Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_B3LYP_6311Gdp_opt_n-octanol_UV.com Output=Isavuconazole_GALJUC_2113413_B3LYP_6311Gdp_opt_n-octanol_UV.log Initial command: /opt/g16/l1.exe "/tmp/Gau-32971.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= 32973. 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 8-Mar-2024 ****************************************** %NProcShared=4 Will use up to 4 processors via shared memory. %mem=3000mb ---------------------------------------------------------------------- # B3LYP/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf=(cpcm, solvent=n-o ctanol) ---------------------------------------------------------------------- 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=25,74=-5/1,2,3,8; 4//1; 5/5=2,38=5,53=25/2; 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; --------------------------------------------- Isavuconazole_GALJUC_2113413_opt_n-octanol_UV --------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S -2.936 8.07443 6.76182 F -1.99437 10.80372 2.72739 F 2.423 9.27725 -0.05794 O 1.11176 8.45303 4.48974 N 1.10986 11.29684 5.05575 N 2.12053 11.11097 5.94733 N 2.62893 12.7901 4.52268 N -0.48179 7.37528 6.52064 N 3.72531 4.03491 11.9585 C 3.00378 12.02507 5.58531 C 1.43525 12.30407 4.2196 C -0.09548 10.48074 5.09909 C -0.03877 9.21965 4.17876 C -1.34213 8.36428 4.40582 C -1.4018 7.13119 3.48118 C -1.45264 7.92379 5.84672 C -2.153 7.34424 8.11385 C -0.84978 7.04212 7.81307 C 2.95532 4.54411 11.26147 C 0.12995 6.40612 8.71118 C -0.11999 6.27803 10.08791 C 0.79954 5.66816 10.92618 C 2.00363 5.17237 10.4011 C 2.26823 5.29866 9.02963 C 1.33947 5.90949 8.19948 C 0.08674 9.63852 2.70955 C 1.20853 9.26584 1.96173 C 1.31733 9.65743 0.63853 C 0.35488 10.41563 -0.00538 C -0.76774 10.79513 0.7255 C -0.87568 10.40476 2.0494 H 3.94154 12.14771 6.10585 H 0.7867 12.64928 3.42991 H 0.93222 7.98574 5.32749 H -2.19879 9.00247 4.18523 H -2.696 7.17155 9.02896 H -1.03522 6.66678 10.51605 H 0.59436 5.57883 11.98545 H 3.19565 4.91765 8.62077 H 1.54663 5.99895 7.14178 H 1.98571 8.67174 2.41999 H 0.47721 10.70064 -1.04212 H -1.55572 11.38774 0.27867 H -0.94491 11.10835 4.83296 H -0.21355 10.16575 6.13423 H -0.54153 6.48046 3.64418 H -2.30995 6.55948 3.68191 H -1.41659 7.43396 2.43308 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.936000 8.074426 6.761820 2 9 0 -1.994368 10.803717 2.727388 3 9 0 2.423001 9.277247 -0.057943 4 8 0 1.111757 8.453027 4.489738 5 7 0 1.109859 11.296843 5.055752 6 7 0 2.120525 11.110966 5.947332 7 7 0 2.628930 12.790103 4.522681 8 7 0 -0.481789 7.375276 6.520636 9 7 0 3.725310 4.034907 11.958501 10 6 0 3.003776 12.025072 5.585306 11 6 0 1.435250 12.304068 4.219600 12 6 0 -0.095478 10.480744 5.099089 13 6 0 -0.038766 9.219655 4.178760 14 6 0 -1.342134 8.364279 4.405817 15 6 0 -1.401799 7.131190 3.481180 16 6 0 -1.452636 7.923791 5.846718 17 6 0 -2.153002 7.344239 8.113853 18 6 0 -0.849779 7.042116 7.813073 19 6 0 2.955321 4.544109 11.261472 20 6 0 0.129951 6.406118 8.711180 21 6 0 -0.119991 6.278028 10.087909 22 6 0 0.799535 5.668160 10.926177 23 6 0 2.003630 5.172370 10.401101 24 6 0 2.268228 5.298665 9.029632 25 6 0 1.339474 5.909494 8.199485 26 6 0 0.086739 9.638517 2.709546 27 6 0 1.208527 9.265840 1.961726 28 6 0 1.317334 9.657432 0.638529 29 6 0 0.354884 10.415635 -0.005378 30 6 0 -0.767740 10.795133 0.725503 31 6 0 -0.875676 10.404761 2.049404 32 1 0 3.941538 12.147714 6.105845 33 1 0 0.786699 12.649283 3.429906 34 1 0 0.932219 7.985740 5.327485 35 1 0 -2.198792 9.002468 4.185231 36 1 0 -2.696004 7.171549 9.028960 37 1 0 -1.035221 6.666779 10.516051 38 1 0 0.594359 5.578825 11.985453 39 1 0 3.195655 4.917654 8.620773 40 1 0 1.546634 5.998946 7.141780 41 1 0 1.985705 8.671743 2.419985 42 1 0 0.477211 10.700645 -1.042119 43 1 0 -1.555715 11.387740 0.278674 44 1 0 -0.944906 11.108346 4.832964 45 1 0 -0.213546 10.165749 6.134228 46 1 0 -0.541534 6.480463 3.644179 47 1 0 -2.309948 6.559480 3.681905 48 1 0 -1.416590 7.433958 2.433076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.961083 0.000000 3 F 8.756417 5.440710 0.000000 4 O 4.657256 4.275469 4.804175 0.000000 5 N 5.446431 3.911608 5.652697 2.899597 0.000000 6 N 5.954193 5.234003 6.286282 3.194813 1.360482 7 N 7.630190 5.342630 5.776217 4.594902 2.195807 8 N 2.563227 5.332057 7.438615 2.797406 4.478607 9 N 9.364628 12.796287 13.174713 9.062718 10.354914 10 C 7.229988 5.885648 6.303499 4.188020 2.097061 11 C 6.592464 4.029892 5.332417 3.874034 1.348900 12 C 4.077206 3.055333 5.863968 2.437286 1.456274 13 C 