140460 7.479537 8.485602 8.323461 41 H 2.145709 1.081266 2.143917 3.400177 3.865497 42 H 3.905805 3.401477 2.143995 1.083108 2.163130 43 H 3.407257 3.867077 3.375521 2.163476 1.083328 44 H 2.739239 3.987085 4.919329 4.974346 4.039221 45 H 3.460954 4.488626 5.708051 6.128960 5.423100 46 H 3.319658 3.649157 4.728183 5.434026 5.217846 47 H 4.008035 4.724403 5.634195 5.957531 5.405627 48 H 2.672064 3.194740 3.927613 4.237056 3.851070 31 32 33 34 35 31 C 0.000000 32 H 6.469356 0.000000 33 H 3.109175 4.161250 0.000000 34 H 4.434734 5.019565 4.977573 0.000000 35 H 2.827615 7.126664 4.781729 3.484904 0.000000 36 H 7.860473 8.791797 8.575376 5.232223 5.211304 37 H 9.129073 8.388783 9.262193 5.634236 6.806500 38 H 11.023195 9.118663 10.880955 7.019128 8.931715 39 H 9.438510 7.378140 9.491141 5.013372 8.081847 40 H 7.131157 6.475488 7.588353 2.757644 5.632770 41 H 3.363395 5.280723 4.246640 3.182433 4.521077 42 H 3.383812 7.972764 4.844644 6.933304 6.052138 43 H 2.132467 7.990589 4.104383 6.554245 4.562395 44 H 2.799278 5.158582 2.679484 3.644376 2.562173 45 H 4.098630 4.601347 3.784794 2.558902 3.028502 46 H 4.242481 7.413631 6.256973 2.654891 3.060089 47 H 4.429262 8.595241 6.840407 3.883505 2.514431 48 H 3.070035 7.888280 5.749637 3.755762 2.473970 36 37 38 39 40 36 H 0.000000 37 H 2.316937 0.000000 38 H 4.708637 2.456095 0.000000 39 H 6.282628 4.951592 4.297980 0.000000 40 H 4.744291 4.292189 4.950894 2.470332 0.000000 41 H 8.222068 8.816222 10.101223 7.353708 5.458260 42 H 11.090893 12.233722 13.911025 11.584799 9.504026 43 H 9.722473 11.144732 13.113688 11.542245 9.239802 44 H 6.056774 7.088063 9.033723 8.287231 6.107853 45 H 4.864050 5.513214 7.319432 6.656470 4.598525 46 H 5.799452 6.885690 8.469033 6.399357 4.061709 47 H 5.351864 6.962872 8.869223 7.554700 5.163829 48 H 6.692003 8.110931 9.929668 8.105589 5.719773 41 42 43 44 45 41 H 0.000000 42 H 4.282600 0.000000 43 H 4.948323 2.524358 0.000000 44 H 4.477809 5.973425 4.512977 0.000000 45 H 4.571467 7.186706 6.069029 1.770218 0.000000 46 H 3.490841 6.387824 6.051262 4.763354 4.411026 47 H 4.893583 6.870730 5.983910 4.909988 4.828806 48 H 3.557777 5.132190 4.545766 4.418209 4.744738 46 47 48 46 H 0.000000 47 H 1.773242 0.000000 48 H 1.772414 1.768191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299616 0.0724507 0.0654829 Standard basis: 6-311++G(2d,3p) (5D, 7F) 1066 basis functions, 1571 primitive gaussians, 1128 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4598742199 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1066 RedAO= T EigKep= 1.29D-06 NBF= 1066 NBsUse= 1059 1.00D-06 EigRej= 7.84D-07 NBFU= 1059 ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor=20419 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor=20419 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 761. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2416 615. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3581. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 3042 2478. Error on total polarization charges = 0.02222 SCF Done: E(RCAM-B3LYP) = -1795.21395764 A.U. after 16 cycles NFock= 16 Conv=0.31D-08 -V/T= 2.0029 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 GSVD: LWork= -1505 too small for GESVD, short by 6650 words or 6650 for optimal perf. Range of M.O.s used for correlation: 36 1059 NBasis= 1066 NAE= 113 NBE= 113 NFC= 35 NFV= 0 NROrb= 1024 NOA= 78 NOB= 78 NVA= 946 NVB= 946 **** Warning!!: The largest alpha MO coefficient is 0.12218516D+03 NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 20.4930, EpsInf= 1.8463) Inv3: Mode=1 IEnd= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 761. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2416 615. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3581. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 3042 2478. 40 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Iteration 1 Dimension 40 NMult 0 NNew 40 CISAX will form 20 AO SS matrices at one time. New state 2 was old state 7 New state 4 was old state 2 New state 5 was old state 8 New state 6 was old state 15 New state 7 was old state 17 New state 8 was old state 4 New state 9 was old state 19 New state 10 was old state 6 Iteration 2 Dimension 60 NMult 40 NNew 20 New state 4 was old state 6 New state 6 was old state 4 New state 8 was old state 10 New state 10 was old state 11 Iteration 3 Dimension 80 NMult 60 NNew 20 Iteration 4 Dimension 100 NMult 80 NNew 20 New state 5 was old state 6 New state 6 was old state 5 Iteration 5 Dimension 120 NMult 100 NNew 20 Iteration 6 Dimension 138 NMult 120 NNew 18 Iteration 7 Dimension 150 NMult 138 NNew 12 Iteration 8 Dimension 160 NMult 150 NNew 10 Iteration 9 Dimension 166 NMult 160 NNew 6 Iteration 10 Dimension 170 NMult 166 NNew 4 *********************************************************************** Excited states from singles matrix: *********************************************************************** Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 -1.8654 1.0489 -1.4767 6.7605 0.7489 2 -0.0770 -0.1614 0.6526 0.4579 0.0550 3 0.1494 -0.6302 1.1357 1.7093 0.2188 4 -0.1147 -0.0459 0.0157 0.0155 0.0020 5 0.0892 0.1264 -0.3517 0.1476 0.0208 6 0.0670 -0.0642 -0.2350 0.0638 0.0091 7 0.7317 -0.4768 0.3062 0.8565 0.1234 8 0.6947 -0.0798 -1.1803 1.8821 0.2755 9 0.0514 -0.1012 0.3772 0.1552 0.0230 10 -0.4009 -0.0392 0.3473 0.2829 0.0431 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.3099 -0.1737 0.2449 0.1862 0.7470 2 0.0143 0.0292 -0.1174 0.0148 0.0548 3 -0.0275 0.1215 -0.2199 0.0639 0.2218 4 0.0234 0.0084 -0.0021 0.0006 0.0021 5 -0.0190 -0.0273 0.0741 0.0066 0.0208 6 -0.0153 0.0110 0.0490 0.0028 0.0086 7 -0.1585 0.1036 -0.0663 0.0403 0.1242 8 -0.1527 0.0188 0.2608 0.0917 0.2783 9 -0.0113 0.0225 -0.0832 0.0076 0.0227 10 0.0915 0.0094 -0.0795 0.0148 0.0431 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 5.7790 4.9690 -3.7066 2 -2.0029 -0.1422 -0.3103 3 -4.8956 -1.2176 0.1287 4 -0.4074 -0.7078 -0.7721 5 0.8445 -0.0252 -0.4667 6 0.0721 -0.5379 0.1336 7 -2.7501 -3.1023 1.7048 8 2.7133 -3.5524 1.8751 9 -1.5493 -0.2919 0.1275 10 -0.8301 1.7574 -1.4244 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0453 -4.2184 8.2439 3.4801 5.6179 -0.0056 2 -0.1013 0.8687 -3.4107 0.2658 0.0784 -1.1434 3 -1.0070 3.6479 -3.6851 0.0286 -0.4949 -2.2002 4 -0.5117 -0.1575 -1.1828 0.9046 -0.2494 1.0066 5 -0.0930 -0.8223 2.0799 -0.4343 -0.1562 0.7734 6 -0.0227 0.3344 1.8005 -0.1764 -0.2140 0.5996 7 -0.7001 2.4401 -1.7628 -1.5236 -2.9678 0.9338 8 -0.0591 0.2611 8.3711 -1.7827 -2.1537 3.4935 9 -0.0853 0.5988 -0.9184 -0.3428 -0.0399 -1.4568 10 0.1608 0.6461 -2.5229 1.1048 1.2833 -1.1555 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 121.8578 62.7984 -98.7322 28.6413 89.68 2 -2.3619 44.3155 -27.7599 4.7312 89.16 3 -225.3917 318.7677 -246.7263 -51.1168 91.87 4 -7.4942 31.8950 -74.9915 -16.8636 119.64 5 -117.7144 -55.3858 6.0182 -55.6940 129.56 6 -9.3547 8.1748 -0.3357 -0.5052 90.89 7 -42.4497 120.9765 -73.3879 1.7130 89.90 8 -3.5383 9.6788 19.0485 8.3963 89.69 9 19.4815 -8.3090 -10.2400 0.3108 89.88 10 46.1466 30.1107 90.0560 55.4377 79.42 1/2[<0|r|b>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) 1 7623.1961 -3685.8233 -3870.6684 22.2348 2 -109.1035 -16.2201 143.2096 5.9620 3 517.2489 -542.6400 -103.3502 -42.9138 4 -33.0409 -22.9577 8.5858 -15.8043 5 -53.2733 2.2528 -116.0551 -55.6919 6 -3.4159 -24.4413 22.1990 -1.8861 7 1422.9211 -1046.0543 -369.2072 2.5532 8 -1333.0360 -200.5186 1565.0612 10.5022 9 56.2800 -20.8869 -34.0191 0.4580 10 -235.3499 48.7639 349.8226 54.4122 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.5781 -0.1822 -0.3616 1.1219 0.7479 2 -0.0011 -0.0047 -0.0766 0.0824 0.0549 3 -0.0041 -0.0766 -0.2497 0.3304 0.2203 4 -0.0027 -0.0004 -0.0000 0.0031 0.0021 5 -0.0017 -0.0034 -0.0261 0.0312 0.0208 6 -0.0010 -0.0007 -0.0115 0.0132 0.0088 7 -0.1160 -0.0494 -0.0203 0.1857 0.1238 8 -0.1061 -0.0015 -0.3078 0.4154 0.2769 9 -0.0006 -0.0023 -0.0314 0.0342 0.0228 10 -0.0367 -0.0004 -0.0276 0.0646 0.0431 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 4.5216 eV 274.20 nm f=0.7489 =0.000 113 -> 114 0.68507 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-DFT) = -1795.04779156 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. Excited State 2: Singlet-?Sym 4.9067 eV 252.68 nm f=0.0550 =0.000 109 -> 114 0.49195 113 -> 115 0.36506 113 -> 116 -0.17259 113 -> 117 0.13089 113 -> 118 -0.16843 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 5.2259 eV 237.25 nm f=0.2188 =0.000 109 -> 114 -0.21585 110 -> 120 0.12231 112 -> 115 -0.13184 112 -> 116 -0.31552 113 -> 115 0.43741 113 -> 117 -0.13271 113 -> 118 0.20365 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 5.2696 eV 235.28 nm f=0.0020 =0.000 109 -> 114 -0.14014 110 -> 120 -0.21278 112 -> 115 0.21846 112 -> 116 0.44809 113 -> 115 0.26646 113 -> 116 -0.12179 113 -> 118 0.15415 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 5.7512 eV 215.58 nm f=0.0208 =0.000 103 -> 114 0.10007 103 -> 115 0.12305 107 -> 114 0.32936 107 -> 115 0.41639 107 -> 117 -0.11597 107 -> 118 0.19764 112 -> 114 0.10131 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 5.8123 eV 213.31 nm f=0.0091 =0.000 113 -> 118 -0.25828 113 -> 119 -0.21416 113 -> 122 0.19305 113 -> 124 0.29821 113 -> 125 -0.22390 