4.046939 2.905187 4.900333 1.417085 2.530447 14 C 2.859226 3.032060 5.910576 2.456929 3.877450 15 C 3.742468 3.795628 5.635605 3.013703 5.112765 16 C 1.749420 4.279914 7.191483 2.949169 4.309233 17 C 1.724602 6.403683 9.563188 5.002227 5.968360 18 C 2.554039 6.428368 8.812479 4.108874 5.435596 19 C 8.210826 11.683865 12.280681 8.033352 9.355004 20 C 3.997913 7.723819 9.507838 4.793157 6.183976 21 C 4.713790 8.841517 10.881196 6.130852 7.212741 22 C 6.089845 10.069756 11.675275 7.020022 8.138812 23 C 6.787211 10.323852 11.243553 6.819264 8.178065 24 C 6.319162 9.391145 9.921547 5.647837 7.287776 25 C 5.003348 8.062987 8.983368 4.503736 6.241739 26 C 5.291905 2.385166 3.639730 2.371736 3.049836 27 C 6.452711 3.634534 2.356722 2.657231 3.702392 28 C 7.621775 4.079788 1.360924 4.040379 4.716203 29 C 7.880745 3.624583 2.361313 4.962938 5.192451 30 C 6.967117 2.347815 3.619198 4.815333 4.746383 31 C 5.646438 1.367589 4.073508 3.703294 3.711642 32 H 8.020131 6.960983 6.966909 4.926477 3.137687 33 H 6.774176 3.410862 5.119883 4.340216 2.139369 34 H 4.126536 4.823527 5.735264 0.975916 3.326980 35 H 2.836115 2.326283 6.280207 3.369621 4.119361 36 H 2.452083 7.307171 10.640018 6.061829 6.876702 37 H 4.437193 8.871161 11.427300 6.642036 7.473535 38 H 6.780693 10.941333 12.730501 8.044531 8.999013 39 H 7.142696 9.813973 9.742852 5.822967 7.599603 40 H 4.954391 7.423704 7.959352 3.639362 5.710516 41 H 6.590258 4.525571 2.588048 2.257321 3.821717 42 H 8.913389 4.508715 2.603990 6.004655 6.159523 43 H 7.410426 2.555328 4.516378 5.784549 5.471199 44 H 4.109697 2.372260 6.214233 3.376150 2.075385 45 H 3.489880 3.896779 6.788505 2.719226 2.047898 46 H 4.241918 4.652070 5.506013 2.709123 5.283669 47 H 3.488965 4.361679 6.616156 3.993267 6.002095 48 H 4.632152 3.431577 4.934101 3.414806 5.308790 6 7 8 9 10 6 N 0.000000 7 N 2.260002 0.000000 8 N 4.588692 6.556581 0.000000 9 N 9.422319 11.538931 7.643829 0.000000 10 C 1.321660 1.361967 5.885967 10.246022 0.000000 11 C 2.208654 1.323994 5.767391 11.554825 2.098396 12 C 2.455069 3.617704 3.437145 10.158679 3.496674 13 C 3.371564 4.470233 3.013700 10.078405 4.371018 14 C 4.680872 5.947346 2.488128 10.073008 5.803407 15 C 5.858949 7.025297 3.185010 10.379749 6.912779 16 C 4.789122 6.487931 1.302911 8.904405 6.062050 17 C 6.094676 8.088314 2.309168 7.764506 7.409191 18 C 5.372079 7.481140 1.384487 6.867264 6.681518 19 C 8.488850 10.654307 6.504211 1.156728 9.390741 20 C 5.808342 8.033908 2.472241 5.393917 7.042912 21 C 6.746968 8.996413 3.749705 4.828773 7.941024 22 C 7.493867 9.750565 4.895388 3.506190 8.590338 23 C 7.424059 9.642441 5.107652 2.585246 8.435147 24 C 6.580671 8.750106 4.262625 3.506914 7.592691 25 C 5.721673 7.907235 2.878203 4.830786 6.855956 26 C 4.097273 4.436518 4.468768 11.409768 4.740754 27 C 4.485676 4.582190 5.216806 11.559947 4.895571 28 C 5.562487 5.159510 6.560813 12.866736 5.737631 29 C 6.247858 5.595775 7.247942 13.971681 6.392391 30 C 5.975728 5.471365 6.735039 13.858874 6.273338 31 C 4.966869 4.908077 5.415242 12.646514 5.493465 32 H 2.101443 2.154533 6.520279 10.005897 1.079537 33 H 3.237738 2.146579 6.243142 12.473165 3.154492 34 H 3.400488 5.158337 1.948254 8.208582 4.546870 35 H 5.119303 6.145482 3.324149 10.963365 6.177626 36 H 6.943658 8.957099 3.352006 7.723601 8.240323 37 H 7.112153 9.318883 4.095314 5.627617 8.326887 38 H 8.330226 10.575206 5.852312 3.491026 9.397940 39 H 6.830835 8.893311 4.896333 3.492879 7.730865 40 H 5.280985 7.358727 2.528755 5.639582 6.392188 41 H 4.290706 4.668614 4.958295 10.747547 4.722345 42 H 7.191750 6.321608 8.317032 14.966574 7.215289 43 H 6.762028 6.122865 7.497685 14.777406 7.025346 44 H 3.261700 3.961930 4.122927 11.073289 4.122923 45 H 2.525124 4.190941 2.829842 9.328664 3.756269 46 H 5.816582 7.115839 3.013016 9.659951 6.861478 47 H 6.743684 7.995004 3.473627 10.549874 7.856926 48 H 6.195286 7.030005 4.193500 11.345766 7.110170 11 12 13 14 15 11 C 0.000000 12 C 2.537940 0.000000 13 C 3.418771 1.562231 0.000000 14 C 4.823948 2.552293 1.575434 0.000000 15 C 5.945820 3.942539 2.589626 1.542408 0.000000 16 C 5.493107 2.989789 2.541727 1.510773 2.495310 17 C 7.255389 4.812470 4.844805 3.930333 4.698016 18 C 6.769235 4.445092 4.313658 3.687807 4.367832 19 C 10.588463 9.084381 8.999450 8.947727 9.284957 20 C 7.527543 5.449825 5.337348 4.953542 5.497717 21 C 8.553887 6.523170 6.601349 6.175131 6.783788 22 C 9.456087 7.610320 7.670952 7.373662 7.900273 23 C 9.454900 7.790791 7.698664 7.571384 7.957338 24 C 8.538497 6.920276 6.650364 6.619091 6.900186 25 C 