113 -> 128 0.12371 113 -> 131 0.19098 113 -> 137 -0.10969 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 5.8813 eV 210.81 nm f=0.1234 =0.000 104 -> 115 0.16369 106 -> 114 0.10613 108 -> 114 0.44910 109 -> 114 -0.18983 110 -> 114 0.15337 111 -> 114 0.17853 112 -> 114 -0.15227 113 -> 117 0.17241 113 -> 118 -0.16708 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 5.9758 eV 207.48 nm f=0.2755 =0.000 108 -> 114 -0.25236 109 -> 114 -0.31274 113 -> 115 0.11277 113 -> 116 -0.14097 113 -> 117 0.37292 113 -> 118 -0.21207 113 -> 119 0.14313 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 6.0402 eV 205.27 nm f=0.0230 =0.000 110 -> 115 0.19745 110 -> 116 0.39591 112 -> 115 -0.10510 112 -> 120 0.40592 112 -> 121 0.10118 112 -> 122 0.11133 112 -> 123 -0.11625 112 -> 124 -0.10475 113 -> 116 0.10772 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 6.2220 eV 199.27 nm f=0.0431 =0.000 109 -> 114 0.10167 113 -> 116 0.13629 113 -> 117 0.38394 113 -> 118 0.35359 113 -> 121 0.18935 113 -> 128 0.10771 113 -> 131 0.16790 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.97229 -24.78285 -24.77635 -19.20328 -14.48394 Alpha occ. eigenvalues -- -14.42082 -14.40957 -14.40188 -14.38927 -10.34837 Alpha occ. eigenvalues -- -10.34528 -10.34035 -10.33479 -10.32060 -10.30533 Alpha occ. eigenvalues -- -10.30463 -10.30168 -10.30145 -10.29953 -10.29137 Alpha occ. eigenvalues -- -10.28833 -10.28433 -10.28247 -10.27843 -10.27800 Alpha occ. eigenvalues -- -10.27328 -10.27132 -10.27036 -10.26828 -10.26778 Alpha occ. eigenvalues -- -10.24262 -8.06067 -6.02439 -6.02052 -6.01783 Alpha occ. eigenvalues -- -1.32840 -1.32362 -1.17995 -1.13152 -1.07697 Alpha occ. eigenvalues -- -1.01103 -1.00142 -0.97638 -0.97582 -0.93989 Alpha occ. eigenvalues -- -0.91928 -0.90355 -0.89382 -0.87037 -0.85812 Alpha occ. eigenvalues -- -0.85043 -0.83298 -0.82163 -0.76400 -0.74846 Alpha occ. eigenvalues -- -0.73280 -0.72358 -0.71511 -0.71416 -0.69398 Alpha occ. eigenvalues -- -0.68218 -0.67544 -0.64751 -0.64592 -0.63095 Alpha occ. eigenvalues -- -0.62470 -0.62150 -0.60682 -0.60103 -0.58441 Alpha occ. eigenvalues -- -0.57346 -0.56870 -0.56142 -0.55751 -0.55248 Alpha occ. eigenvalues -- -0.54271 -0.53890 -0.52965 -0.52677 -0.52358 Alpha occ. eigenvalues -- -0.51466 -0.51341 -0.51140 -0.50585 -0.50173 Alpha occ. eigenvalues -- -0.49592 -0.48636 -0.48230 -0.47874 -0.46995 Alpha occ. eigenvalues -- -0.46111 -0.45839 -0.45385 -0.44752 -0.44413 Alpha occ. eigenvalues -- -0.43943 -0.43675 -0.43157 -0.42542 -0.41717 Alpha occ. eigenvalues -- -0.41430 -0.41277 -0.37710 -0.36671 -0.36495 Alpha occ. eigenvalues -- -0.36207 -0.35860 -0.35388 -0.33749 -0.33376 Alpha occ. eigenvalues -- -0.33210 -0.31259 -0.29384 Alpha virt. eigenvalues -- -0.03683 -0.00343 0.00462 0.01107 0.01443 Alpha virt. eigenvalues -- 0.01854 0.02274 0.02290 0.02744 0.02894 Alpha virt. eigenvalues -- 0.02968 0.03661 0.03880 0.04513 0.04566 Alpha virt. eigenvalues -- 0.04713 0.04867 0.05144 0.05722 0.05957 Alpha virt. eigenvalues -- 0.06244 0.06479 0.06538 0.06834 0.07301 Alpha virt. eigenvalues -- 0.07489 0.07577 0.07805 0.08161 0.08718 Alpha virt. eigenvalues -- 0.08890 0.09154 0.09554 0.09921 0.10162 Alpha virt. eigenvalues -- 0.10315 0.10729 0.10861 0.11274 0.11660 Alpha virt. eigenvalues -- 0.11935 0.12179 0.12468 0.12556 0.12804 Alpha virt. eigenvalues -- 0.12933 0.13194 0.13290 0.13640 0.13965 Alpha virt. eigenvalues -- 0.14260 0.14410 0.14485 0.14580 0.14676 Alpha virt. eigenvalues -- 0.14890 0.15047 0.15196 0.15556 0.15624 Alpha virt. eigenvalues -- 0.15808 0.16053 0.16246 0.16688 0.16753 Alpha virt. eigenvalues -- 0.16957 0.17115 0.17249 0.17280 0.17652 Alpha virt. eigenvalues -- 0.18014 0.18272 0.18543 0.18621 0.18744 Alpha virt. eigenvalues -- 0.18952 0.19177 0.19511 0.19769 0.20064 Alpha virt. eigenvalues -- 0.20275 0.20429 0.20645 0.20950 0.20963 Alpha virt. eigenvalues -- 0.21201 0.21630 0.21724 0.22027 0.22278 Alpha virt. eigenvalues -- 0.22676 0.22759 0.23045 0.23330 0.23484 Alpha virt. eigenvalues -- 0.23608 0.23874 0.24127 0.24394 0.24703 Alpha virt. eigenvalues -- 0.24862 0.24995 0.25371 0.25792 0.26014 Alpha virt. eigenvalues -- 0.26180 0.26329 0.26408 0.26766 0.27022 Alpha virt. eigenvalues -- 0.27489 0.27584 0.27715 0.27831 0.28247 Alpha virt. eigenvalues -- 0.28345 0.28580 0.28845 0.29199 0.29349 Alpha virt. eigenvalues -- 0.29506 0.29608 0.29955 0.30094 0.30309 Alpha virt. eigenvalues -- 0.30430 0.30691 0.30786 0.30955 0.31234 Alpha virt. eigenvalues -- 0.31388 0.31788 0.31809 0.32035 0.32364 Alpha virt. eigenvalues -- 0.32584 0.32709 0.32966 0.33190 0.33490 Alpha virt. eigenvalues -- 0.33677 0.33884 0.34233 0.34558 0.34789 Alpha virt. eigenvalues -- 0.34919 0.35364 0.35784 0.35949 0.36032 Alpha virt. eigenvalues -- 0.36765 0.36957 0.36979 0.37150 0.37588 Alpha virt. eigenvalues -- 0.37656 0.37893 0.38192 0.38732 0.38907 Alpha virt. eigenvalues -- 0.39428 0.39554 0.39744 0.40220 0.40494 Alpha virt. eigenvalues -- 0.40693 0.41586 0.41691 0.42014 0.42194 Alpha virt. eigenvalues -- 0.42786 0.42950 0.43116 0.43863 0.44230 Alpha virt. eigenvalues -- 0.44404 0.44874 0.45111 0.45155 0.45475 Alpha virt. eigenvalues -- 0.45782 0.45915 0.45998 0.46761 0.47028 Alpha virt. eigenvalues -- 0.47218 0.47486 0.48410 0.48731 0.48935 Alpha virt. eigenvalues -- 0.49207 0.49535 0.49761 0.50237 0.50514 Alpha virt. eigenvalues -- 0.50702 0.51274 0.51339 0.51566 0.51904 Alpha virt. eigenvalues -- 0.52218 0.52333 0.52951 0.53224 0.53796 Alpha virt. eigenvalues -- 0.53819 0.54072 0.54340 0.54845 0.55394 Alpha virt. eigenvalues -- 0.55537 0.55884 0.56116 0.56463 0.56815 Alpha virt. eigenvalues -- 0.57542 0.58085 0.58367 0.58637 0.59002 Alpha virt. eigenvalues -- 0.59717 0.59765 0.60293 0.60665 0.60763 Alpha virt. eigenvalues -- 0.61073 0.61467 0.62403 0.62485 0.62656 Alpha virt. eigenvalues -- 0.63100 0.63759 0.64039 0.64191 0.64270 Alpha virt. eigenvalues -- 0.64644 0.65202 0.65244 0.65744 0.66229 Alpha virt. eigenvalues -- 0.66648 0.66746 0.67232 0.67745 0.67962 Alpha virt. eigenvalues -- 0.68285 0.68457 0.68847 0.69321 0.69528 Alpha virt. eigenvalues -- 0.69865 0.70374 0.70412 0.71028 0.71196 Alpha virt. eigenvalues -- 0.71675 0.72051 0.72158 0.72240 0.72628 Alpha virt. eigenvalues -- 0.73062 0.73232 0.73795 0.74119 0.74328 Alpha virt. eigenvalues -- 0.74699 0.75243 0.75455 0.75779 0.76515 Alpha virt. eigenvalues -- 0.76654 0.77311 0.77605 0.77901 0.78250 Alpha virt. eigenvalues -- 0.78479 0.78717 0.78846 0.79089 0.79508 Alpha virt. eigenvalues -- 0.79793 0.80065 0.80480 0.80727 0.80917 Alpha virt. eigenvalues -- 0.81177 0.81501 0.82215 0.82327 0.82540 Alpha virt. eigenvalues -- 0.82689 0.83238 0.83543 0.83941 0.84153 Alpha virt. eigenvalues -- 0.84241 0.84853 0.85350 0.85538 0.86234 Alpha virt. eigenvalues -- 0.86448 0.86792 0.87014 0.87070 0.87657 Alpha virt. eigenvalues -- 0.87926 0.88128 0.88569 0.88871 0.88972 Alpha virt. eigenvalues -- 0.89754 0.90002 0.90377 0.90712 0.91417 Alpha virt. eigenvalues -- 0.91791 0.92075 0.92241 0.92600 0.92889 Alpha virt. eigenvalues -- 0.93514 0.93703 0.93914 0.94132 0.94454 Alpha virt. eigenvalues -- 0.94608 0.94845 0.94996 0.95516 0.95984 Alpha virt. eigenvalues -- 0.96323 0.96573 0.97344 0.97614 0.97873 Alpha virt. eigenvalues -- 0.98150 0.98487 0.98628 0.99331 0.99470 Alpha virt. eigenvalues -- 0.99961 1.00120 1.00473 1.00886 1.01065 Alpha virt. eigenvalues -- 1.01744 1.02101 1.02738 1.02804 1.03063 Alpha virt. eigenvalues -- 1.03629 1.04038 1.04335 1.04771 1.04973 Alpha virt. eigenvalues -- 1.05270 1.05548 1.05981 1.06541 1.07158 Alpha virt. eigenvalues -- 1.07647 1.07742 1.08024 1.08622 1.08969 Alpha virt. eigenvalues -- 1.09379 1.10083 1.10534 1.10762 1.11162 Alpha virt. eigenvalues -- 1.11409 1.12459 1.12623 1.13187 1.13573 Alpha virt. eigenvalues -- 1.14182 1.14794 1.15307 1.15433 1.16171 Alpha virt. eigenvalues -- 1.16209 1.16718 1.17001 1.17323 1.17705 Alpha virt. eigenvalues -- 1.18449 1.19601 1.20696 1.20969 1.21693 Alpha virt. eigenvalues -- 1.22147 1.22388 1.22709 1.23364 1.23739 Alpha virt. eigenvalues -- 1.24158 1.24629 1.25352 1.25456 1.26005 Alpha virt. eigenvalues -- 1.26316 1.26804 1.27683 1.28087 1.28688 Alpha virt. eigenvalues -- 1.29308 1.29879 1.30326 1.30922 1.31220 Alpha virt. eigenvalues -- 1.31985 1.32404 1.32872 1.33400 1.33922 Alpha virt. eigenvalues -- 1.35045 1.35304 1.35659 1.36451 1.36861 Alpha virt. eigenvalues -- 1.37622 1.38260 1.38871 1.39659 1.39812 Alpha virt. eigenvalues -- 1.40448 1.40956 1.41390 1.42138 1.42626 Alpha virt. eigenvalues -- 1.42889 1.44329 1.44674 1.45102 1.45713 Alpha virt. eigenvalues -- 1.46237 1.47134 1.47392 1.47964 1.48181 Alpha virt. eigenvalues -- 1.48656 1.49538 1.49733 1.49884 1.50078 Alpha virt. eigenvalues -- 1.51067 1.51529 1.51626 1.52398 1.53307 Alpha virt. eigenvalues -- 1.53817 1.54209 1.55049 1.55273 1.56211 Alpha virt. eigenvalues -- 1.56349 1.57524 1.57721 1.58039 1.58842 Alpha virt. eigenvalues -- 1.59176 1.59423 1.60469 1.61887 1.62604 Alpha virt. eigenvalues -- 1.63171 1.63361 1.63842 1.64299 1.65407 Alpha virt. eigenvalues -- 1.66402 1.66818 1.67390 1.68233 1.69703 Alpha virt. eigenvalues -- 1.70508 1.71427 1.72941 1.73403 1.73758 Alpha virt. eigenvalues -- 1.74395 1.74975 1.75616 1.77112 1.77596 Alpha virt. eigenvalues -- 1.77959 1.78844 1.79250 