7.532545 5.706827 5.387294 5.254418 5.591916 26 C 3.347224 2.540170 1.532901 2.557869 3.016265 27 C 3.792127 3.608250 2.544231 3.645856 3.698550 28 C 4.454510 4.750839 3.816267 4.789308 4.675067 29 C 4.752243 5.124710 4.369478 5.152337 5.101921 30 C 4.397586 4.436105 3.865038 4.447886 4.628203 31 C 3.695605 3.148819 2.576636 3.151798 3.611517 32 H 3.140676 4.482170 5.303773 6.717266 7.784962 33 H 1.078614 2.875234 3.606178 4.883195 5.936455 34 H 4.486469 2.708020 1.945489 2.483031 3.096246 35 H 4.909990 2.728437 2.170927 1.090782 2.152340 36 H 8.157203 5.758246 5.897465 4.962763 5.696881 37 H 8.804973 6.691257 6.904445 6.349068 7.059707 38 H 10.307496 8.480961 8.637184 8.304194 8.872268 39 H 8.776586 7.360828 6.978551 7.087779 7.242357 40 H 6.950259 5.191881 4.654669 4.628744 4.834793 41 H 4.090892 3.844659 2.737148 3.887490 3.869706 42 H 5.583412 6.171772 5.451343 6.200696 6.060687 43 H 5.031543 5.117747 4.713003 5.120571 5.328973 44 H 2.733333 1.089144 2.194590 2.805378 4.225381 45 H 3.310096 1.088428 2.179334 2.739783 4.202280 46 H 6.176824 4.279951 2.835794 2.183991 1.090903 47 H 6.878657 4.721080 3.532940 2.172099 1.091731 48 H 5.919682 4.258623 2.852109 2.182372 1.091059 16 17 18 19 20 16 C 0.000000 17 C 2.442600 0.000000 18 C 2.237709 1.371181 0.000000 19 C 7.757055 6.621420 5.710541 0.000000 20 C 3.607361 2.539438 1.473418 4.237190 0.000000 21 C 4.740483 3.027678 2.508246 3.720386 1.405084 22 C 5.996753 4.408615 3.781456 2.454247 2.428814 23 C 6.344958 5.217864 4.282030 1.428519 2.808672 24 C 5.555813 4.956844 3.773805 2.454091 2.429011 25 C 4.169986 3.776667 2.494990 3.721693 1.404070 26 C 3.892532 6.283843 5.802099 10.359401 6.816882 27 C 4.896534 7.269188 6.589373 10.575032 7.409215 28 C 6.148453 8.560056 7.937905 11.902772 8.783428 29 C 6.612370 9.035756 8.600001 12.968385 9.597146 30 C 5.911052 8.271356 8.020319 12.804028 9.156437 31 C 4.572493 6.912011 6.672925 11.570911 7.834519 32 H 6.856077 8.015540 7.206835 9.239476 7.367624 33 H 5.760718 7.663204 7.302776 11.477377 8.203675 34 H 2.441511 4.206419 3.200639 7.151921 3.819454 35 H 2.116798 4.264492 4.338670 9.824206 5.713868 36 H 3.498356 1.078005 2.214426 6.620047 2.944977 37 H 4.853554 2.734765 2.735207 4.581027 2.164054 38 H 6.882813 5.064974 4.651399 2.677485 3.408952 39 H 6.191837 5.895203 4.640178 2.677795 3.409141 40 H 3.791811 4.054879 2.698450 4.590513 2.153090 41 H 4.911631 7.163190 6.307222 9.805581 6.939453 42 H 7.674067 10.100263 9.672650 13.979353 10.662570 43 H 6.558405 8.837233 8.726395 13.704254 9.938067 44 H 3.380366 5.137337 5.042254 9.981317 6.189251 45 H 2.577670 3.954911 3.602832 8.242159 4.570941 46 H 2.786482 4.829174 4.217837 8.602361 5.111841 47 H 2.698656 4.503625 4.408127 9.446407 5.591979 48 H 3.448795 5.729012 5.423945 10.266714 6.546971 21 22 23 24 25 21 C 0.000000 22 C 1.385698 0.000000 23 C 2.414609 1.404050 0.000000 24 C 2.789748 2.427029 1.402458 0.000000 25 C 2.414954 2.790094 2.414864 1.387386 0.000000 26 C 8.110232 9.153406 9.098404 7.970991 6.753842 27 C 8.759385 9.668090 9.413381 8.174151 7.084620 28 C 10.137902 11.046181 10.765435 9.503350 8.438933 29 C 10.918779 11.926237 11.768815 10.558204 9.412465 30 C 10.415299 11.523713 11.528797 10.410899 9.174433 31 C 9.067444 10.199942 10.267383 9.202170 7.933335 32 H 8.173498 8.665587 8.417846 7.632691 7.075977 33 H 9.259805 10.243550 10.294790 9.358603 8.275216 34 H 5.165759 6.060869 5.899538 4.765625 3.567217 35 H 6.825364 8.096167 8.424194 7.559143 6.180619 36 H 2.924995 4.251871 5.288293 5.305779 4.308816 37 H 1.082626 2.128796 3.388375 3.872203 3.402813 38 H 2.144727 1.082656 2.159033 3.408402 3.872737 39 H 3.872546 3.408744 2.157631 1.082800 2.146308 40 H 3.396351 3.871594 3.393412 2.138943 1.081507 41 H 8.304269 9.098561 8.714594 7.425962 6.438187 42 H 11.991402 12.987298 12.799963 11.568461 10.445376 43 H 11.153096 12.313818 12.400133 11.326016 10.056468 44 H 7.185186 8.352601 8.656433 7.854212 6.601509 45 H 5.545694 6.649618 6.932237 6.183128 4.979243 46 H 6.460676 7.448879 7.337913 6.188256 4.961352 47 H 6.775840 7.933651 8.104235 7.151750 5.843740 48 H 7.849447 8.953324 8.961144 7.851873 6.570491 26 27 28 29 30 26 C 0.000000 27 C 1.398761 0.000000 28 C 2.409115 1.384209 0.000000 29 C 2.836658 2.433153 1.384124 0.000000 30 C 2.450372 2.787941 2.376860 1.392297 0.000000 31 C 1.396123 2.376706 2.712630 2.395104 1.384469 32 H 5.717551 5.740058 6.555875 7.294603 7.277009 33 H 3.173889 3.712301 4.126079 4.120294 3.628767 34 H 3.209379 3.611556 4.992913 5.888729 5.653387 35 H 2.793896 4.077151 