1.79959 1.80409 Alpha virt. eigenvalues -- 1.82244 1.83147 1.83724 1.83989 1.85614 Alpha virt. eigenvalues -- 1.85842 1.86200 1.86377 1.87842 1.88517 Alpha virt. eigenvalues -- 1.90049 1.90717 1.91468 1.92681 1.93505 Alpha virt. eigenvalues -- 1.93560 1.94362 1.95050 1.95551 1.96745 Alpha virt. eigenvalues -- 1.96837 1.97501 1.99471 2.00777 2.01973 Alpha virt. eigenvalues -- 2.02857 2.03386 2.04512 2.05724 2.06117 Alpha virt. eigenvalues -- 2.06379 2.07633 2.08323 2.08877 2.10081 Alpha virt. eigenvalues -- 2.10678 2.11113 2.12276 2.12746 2.13219 Alpha virt. eigenvalues -- 2.14501 2.15092 2.16237 2.16566 2.17166 Alpha virt. eigenvalues -- 2.17832 2.19095 2.20830 2.21597 2.22379 Alpha virt. eigenvalues -- 2.22954 2.24372 2.24687 2.25611 2.26372 Alpha virt. eigenvalues -- 2.28107 2.29801 2.31248 2.32144 2.33484 Alpha virt. eigenvalues -- 2.34241 2.35607 2.36732 2.36903 2.37752 Alpha virt. eigenvalues -- 2.39300 2.40620 2.41782 2.42860 2.43428 Alpha virt. eigenvalues -- 2.44704 2.45400 2.46604 2.47763 2.48081 Alpha virt. eigenvalues -- 2.49149 2.51437 2.51827 2.52517 2.53983 Alpha virt. eigenvalues -- 2.54565 2.55723 2.56582 2.57639 2.59279 Alpha virt. eigenvalues -- 2.59881 2.60715 2.61073 2.62149 2.62332 Alpha virt. eigenvalues -- 2.63836 2.65234 2.67127 2.67777 2.68728 Alpha virt. eigenvalues -- 2.70239 2.71540 2.72546 2.73227 2.74268 Alpha virt. eigenvalues -- 2.75252 2.76927 2.78023 2.80843 2.82287 Alpha virt. eigenvalues -- 2.83370 2.84378 2.86262 2.88764 2.89022 Alpha virt. eigenvalues -- 2.90191 2.91773 2.94704 2.94884 2.95076 Alpha virt. eigenvalues -- 2.95400 2.95728 2.96763 2.97646 2.98277 Alpha virt. eigenvalues -- 2.99465 2.99850 3.00256 3.01348 3.01805 Alpha virt. eigenvalues -- 3.02677 3.02822 3.03456 3.04233 3.04540 Alpha virt. eigenvalues -- 3.07401 3.07570 3.09548 3.09709 3.10934 Alpha virt. eigenvalues -- 3.13457 3.13984 3.15428 3.16044 3.17140 Alpha virt. eigenvalues -- 3.17512 3.18673 3.19865 3.20152 3.20811 Alpha virt. eigenvalues -- 3.21685 3.22348 3.23585 3.24562 3.24913 Alpha virt. eigenvalues -- 3.25241 3.26258 3.27733 3.29300 3.30002 Alpha virt. eigenvalues -- 3.30910 3.32005 3.33380 3.33794 3.34750 Alpha virt. eigenvalues -- 3.35703 3.36073 3.36383 3.37687 3.37978 Alpha virt. eigenvalues -- 3.39366 3.39520 3.40289 3.41510 3.42183 Alpha virt. eigenvalues -- 3.42569 3.43066 3.43465 3.44664 3.46110 Alpha virt. eigenvalues -- 3.46288 3.46594 3.47171 3.47878 3.48086 Alpha virt. eigenvalues -- 3.48843 3.49188 3.49932 3.50612 3.51007 Alpha virt. eigenvalues -- 3.51324 3.51998 3.52447 3.53490 3.54188 Alpha virt. eigenvalues -- 3.54436 3.54695 3.55435 3.55847 3.56360 Alpha virt. eigenvalues -- 3.57133 3.58341 3.58841 3.59335 3.60251 Alpha virt. eigenvalues -- 3.60549 3.61590 3.62566 3.62954 3.63899 Alpha virt. eigenvalues -- 3.64423 3.64894 3.65772 3.65979 3.66356 Alpha virt. eigenvalues -- 3.67403 3.67594 3.67794 3.68615 3.68892 Alpha virt. eigenvalues -- 3.69940 3.70149 3.70870 3.71559 3.72175 Alpha virt. eigenvalues -- 3.72340 3.72702 3.73229 3.74056 3.74468 Alpha virt. eigenvalues -- 3.75266 3.75803 3.76303 3.76655 3.77489 Alpha virt. eigenvalues -- 3.78365 3.78594 3.78957 3.79259 3.80894 Alpha virt. eigenvalues -- 3.81065 3.82369 3.83442 3.83947 3.84774 Alpha virt. eigenvalues -- 3.84816 3.85493 3.85870 3.86716 3.87732 Alpha virt. eigenvalues -- 3.88690 3.90029 3.90716 3.90831 3.92091 Alpha virt. eigenvalues -- 3.92929 3.93876 3.94518 3.94852 3.95322 Alpha virt. eigenvalues -- 3.96202 3.96683 3.98066 3.99020 3.99454 Alpha virt. eigenvalues -- 4.00151 4.01701 4.04221 4.04642 4.04793 Alpha virt. eigenvalues -- 4.07161 4.08185 4.08295 4.09161 4.10684 Alpha virt. eigenvalues -- 4.11905 4.12619 4.13707 4.13800 4.14328 Alpha virt. eigenvalues -- 4.14874 4.15444 4.16365 4.17531 4.18873 Alpha virt. eigenvalues -- 4.19950 4.20379 4.22616 4.23646 4.23982 Alpha virt. eigenvalues -- 4.25634 4.27147 4.27318 4.28863 4.30456 Alpha virt. eigenvalues -- 4.32437 4.32857 4.36541 4.38896 4.40205 Alpha virt. eigenvalues -- 4.43857 4.47029 4.49173 4.51513 4.58183 Alpha virt. eigenvalues -- 4.58842 4.59679 4.61906 4.64272 4.66577 Alpha virt. eigenvalues -- 4.71329 4.75652 4.76610 4.82237 4.86939 Alpha virt. eigenvalues -- 4.88416 4.89370 4.89760 4.91723 4.93528 Alpha virt. eigenvalues -- 4.97138 5.03215 5.06279 5.08854 5.10967 Alpha virt. eigenvalues -- 5.12504 5.13444 5.15163 5.17161 5.18109 Alpha virt. eigenvalues -- 5.18988 5.20037 5.22049 5.24447 5.25932 Alpha virt. eigenvalues -- 5.28477 5.30343 5.33597 5.36444 5.37593 Alpha virt. eigenvalues -- 5.39268 5.42615 5.44312 5.48655 5.54430 Alpha virt. eigenvalues -- 5.60226 5.61415 5.67707 5.70907 