5.036985 5.106810 4.151057 36 H 7.332434 8.341296 9.627348 10.072302 9.262611 37 H 8.428021 9.217700 10.585082 11.255522 10.628720 38 H 10.138108 10.697962 12.079338 12.931825 12.484056 39 H 8.178906 8.197457 9.471526 10.616414 10.610775 40 H 5.917978 6.133504 7.465211 8.485828 8.338366 41 H 2.150481 1.080258 2.142869 3.403399 3.868012 42 H 3.918619 3.408309 2.149111 1.082140 2.164098 43 H 3.415637 3.869904 3.373110 2.162420 1.082471 44 H 2.780934 4.034366 4.981583 5.057554 4.123194 45 H 3.478015 4.499100 5.727538 6.170925 5.473350 46 H 3.352845 3.694819 4.752100 5.441361 5.214040 47 H 4.021201 4.760574 5.658323 5.963834 5.390684 48 H 2.682632 3.235615 3.954564 4.239643 3.825482 31 32 33 34 35 31 C 0.000000 32 H 6.534382 0.000000 33 H 3.115631 4.167161 0.000000 34 H 4.457125 5.194600 5.036925 0.000000 35 H 2.877294 7.161353 4.773147 3.484496 0.000000 36 H 7.904521 8.795668 8.572292 5.246697 5.202038 37 H 9.256461 8.617349 9.451095 5.703656 6.847527 38 H 11.143416 9.429936 11.100710 7.087731 8.964736 39 H 9.479819 7.691227 9.619057 5.038059 8.090723 40 H 7.156192 6.679527 7.653920 2.759805 5.638310 41 H 3.365737 5.430766 4.275322 3.167647 4.553624 42 H 3.387531 8.073968 4.887942 6.938991 6.113099 43 H 2.136395 8.046942 4.124155 6.576771 4.622149 44 H 2.871939 5.155371 2.709523 3.676794 2.535056 45 H 4.145037 4.603663 3.805495 2.591534 3.015462 46 H 4.249126 7.633837 6.313831 2.696540 3.065901 47 H 4.416829 8.728397 6.836551 3.905611 2.496775 48 H 3.043922 8.026099 5.748719 3.768152 2.478328 36 37 38 39 40 36 H 0.000000 37 H 2.285702 0.000000 38 H 4.701501 2.449146 0.000000 39 H 6.321258 4.954980 4.304063 0.000000 40 H 4.789199 4.300893 4.954240 2.464931 0.000000 41 H 8.236961 8.870860 10.148900 7.348941 5.443526 42 H 11.133303 12.334943 13.998728 11.584662 9.498728 43 H 9.779777 11.285490 13.244432 11.577053 9.260988 44 H 6.014241 7.213401 9.170771 8.355621 6.135501 45 H 4.848433 5.667302 7.478597 6.734097 4.634182 46 H 5.840822 6.892102 8.466407 6.416809 4.101892 47 H 5.395801 6.952841 8.851305 7.576257 5.211349 48 H 6.723946 8.128253 9.936465 8.117400 5.745594 41 42 43 44 45 41 H 0.000000 42 H 4.286976 0.000000 43 H 4.950102 2.519798 0.000000 44 H 4.510874 6.058485 4.603554 0.000000 45 H 4.567752 7.229330 6.130432 1.765408 0.000000 46 H 3.561923 6.388205 6.036270 4.795125 4.459737 47 H 4.950427 6.872693 5.955077 4.886764 4.838798 48 H 3.620483 5.131735 4.504797 4.413964 4.754842 46 47 48 46 H 0.000000 47 H 1.770580 0.000000 48 H 1.772469 1.767024 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): 0.2257796 0.0705868 0.0648396 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 3100.8289346176 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Regular 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1066 RedAO= T EigKep= 1.30D-06 NBF= 1066 NBsUse= 1059 1.00D-06 EigRej= 8.10D-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= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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= 41136627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 377. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2281 268. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 369. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2317 245. Error on total polarization charges = 0.02102 SCF Done: E(RB3LYP) = -1795.87020075 A.U. after 14 cycles NFock= 14 Conv=0.96D-08 -V/T= 2.0035 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 0.11741623D+03 NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 9.8629, EpsInf= 2.0435) Inv3: Mode=1 IEnd= 41136627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 377. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2281 268. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 369. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2317 245. 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 3 was old state 7 New state 5 was old state 6 New state 6 was old state 5 New state 7 was old state 8 New state 8 was old state 13 New state 10 was old state 20 Iteration 2 Dimension 60 NMult 40 NNew 20 New state 2 was old state 3 New state 3 was old state 2 New state 4 was old state 5 New state 5 was old state 4 New state 8 was old state 9 New state 9 was old state 8 Iteration 3 Dimension 80 NMult 60 NNew 20 Iteration 4 Dimension 100 NMult 80 NNew 20 Iteration 5 Dimension 120 NMult 100 NNew 20 Iteration 6 Dimension 130 NMult 120 NNew 10 Iteration 7 Dimension 134 NMult 130 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 -1.8093 1.1904 -1.5525 7.1008 0.7061 2 -0.2184 -0.1625 0.5913 0.4238 0.0468 3 -0.2833 0.3335 -0.5989 0.5502 0.0610 4 0.0109 -0.3699 0.5973 0.4937 0.0577 5 0.2083 -0.2103 0.3392 0.2027 0.0241 6 0.1544 -0.3082 0.7376 0.6629 0.0816 7 0.1710 -0.1029 0.0054 0.0399 0.0049 8 -0.1832 0.1868 -0.1387 0.0877 0.0110 9 0.3555 -0.2503 0.1580 0.2140 0.0271 10 0.1032 -0.1623 -0.0912 0.0453 0.0058 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.2700 -0.1771 0.2312 0.1577 0.7048 2 0.0368 0.0269 -0.0978 0.0116 0.0469 3 0.0470 -0.0553 0.0997 0.0152 0.0609 4 -0.0011 0.0651 -0.1055 0.0154 0.0585 5 -0.0371 0.0375 -0.0607 0.0065 0.0242 6 -0.0289 0.0570 -0.1370 0.0229 0.0826 7 -0.0313 0.0188 -0.0006 0.0013 0.0048 8 0.0344 -0.0355 0.0265 0.0031 0.0112 9 -0.0673 0.0479 -0.0298 0.0077 0.0271 10 -0.0202 0.0308 0.0176 0.0017 0.0058 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 5.6755 4.3731 -3.2189 2 -1.8735 -0.1070 -0.6895 3 2.1445 0.9789 -0.5094 4 -2.6147 -0.8591 -0.2837 5 -1.3408 -0.7003 0.4362 6 -2.5589 -0.2068 0.5620 7 -0.3311 -0.9904 0.2294 8 0.7722 0.4501 -0.5835 9 -1.3711 -1.2807 0.5423 10 -0.3025 -0.9291 0.0234 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0525 -4.3277 7.6074 3.0181 4.8682 -0.1714 2 -0.2581 0.8640 -2.2580 0.6221 0.5149 -1.1176 3 0.1525 -1.4555 2.7530 0.4235 0.9221 0.4976 4 -0.6821 1.9085 -1.3936 0.3825 -0.1292 -0.9951 5 -0.1133 0.9552 -1.7553 -0.3446 -0.7296 -0.1955 6 -0.0362 1.8058 -2.2471 -0.5091 -0.3113 -1.8675 7 -0.1857 0.2258 -1.1912 -0.0037 -0.8797 0.9839 8 0.1470 -1.2103 -0.0224 0.4708 0.2359 0.2831 9 -0.2829 1.1924 -0.6903 -0.7358 -1.1999 0.3689 10 0.0092 0.7929 0.0827 -0.0067 -0.6048 0.9172 <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 97.8103 104.3174 -138.6539 21.1579 89.75 2 -21.6931 39.0089 -35.9352 -6.2065 91.16 3 -24.8776 66.4368 -58.9376 -5.7928 90.79 4 -116.8089 149.4630 -126.2656 -31.2039 93.88 5 -8.8396 19.1669 -21.9717 -3.8815 91.33 6 -2.4761 -35.8570 -18.2585 -18.8639 92.13 7 -4.1992 -39.2694 11.6939 -10.5916 102.31 8 -19.9397 15.6444 -14.2060 -6.1671 94.71 9 3.5476 54.6808 -3.0107 18.4059 85.05 10 -17.7874 -21.8012 -41.5107 -27.0331 123.60 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 7261.6635 -3681.2458 -3533.9381 15.4932 2 -289.3602 -12.2975 288.3429 -4.4383 3 429.7066 -230.8574 -215.7465 -5.6324 4 20.1909 -224.6948 119.8407 -28.2210 5 197.5161 -104.1253 -104.6222 -3.7438 6 279.3218 -45.0717 -293.1748 -19.6416 7 40.0476 -72.0685 -0.8781 -10.9664 8 100.0510 -59.4463 -57.2178 -5.5377 9 344.6861 -226.6644 -60.5806 19.1471 10 22.0770 -106.6347 1.5063 -27.6838 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.4884 -0.2108 -0.3589 1.0582 0.7055 2 -0.0080 -0.0044 -0.0578 0.0702 0.0468 3 -0.0133 -0.0184 -0.0597 0.0915 0.0610 4 -0.0000 -0.0241 -0.0630 0.0871 0.0581 5 -0.0077 -0.0079 -0.0206 0.0362 0.0241 6 -0.0045 -0.0176 -0.1011 0.1231 0.0821 7 -0.0054 -0.0019 -0.0000 0.0073 0.0049 8 -0.0063 -0.0066 -0.0037 0.0166 0.0111 9 -0.0239 -0.0120 -0.0047 0.0406 0.0271 10 -0.0021 -0.0050 -0.0016 0.0087 0.0058 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 4.0588 eV 305.47 nm f=0.7061 =0.000 113 -> 114 0.69922 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-DFT) = -1795.72104324 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 4.5038 eV 275.29 nm f=0.0468 =0.000 109 -> 114 0.34878 112 -> 114 0.17364 113 -> 115 0.52666 113 -> 116 -0.14839 113 -> 117 0.17600 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 4.5251 eV 273.99 nm f=0.0610 =0.000 112 -> 114 0.67841 113 -> 115 -0.14719 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 4.7709 eV 259.88 nm f=0.0577 =0.000 109 -> 114 -0.40788 113 -> 115 0.41349 113 -> 116 0.12889 113 -> 117 -0.33048 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 4.8525 eV 255.51 nm f=0.0241 =0.000 111 -> 114 0.69763 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 5.0224 eV 246.86 nm f=0.0816 =0.000 106 -> 114 -0.13037 110 -> 114 0.37151 110 -> 118 0.15891 112 -> 115 -0.30689 112 -> 116 -0.27798 113 -> 116 0.31747 113 -> 117 0.11504 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 5.0448 eV 245.76 nm f=0.0049 =0.000 106 -> 114 -0.16563 110 -> 114 0.53870 110 -> 118 -0.12290 112 -> 115 0.16130 112 -> 116 0.22797 113 -> 116 -0.25738 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 5.1112 eV 242.58 nm f=0.0110 =0.000 110 -> 118 -0.11268 112 -> 115 0.38070 112 -> 116 0.19732 113 -> 116 0.51742 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 5.1615 eV 240.21 nm f=0.0271 =0.000 103 -> 114 0.11828 106 -> 114 0.58194 106 -> 115 0.13409 107 -> 114 0.12720 109 -> 114 -0.11571 110 -> 114 0.21306 113 -> 117 0.14059 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 5.2374 eV 236.73 nm f=0.0058 =0.000 107 -> 114 0.12973 109 -> 114 -0.11193 110 -> 115 0.10001 110 -> 118 -0.13508 111 -> 115 0.12378 112 -> 115 -0.37812 112 -> 116 0.40882 112 -> 117 0.12937 113 -> 117 0.20591 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.90476 -24.70948 -24.70188 -19.13445 -14.41224 Alpha occ. eigenvalues -- -14.34872 -14.34008 -14.32686 -14.31758 -10.27688 Alpha occ. eigenvalues -- -10.27277 -10.27246 -10.26277 -10.24695 -10.23601 Alpha occ. eigenvalues -- -10.23211 -10.22939 -10.22803 -10.22685 -10.22182 Alpha occ. eigenvalues -- -10.21776 -10.21499 -10.21461 -10.20671 -10.20621 Alpha occ. eigenvalues -- -10.20231 -10.20063 -10.19973 -10.19762 -10.19696 Alpha occ. eigenvalues -- -10.17378 -7.98994 -5.95265 -5.94905 -5.94643 Alpha occ. eigenvalues -- -1.24439 -1.23726 -1.09160 -1.04886 -0.99280 Alpha occ. eigenvalues -- -0.92923 -0.91791 -0.89278 -0.89150 -0.85770 Alpha occ. eigenvalues -- -0.83677 -0.82249 -0.81258 -0.79012 -0.77780 Alpha occ. eigenvalues -- -0.77142 -0.75414 -0.74300 -0.68768 -0.67358 Alpha occ. eigenvalues -- -0.65759 -0.64816 -0.64044 -0.63878 -0.62044 Alpha occ. eigenvalues -- -0.60864 -0.60417 -0.57496 -0.57337 -0.55928 Alpha occ. eigenvalues -- -0.55237 -0.54950 -0.53493 -0.52977 -0.51082 Alpha occ. eigenvalues -- -0.50291 -0.49436 -0.49306 -0.48489 -0.48064 Alpha occ. eigenvalues -- -0.47485 -0.47200 -0.46290 -0.45623 -0.45543 Alpha occ. eigenvalues -- -0.44869 -0.44637 -0.44430 -0.44062 -0.43690 Alpha occ. eigenvalues -- -0.43039 -0.41992 -0.41620 -0.41510 -0.40320 Alpha occ. eigenvalues -- -0.39788 -0.39139 -0.39109 -0.38442 -0.38085 Alpha occ. eigenvalues -- -0.37612 -0.37404 -0.36661 -0.36587 -0.35524 Alpha occ. eigenvalues -- -0.35120 -0.34707 -0.31492 -0.31166 -0.30340 Alpha occ. eigenvalues -- -0.30065 -0.29884 -0.29675 -0.28431 -0.28092 Alpha occ. eigenvalues -- -0.27544 -0.26100 -0.24490 Alpha virt. eigenvalues -- -0.08189 -0.05287 -0.04288 -0.03428 -0.02468 Alpha virt. eigenvalues -- -0.01806 -0.01545 -0.00946 -0.00117 0.00308 Alpha virt. eigenvalues -- 0.00658 0.00730 0.00929 0.01219 0.01346 Alpha virt. eigenvalues -- 0.02003 0.02227 0.02286 0.02529 0.02669 Alpha virt. eigenvalues -- 0.02950 0.03379 0.03951 0.04166 0.04406 Alpha virt. eigenvalues -- 0.05015 0.05088 0.05278 0.05507 0.06002 Alpha virt. eigenvalues -- 0.06098 0.06342 0.06939 0.07129 0.07204 Alpha virt. eigenvalues -- 0.07621 0.07849 0.08049 0.08187 0.08694 Alpha virt. eigenvalues -- 0.08913 0.09035 0.09638 0.09726 0.09897 Alpha virt. eigenvalues -- 0.10150 0.10262 0.10454 0.10583 0.10788 Alpha virt. eigenvalues -- 0.11013 0.11355 0.11518 0.11763 0.11942 Alpha virt. eigenvalues -- 0.12035 0.12309 0.12423 0.12516 0.12693 Alpha virt. eigenvalues -- 0.12788 0.13003 0.13133 0.13193 0.13429 Alpha virt. eigenvalues -- 0.13747 0.13949 0.14099 0.14282 0.14655 Alpha virt. eigenvalues -- 0.14691 0.14846 0.15207 0.15386 0.15589 Alpha virt. eigenvalues -- 0.15735 0.15936 0.15982 0.16340 0.16553 Alpha virt. eigenvalues -- 0.16924 0.17047 0.17128 0.17408 0.17740 Alpha virt. eigenvalues -- 0.17981 0.18211 0.18353 0.18514 0.18678 Alpha virt. eigenvalues -- 0.18847 0.19173 0.19374 0.19469 0.19929 Alpha virt. eigenvalues -- 0.20244 0.20327 0.20362 0.20758 0.20789 Alpha virt. eigenvalues -- 0.21544 0.21639 0.21893 0.22106 0.22175 Alpha virt. eigenvalues -- 0.22665 0.22813 0.22956 0.23222 0.23366 Alpha virt. eigenvalues -- 0.23803 0.24072 0.24144 0.24377 0.24509 Alpha virt. eigenvalues -- 0.24538 0.24781 0.25104 0.25126 0.25680 Alpha virt. eigenvalues -- 0.25808 0.25857 0.25899 0.26314 0.26418 Alpha virt. eigenvalues -- 0.26672 0.26729 0.27067 0.27210 0.27241 Alpha virt. eigenvalues -- 0.27617 0.27636 0.27875 0.28279 0.28448 Alpha virt. eigenvalues -- 0.28688 0.28986 0.29142 0.29185 0.29605 Alpha virt. eigenvalues -- 0.29932 0.30071 0.30248 0.30654 0.30875 Alpha virt. eigenvalues -- 0.30943 0.31150 0.31292 0.31614 0.32065 Alpha virt. eigenvalues -- 0.32469 0.32693 0.32969 0.33095 0.33201 Alpha virt. eigenvalues -- 0.33439 0.33877 0.34113 0.34620 0.34720 Alpha virt. eigenvalues -- 0.35064 0.35199 0.35747 0.35877 0.36147 Alpha virt. eigenvalues -- 0.36710 0.37327 0.37457 0.37775 0.38034 Alpha virt. eigenvalues -- 0.38211 0.38506 0.39106 0.39197 0.39478 Alpha virt. eigenvalues -- 0.39787 0.40073 0.40366 0.40528 0.40866 Alpha virt. eigenvalues -- 0.40971 0.41105 0.41619 0.41816 0.42141 Alpha virt. eigenvalues -- 0.42896 0.43074 0.43360 0.43671 0.43956 