5.76566 Alpha virt. eigenvalues -- 5.82943 5.87701 6.02903 6.04060 6.43221 Alpha virt. eigenvalues -- 6.51047 6.58156 6.69910 6.84923 6.91723 Alpha virt. eigenvalues -- 7.07627 7.20690 7.24842 7.36581 7.59992 Alpha virt. eigenvalues -- 8.24599 8.34130 8.34730 8.35550 8.37489 Alpha virt. eigenvalues -- 8.38590 8.43174 8.43899 8.44236 8.45870 Alpha virt. eigenvalues -- 8.48397 8.49486 8.50528 8.51467 8.51862 Alpha virt. eigenvalues -- 8.54887 8.57357 8.57565 8.58364 8.59394 Alpha virt. eigenvalues -- 8.60403 8.61084 8.61909 8.63410 8.63728 Alpha virt. eigenvalues -- 8.64949 8.66226 8.66946 8.68052 8.70411 Alpha virt. eigenvalues -- 8.74251 8.74955 8.75544 8.77414 8.77701 Alpha virt. eigenvalues -- 8.79006 8.79155 8.82019 8.83715 8.84601 Alpha virt. eigenvalues -- 8.84850 8.86388 8.87057 8.89414 8.91946 Alpha virt. eigenvalues -- 8.92351 8.94217 8.95893 8.98253 8.99003 Alpha virt. eigenvalues -- 9.02582 9.06021 9.15387 9.22614 9.27041 Alpha virt. eigenvalues -- 9.29003 9.32813 9.35854 9.58283 9.66133 Alpha virt. eigenvalues -- 9.83336 9.88189 17.42330 17.81533 17.93048 Alpha virt. eigenvalues -- 23.77283 23.79757 23.93073 23.98183 24.05518 Alpha virt. eigenvalues -- 24.08226 24.09620 24.09793 24.11165 24.13172 Alpha virt. eigenvalues -- 24.14258 24.14877 24.16527 24.17653 24.21447 Alpha virt. eigenvalues -- 24.23563 24.25007 24.26415 24.27646 24.31670 Alpha virt. eigenvalues -- 24.32871 24.36744 35.67109 35.68524 35.79344 Alpha virt. eigenvalues -- 35.81354 35.93738 50.23382 66.90896 66.95209 Alpha virt. eigenvalues -- 189.40022 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 18.156177 -0.006234 0.000007 0.017873 -0.010675 -0.004816 2 F -0.006234 9.296089 0.000173 -0.004059 -0.000884 -0.002024 3 F 0.000007 0.000173 9.361698 0.003034 0.000673 0.000092 4 O 0.017873 -0.004059 0.003034 8.449976 0.041424 -0.038713 5 N -0.010675 -0.000884 0.000673 0.041424 6.704032 -0.238131 6 N -0.004816 -0.002024 0.000092 -0.038713 -0.238131 7.509043 7 N 0.000292 -0.000134 0.000855 -0.005081 0.015256 -0.020843 8 N -0.192660 -0.000069 -0.000024 0.027068 -0.006497 0.005090 9 N 0.000036 0.000000 0.000000 0.000000 0.000000 -0.000000 10 C 0.004185 -0.002393 0.000965 0.015122 -0.013886 0.286735 11 C -0.008616 -0.008072 -0.010599 -0.022506 0.354444 -0.144470 12 C 0.148731 -0.073791 -0.000444 -0.029450 -0.291380 -0.097278 13 C 0.080584 -0.125489 -0.035183 0.149331 -0.134313 -0.002658 14 C 0.124028 -0.028173 0.003373 -0.078246 0.011684 -0.032844 15 C -0.086097 -0.030234 -0.003797 0.105532 -0.005313 -0.001519 16 C -0.980173 0.026426 0.000074 -0.008137 0.015127 0.001067 17 C -2.680805 -0.002301 -0.000004 -0.055307 0.006683 0.022376 18 C 2.269149 0.005666 0.000015 -0.016055 0.001000 -0.020147 19 C -0.012406 -0.000000 -0.000000 -0.000181 -0.000183 0.000280 20 C 0.261302 -0.000051 -0.000002 0.009441 0.000826 -0.000068 21 C -0.193961 -0.000017 -0.000000 0.000612 0.000264 0.002150 22 C -0.029339 -0.000002 -0.000000 0.002359 -0.000219 0.000553 23 C -0.024824 -0.000001 0.000000 0.001206 -0.000712 0.000706 24 C -0.046507 -0.000003 0.000002 -0.005350 0.000795 -0.000946 25 C 0.281783 0.000081 -0.000001 0.022795 -0.001915 -0.008575 26 C -0.028988 0.005858 -0.061530 -0.078016 0.019131 0.104297 27 C 0.036635 0.031805 -0.021507 -0.052294 0.131960 0.032852 28 C 0.017626 -0.000819 0.248859 0.064913 0.036871 -0.011988 29 C -0.004916 0.084153 -0.163339 0.026509 0.026247 0.010058 30 C -0.025446 0.037341 0.028051 -0.011470 0.030627 -0.013085 31 C -0.089902 0.126074 0.020015 -0.048559 0.088386 -0.005394 32 H 0.000305 -0.000064 -0.000019 0.001053 0.012267 -0.036322 33 H -0.000375 0.003676 -0.001017 -0.001529 -0.051833 0.004572 34 H 0.004344 -0.002242 0.000663 0.072436 -0.075243 0.108276 35 H -0.144610 0.020008 0.000170 -0.012279 -0.002867 -0.007277 36 H -0.186886 -0.000044 -0.000000 -0.000042 -0.000568 0.000573 37 H 0.011280 0.000004 0.000000 -0.000217 0.000169 -0.000216 38 H 0.000205 -0.000000 -0.000000 0.000028 0.000006 0.000011 39 H -0.000138 0.000000 -0.000000 -0.000243 -0.000081 0.000403 40 H 0.005326 0.000050 -0.000012 0.000985 0.003688 -0.008607 41 H -0.000576 -0.001428 -0.021243 -0.004749 0.010319 -0.013589 42 H 0.000014 -0.001379 -0.011956 -0.000399 -0.000005 -0.000154 43 H 0.000847 -0.021931 -0.001591 0.000148 -0.001453 0.000159 44 H 0.000900 0.001404 -0.000099 0.006645 0.022422 -0.020611 45 H -0.061202 -0.003327 0.000032 -0.006685 -0.098410 0.046179 46 H -0.005239 -0.001206 0.000761 -0.019693 -0.002356 0.001695 47 H 0.008047 0.000338 -0.000209 -0.000691 -0.000485 0.000340 48 H 0.005250 0.003095 -0.001181 0.005107 0.001550 -0.001559 7 8 9 10 11 12 1 S 0.000292 -0.192660 0.000036 0.004185 -0.008616 0.148731 2 F -0.000134 -0.000069 0.000000 -0.002393 -0.008072 -0.073791 3 F 0.000855 -0.000024 0.000000 0.000965 -0.010599 -0.000444 4 O -0.005081 0.027068 0.000000 0.015122 -0.022506 -0.029450 5 N 0.015256 -0.006497 0.000000 -0.013886 0.354444 -0.291380 6 N -0.020843 0.005090 -0.000000 0.286735 -0.144470 -0.097278 7 N 7.007928 -0.000211 0.000000 0.288121 0.136419 0.060647 8 N -0.000211 7.072692 0.000014 0.001628 0.003204 0.156008 9 N 0.000000 0.000014 6.928513 -0.000000 0.000000 -0.000001 10 C 0.288121 0.001628 -0.000000 4.972280 -0.213284 -0.034856 11 C 0.136419 0.003204 0.000000 -0.213284 5.972471 -0.874408 12 C 0.060647 0.156008 -0.000001 -0.034856 -0.874408 11.262676 13 C 0.009263 -0.006034 -0.000007 -0.016255 0.162732 -1.651287 14 C 0.009853 -0.238069 0.000015 -0.020935 -0.045026 0.542168 15 C 0.001256 0.090655 -0.000000 0.003048 -0.022196 -0.109927 16 C 0.004054 0.496328 -0.000104 -0.012835 0.013543 0.094151 17 C -0.000545 0.121896 -0.000054 -0.003649 0.010987 -0.081163 18 C 0.001074 -0.232686 -0.002783 0.002137 -0.018515 -0.118142 19 C -0.000003 -0.000035 -0.006693 -0.000143 0.000075 0.000675 20 C 0.000076 -0.191531 0.018062 -0.000633 0.000055 -0.001614 21 C -0.000072 -0.069794 0.001379 -0.000527 0.000728 -0.007069 22 C -0.000010 -0.025676 -0.040238 -0.000113 0.000243 0.003015 23 C 0.000000 0.015124 0.414548 -0.000067 -0.000030 0.004736 24 C -0.000024 0.047429 -0.027671 -0.000394 0.000963 0.001124 25 C 0.000002 0.080756 0.004479 0.002457 -0.001410 0.043336 26 C -0.015289 0.036015 -0.000001 0.034149 0.167244 -1.373709 27 C -0.012042 -0.014777 0.000000 0.028974 0.004050 -1.007614 28 C 0.015908 0.000044 0.000000 0.014769 -0.123424 0.286738 29 C -0.007879 0.000976 -0.000000 0.000953 0.060573 -0.212307 30 C 0.002251 -0.006908 0.000000 -0.001413 -0.007096 -0.421573 31 C -0.006220 -0.003054 -0.000000 -0.002110 0.012629 -0.678385 32 H -0.025095 0.000099 0.000000 0.411671 -0.025754 0.037166 33 H -0.005801 0.000029 0.000000 -0.019720 0.354744 0.117503 34 H 0.000083 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-0.021931 0.001404 -0.003327 -0.001206 0.000338 0.003095 3 F -0.001591 -0.000099 0.000032 0.000761 -0.000209 -0.001181 4 O 0.000148 0.006645 -0.006685 -0.019693 -0.000691 0.005107 5 N -0.001453 0.022422 -0.098410 -0.002356 -0.000485 0.001550 6 N 0.000159 -0.020611 0.046179 0.001695 0.000340 -0.001559 7 N 0.000128 -0.005688 0.004259 -0.000080 0.000070 0.000162 8 N -0.000082 0.014254 -0.036314 -0.009761 0.007043 0.004516 9 N -0.000000 -0.000000 -0.000005 0.000000 0.000000 -0.000000 10 C -0.000149 0.004771 -0.028785 -0.001442 0.000341 0.000921 11 C 0.000803 0.044229 0.014961 0.004707 -0.001282 -0.006467 12 C 0.004595 0.384156 0.241999 -0.004639 -0.024127 0.009473 13 C 0.008525 -0.113423 -0.034369 -0.006071 -0.012275 0.009469 14 C -0.002717 0.022647 0.050485 0.031441 -0.068079 -0.115378 15 C 0.004206 0.005054 -0.071227 0.290036 0.515465 0.477184 16 C -0.003012 -0.014007 0.169557 0.024375 0.004447 -0.060552 17 C 0.000029 -0.012194 0.059905 -0.007565 0.011720 -0.009678 18 C -0.000598 0.010433 -0.087772 -0.014485 -0.032853 0.001672 19 C 0.000000 0.000052 0.001390 0.000136 -0.000049 -0.000009 20 C -0.000010 -0.000400 0.002087 -0.002632 -0.002836 0.002080 21 C -0.000011 -0.000488 -0.000456 0.002106 -0.002553 -0.000002 22 C -0.000000 -0.000096 -0.001326 0.000418 -0.000267 0.000067 23 C 0.000001 0.000013 0.003651 0.000880 -0.000285 -0.000105 24 C 0.000005 0.000374 0.005571 0.000446 0.001563 -0.001128 25 C 0.000016 0.001333 -0.010930 0.007241 0.001717 -0.001553 26 C -0.004117 0.006989 -0.043434 0.030547 0.012852 0.014800 27 C 0.008345 -0.005130 0.012004 0.014913 -0.007028 0.026478 28 C -0.013204 -0.002988 0.003292 -0.005974 -0.007552 -0.002824 29 C -0.089509 0.009467 -0.001233 -0.001902 0.001497 0.008915 30 C 0.391332 0.027086 -0.005690 0.002416 0.002443 0.007185 31 C -0.011859 0.013483 -0.022705 -0.004790 0.008789 0.042303 32 H -0.000034 0.001507 -0.004217 -0.000119 0.000018 0.000032 33 H -0.000174 -0.022981 0.017355 0.000178 -0.000225 -0.000462 34 H 0.000155 -0.011506 0.032662 0.009869 0.001483 -0.005693 35 H -0.006268 -0.025308 0.021884 0.009405 -0.035740 -0.023338 36 H -0.000002 -0.000928 -0.001426 -0.000874 0.001651 -0.000408 37 H -0.000000 0.000288 0.000766 0.000472 -0.000507 0.000009 38 H 0.000000 -0.000011 -0.000163 -0.000043 0.000040 0.000000 39 H -0.000000 -0.000006 0.000063 0.000286 -0.000060 -0.000023 40 H 0.000000 0.000932 -0.004997 -0.007103 0.001999 0.001009 41 H 0.001353 0.001210 -0.005428 -0.002299 0.000092 -0.000171 42 H 0.004571 -0.000081 -0.000238 -0.000162 0.000073 -0.000405 43 H 0.657917 -0.002536 0.000703 0.000294 