Alpha virt. eigenvalues -- 0.44279 0.44417 0.44652 0.45379 0.45667 Alpha virt. eigenvalues -- 0.46061 0.46232 0.46474 0.46613 0.46860 Alpha virt. eigenvalues -- 0.47177 0.47551 0.48022 0.48189 0.48328 Alpha virt. eigenvalues -- 0.49054 0.49154 0.49282 0.50115 0.50325 Alpha virt. eigenvalues -- 0.50633 0.50710 0.51061 0.51402 0.51974 Alpha virt. eigenvalues -- 0.52358 0.52738 0.52959 0.53534 0.54040 Alpha virt. eigenvalues -- 0.54214 0.54527 0.54833 0.55307 0.55427 Alpha virt. eigenvalues -- 0.55615 0.55803 0.56916 0.57001 0.57314 Alpha virt. eigenvalues -- 0.57671 0.58395 0.58571 0.58657 0.59097 Alpha virt. eigenvalues -- 0.59345 0.59639 0.59815 0.60383 0.60721 Alpha virt. eigenvalues -- 0.61061 0.61339 0.61672 0.62133 0.62454 Alpha virt. eigenvalues -- 0.62749 0.62945 0.63429 0.63998 0.64034 Alpha virt. eigenvalues -- 0.64326 0.64689 0.65113 0.65411 0.65624 Alpha virt. eigenvalues -- 0.66050 0.66185 0.66470 0.66725 0.67165 Alpha virt. eigenvalues -- 0.67434 0.67917 0.68394 0.68522 0.68783 Alpha virt. eigenvalues -- 0.68987 0.69593 0.69819 0.70132 0.70856 Alpha virt. eigenvalues -- 0.71191 0.71837 0.71876 0.72259 0.72717 Alpha virt. eigenvalues -- 0.72924 0.73009 0.73216 0.73541 0.73667 Alpha virt. eigenvalues -- 0.74122 0.74452 0.74908 0.75175 0.75547 Alpha virt. eigenvalues -- 0.75892 0.76069 0.76649 0.76897 0.77113 Alpha virt. eigenvalues -- 0.77311 0.77524 0.77884 0.78170 0.78507 Alpha virt. eigenvalues -- 0.78907 0.79249 0.79748 0.80178 0.80321 Alpha virt. eigenvalues -- 0.80483 0.81183 0.81390 0.81858 0.82094 Alpha virt. eigenvalues -- 0.82369 0.82472 0.82957 0.83048 0.83555 Alpha virt. eigenvalues -- 0.84115 0.84407 0.85003 0.85446 0.85889 Alpha virt. eigenvalues -- 0.86070 0.86392 0.86619 0.86992 0.87305 Alpha virt. eigenvalues -- 0.87596 0.87963 0.88106 0.88236 0.88649 Alpha virt. eigenvalues -- 0.88887 0.89223 0.89508 0.89779 0.90245 Alpha virt. eigenvalues -- 0.90435 0.91033 0.91416 0.91740 0.92104 Alpha virt. eigenvalues -- 0.92161 0.92700 0.92858 0.93424 0.93557 Alpha virt. eigenvalues -- 0.94238 0.94346 0.94622 0.94974 0.95437 Alpha virt. eigenvalues -- 0.95573 0.95943 0.96534 0.97122 0.97251 Alpha virt. eigenvalues -- 0.97755 0.98155 0.98316 0.98990 0.99174 Alpha virt. eigenvalues -- 0.99574 0.99812 0.99879 1.00804 1.01314 Alpha virt. eigenvalues -- 1.01545 1.01760 1.01897 1.02699 1.03044 Alpha virt. eigenvalues -- 1.03230 1.04046 1.04400 1.04630 1.05073 Alpha virt. eigenvalues -- 1.05684 1.06048 1.06535 1.07062 1.07433 Alpha virt. eigenvalues -- 1.07967 1.08466 1.09016 1.09486 1.09812 Alpha virt. eigenvalues -- 1.10329 1.10676 1.10952 1.11193 1.11915 Alpha virt. eigenvalues -- 1.12462 1.13295 1.14286 1.14356 1.15059 Alpha virt. eigenvalues -- 1.15593 1.16322 1.16485 1.17320 1.17453 Alpha virt. eigenvalues -- 1.17941 1.18161 1.19154 1.19378 1.19445 Alpha virt. eigenvalues -- 1.20440 1.20615 1.21550 1.22117 1.22152 Alpha virt. eigenvalues -- 1.22517 1.23343 1.23788 1.24483 1.24980 Alpha virt. eigenvalues -- 1.25550 1.25963 1.26175 1.26854 1.27465 Alpha virt. eigenvalues -- 1.28181 1.28924 1.29258 1.30045 1.30352 Alpha virt. eigenvalues -- 1.30926 1.31779 1.31988 1.32928 1.33235 Alpha virt. eigenvalues -- 1.33782 1.34356 1.34482 1.35430 1.36019 Alpha virt. eigenvalues -- 1.36606 1.37445 1.38061 1.38488 1.38979 Alpha virt. eigenvalues -- 1.39598 1.40460 1.40667 1.41259 1.41720 Alpha virt. eigenvalues -- 1.42070 1.42794 1.42967 1.43354 1.43869 Alpha virt. eigenvalues -- 1.44158 1.44596 1.44990 1.45385 1.46539 Alpha virt. eigenvalues -- 1.46903 1.47445 1.48334 1.48661 1.49476 Alpha virt. eigenvalues -- 1.49861 1.50455 1.50918 1.51431 1.52185 Alpha virt. eigenvalues -- 1.52512 1.52847 1.53679 1.55088 1.55412 Alpha virt. eigenvalues -- 1.55985 1.56249 1.56785 1.57807 1.58300 Alpha virt. eigenvalues -- 1.59513 1.59833 1.60392 1.61145 1.62378 Alpha virt. eigenvalues -- 1.63101 1.64097 1.66022 1.66384 1.66390 Alpha virt. eigenvalues -- 1.67336 1.67615 1.67783 1.69745 1.70301 Alpha virt. eigenvalues -- 1.70530 1.71787 1.71890 1.72923 1.73402 Alpha virt. eigenvalues -- 1.75047 1.75653 1.76857 1.77085 1.78393 Alpha virt. eigenvalues -- 1.79077 1.79439 1.79925 1.81108 1.81511 Alpha virt. eigenvalues -- 1.82790 1.83653 1.84451 1.84882 1.85806 Alpha virt. eigenvalues -- 1.86619 1.87216 1.87565 1.88234 1.89278 Alpha virt. eigenvalues -- 1.89642 1.90047 1.92102 1.93139 1.94463 Alpha virt. eigenvalues -- 1.95344 1.96315 1.97015 1.97896 1.98745 Alpha virt. eigenvalues -- 1.99047 2.00498 2.00774 2.01785 2.03159 Alpha virt. eigenvalues -- 2.04121 2.04309 