0.000201 -0.001256 44 H -0.002536 0.707310 -0.108363 -0.002721 0.001043 0.003372 45 H 0.000703 -0.108363 0.796153 0.009284 -0.005194 -0.006175 46 H 0.000294 -0.002721 0.009284 0.644624 -0.024730 -0.035251 47 H 0.000201 0.001043 -0.005194 -0.024730 0.584377 -0.003389 48 H -0.001256 0.003372 -0.006175 -0.035251 -0.003389 0.604880 Mulliken charges: 1 1 S -0.609535 2 F -0.325869 3 F -0.335755 4 O -0.523645 5 N 0.401556 6 N -0.405671 7 N -0.453779 8 N -0.154602 9 N -0.287929 10 C 0.303047 11 C 0.235883 12 C -0.325893 13 C -0.234900 14 C -0.108862 15 C -0.351838 16 C 1.027355 17 C 0.604375 18 C -0.259056 19 C -0.669495 20 C 0.567054 21 C -0.115425 22 C -0.224648 23 C 0.880037 24 C -0.370020 25 C -0.002449 26 C 0.300880 27 C -0.191499 28 C 0.016722 29 C 0.070730 30 C -0.218172 31 C 0.287732 32 H 0.026359 33 H 0.047867 34 H 0.501639 35 H 0.099868 36 H 0.035787 37 H 0.026500 38 H 0.070555 39 H 0.083786 40 H -0.014240 41 H 0.046495 42 H 0.074004 43 H 0.076177 44 H 0.058192 45 H 0.155825 46 H 0.074609 47 H 0.062767 48 H 0.047478 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.609535 2 F -0.325869 3 F -0.335755 4 O -0.022006 5 N 0.401556 6 N -0.405671 7 N -0.453779 8 N -0.154602 9 N -0.287929 10 C 0.329406 11 C 0.283750 12 C -0.111876 13 C -0.234900 14 C -0.008994 15 C -0.166984 16 C 1.027355 17 C 0.640162 18 C -0.259056 19 C -0.669495 20 C 0.567054 21 C -0.088925 22 C -0.154093 23 C 0.880037 24 C -0.286234 25 C -0.016689 26 C 0.300880 27 C -0.145004 28 C 0.016722 29 C 0.144734 30 C -0.141995 31 C 0.287732 Electronic spatial extent (au): = 99916.9187 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -12.2498 Y= 0.8424 Z= -3.1564 Tot= 12.6779 Quadrupole moment (field-independent basis, Debye-Ang): XX= -206.3587 YY= -197.0118 ZZ= -239.0000 XY= -99.7435 XZ= -91.3773 YZ= -5.4297 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.7648 YY= 17.1117 ZZ= -24.8765 XY= -99.7435 XZ= -91.3773 YZ= -5.4297 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -317.6881 YYY= -5168.4967 ZZZ= -4014.9820 XYY= -1029.6128 XXY= -1721.1896 XXZ= -1241.3686 XZZ= -1023.3862 YZZ= -1584.2659 YYZ= -1208.5944 XYZ= -568.5488 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4233.3656 YYYY= -95147.3025 ZZZZ= -60692.7776 XXXY= -2333.9416 XXXZ= -2958.3217 YYYX= -12043.0350 YYYZ= -27523.2044 ZZZX= -12765.5334 ZZZY= -24438.3874 XXYY= -16567.6938 XXZZ= -11205.5396 YYZZ= -21978.8406 XXYZ= -8620.9603 YYXZ= -5033.9951 ZZXY= -5529.5207 N-N= 3.121459874220D+03 E-N=-1.045108058821D+04 KE= 1.790002011076D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RCAM-B3LYP TD-FC\6-311++G(2d,3p) \C22H17F2N5O1S1\JACOL\12-Feb-2024\0\\# cam-b3lyp/6-311++G(2d,3p) TD=(N States=10) nosymm scrf(cpcm, solvent=acetone)\\gaussian input\\0,1\S,0 ,-2.977885,7.926441,6.673217\F,0,-1.990512,10.818677,2.821753\F,0,2.36 65,9.377844,-0.055833\O,0,1.084619,8.418795,4.468697\N,0,1.126013,11.1 96778,5.089685\N,0,2.141832,10.917928,5.937943\N,0,2.704279,12.620387, 4.567924\N,0,-0.4921,7.381578,6.48992\N,0,3.768872,4.254753,11.990735\ C,0,3.060094,11.794859,5.586316\C,0,1.482619,12.211054,4.283777\C,0,-0 .101958,10.427927,5.115415\C,0,-0.05517,9.191394,4.179112\C,0,-1.35096 7,8.338841,4.373506\C,0,-1.368154,7.117334,3.443824\C,0,-1.477975,7.87 9392,5.803049\C,0,-2.19371,7.228991,8.033989\C,0,-0.874369,7.013047,7. 765468\C,0,2.985227,4.722723,11.279101\C,0,0.121158,6.43027,8.68239\C, 0,-0.114466,6.371697,10.060249\C,0,0.818131,5.810359,10.914302\C,0,2.0 13884,5.302225,10.397588\C,0,2.264541,5.362466,9.024174\C,0,1.322717,5 .922979,8.178258\C,0,0.069152,9.649634,2.729421\C,0,1.178335,9.295794, 1.96543\C,0,1.282412,9.735489,0.657636\C,0,0.319159,10.525743,0.05753\ C,0,-0.792652,10.886022,0.808263\C,0,-0.894027,10.445752,2.11449\H,0,4 .017888,11.846071,6.084977\H,0,0.829212,12.615816,3.52454\H,0,0.91457, 7.975127,5.322582\H,0,-2.207736,8.973998,4.140204\H,0,-2.743962,7.0032 82,8.93462\H,0,-1.027611,6.782474,10.475263\H,0,0.628749,5.771037,11.9 80544\H,0,3.191945,4.968417,8.625181\H,0,1.51164,5.964392,7.112848\H,0 ,1.953737,8.67876,2.398046\H,0,0.439326,10.848501,-0.969363\H,0,-1.581 462,11.502761,0.394728\H,0,-0.929555,11.081285,4.840438\H,0,-0.240743, 10.104609,6.146315\H,0,-0.485597,6.499242,3.616785\H,0,-2.258754,6.512 943,3.6274\H,0,-1.376606,7.427123,2.397526\\Version=ES64L-G16RevA.03\H F=-1795.2139576\RMSD=3.132e-09\PG=C01 [X(C22H17F2N5O1S1)]\\@ FESTINA LENTE! - IMPERATOR AUGUSTUS Job cpu time: 1 days 11 hours 17 minutes 24.0 seconds. Elapsed time: 0 days 8 hours 50 minutes 2.0 seconds. File lengths (MBytes): RWF= 5036 Int= 0 D2E= 0 Chk= 387 Scr= 1 Normal termination of Gaussian 16 at Mon Feb 12 18:22:19 2024.