2.04967 2.05364 2.06162 Alpha virt. eigenvalues -- 2.06755 2.07599 2.08363 2.09024 2.09968 Alpha virt. eigenvalues -- 2.10431 2.11596 2.13201 2.14681 2.15421 Alpha virt. eigenvalues -- 2.15940 2.17204 2.17351 2.18328 2.19117 Alpha virt. eigenvalues -- 2.20052 2.22599 2.23885 2.24775 2.25699 Alpha virt. eigenvalues -- 2.27000 2.27982 2.28994 2.29791 2.30312 Alpha virt. eigenvalues -- 2.31635 2.33119 2.34338 2.35545 2.35792 Alpha virt. eigenvalues -- 2.36990 2.37906 2.38846 2.40096 2.40463 Alpha virt. eigenvalues -- 2.42486 2.43290 2.44890 2.45252 2.45834 Alpha virt. eigenvalues -- 2.47281 2.48218 2.48465 2.49696 2.51686 Alpha virt. eigenvalues -- 2.52157 2.52874 2.53159 2.54145 2.55005 Alpha virt. eigenvalues -- 2.56464 2.57625 2.59327 2.59939 2.61123 Alpha virt. eigenvalues -- 2.62061 2.63847 2.64863 2.65536 2.66227 Alpha virt. eigenvalues -- 2.67582 2.70219 2.71195 2.72893 2.75285 Alpha virt. eigenvalues -- 2.75631 2.76742 2.79077 2.80315 2.81939 Alpha virt. eigenvalues -- 2.82957 2.83353 2.86234 2.87042 2.87365 Alpha virt. eigenvalues -- 2.87566 2.88253 2.88949 2.89484 2.90347 Alpha virt. eigenvalues -- 2.91432 2.91931 2.92618 2.94253 2.94367 Alpha virt. eigenvalues -- 2.94663 2.95014 2.95358 2.96558 2.96882 Alpha virt. eigenvalues -- 2.99645 2.99954 3.01691 3.02354 3.02630 Alpha virt. eigenvalues -- 3.05683 3.06262 3.07471 3.08425 3.09781 Alpha virt. eigenvalues -- 3.09892 3.10758 3.12414 3.12622 3.13492 Alpha virt. eigenvalues -- 3.13669 3.14641 3.15244 3.16724 3.16952 Alpha virt. eigenvalues -- 3.17166 3.18150 3.20055 3.21195 3.22633 Alpha virt. eigenvalues -- 3.23269 3.24134 3.25873 3.26102 3.26933 Alpha virt. eigenvalues -- 3.27679 3.28648 3.29089 3.30003 3.30422 Alpha virt. eigenvalues -- 3.31417 3.31901 3.32594 3.33620 3.34260 Alpha virt. eigenvalues -- 3.34853 3.35111 3.35840 3.36902 3.38223 Alpha virt. eigenvalues -- 3.38848 3.38878 3.39580 3.40101 3.40847 Alpha virt. eigenvalues -- 3.41350 3.41594 3.42289 3.42776 3.43640 Alpha virt. eigenvalues -- 3.44045 3.44359 3.45186 3.46000 3.46518 Alpha virt. eigenvalues -- 3.46922 3.47112 3.47693 3.48178 3.48859 Alpha virt. eigenvalues -- 3.49287 3.50734 3.51290 3.51583 3.52526 Alpha virt. eigenvalues -- 3.52933 3.53593 3.54991 3.55333 3.55868 Alpha virt. eigenvalues -- 3.57028 3.57317 3.57830 3.58250 3.58561 Alpha virt. eigenvalues -- 3.59619 3.59712 3.60370 3.60598 3.60803 Alpha virt. eigenvalues -- 3.62162 3.62772 3.63326 3.63665 3.64308 Alpha virt. eigenvalues -- 3.64690 3.64945 3.65268 3.66663 3.66852 Alpha virt. eigenvalues -- 3.67523 3.68008 3.68349 3.68973 3.69648 Alpha virt. eigenvalues -- 3.70551 3.70863 3.70917 3.71493 3.73114 Alpha virt. eigenvalues -- 3.73316 3.74609 3.75457 3.75917 3.76647 Alpha virt. eigenvalues -- 3.76871 3.77665 3.78313 3.79101 3.79961 Alpha virt. eigenvalues -- 3.80550 3.81608 3.82721 3.82916 3.84067 Alpha virt. eigenvalues -- 3.84591 3.85913 3.86655 3.86874 3.87612 Alpha virt. eigenvalues -- 3.88304 3.88621 3.90569 3.91001 3.91888 Alpha virt. eigenvalues -- 3.92142 3.93595 3.96137 3.96349 3.97211 Alpha virt. eigenvalues -- 3.99412 4.00412 4.00710 4.01539 4.03176 Alpha virt. eigenvalues -- 4.04048 4.04799 4.06465 4.06597 4.06795 Alpha virt. eigenvalues -- 4.07238 4.07441 4.08429 4.09612 4.10681 Alpha virt. eigenvalues -- 4.11548 4.12981 4.15031 4.15549 4.15927 Alpha virt. eigenvalues -- 4.18294 4.19105 4.19705 4.20830 4.22478 Alpha virt. eigenvalues -- 4.24242 4.24746 4.28552 4.31235 4.31734 Alpha virt. eigenvalues -- 4.35281 4.38355 4.39674 4.43028 4.48801 Alpha virt. eigenvalues -- 4.49761 4.51128 4.53916 4.56313 4.58001 Alpha virt. eigenvalues -- 4.62856 4.67431 4.68319 4.73385 4.79473 Alpha virt. eigenvalues -- 4.80580 4.81015 4.81168 4.83325 4.86363 Alpha virt. eigenvalues -- 4.88167 4.95061 4.97889 5.00712 5.02407 Alpha virt. eigenvalues -- 5.04423 5.04783 5.07253 5.09627 5.10489 Alpha virt. eigenvalues -- 5.11380 5.11580 5.14444 5.16468 5.18543 Alpha virt. eigenvalues -- 5.20268 5.21597 5.25292 5.27655 5.28403 Alpha virt. eigenvalues -- 5.30793 5.33844 5.35976 5.40118 5.45875 Alpha virt. eigenvalues -- 5.51895 5.52536 5.58574 5.62423 5.66772 Alpha virt. eigenvalues -- 5.75912 5.78177 5.93676 5.94977 6.35892 Alpha virt. eigenvalues -- 6.43445 6.50454 6.61810 6.75247 6.82539 Alpha virt. eigenvalues -- 6.98953 7.10708 7.15525 7.27693 7.51322 Alpha virt. eigenvalues -- 8.15630 8.25650 8.26429 8.27072 8.29124 Alpha virt. eigenvalues -- 8.30032 8.34719 8.35386 8.35779 8.37249 Alpha virt. eigenvalues -- 8.39883 8.41026 8.42049 8.42576 8.43463 Alpha virt. eigenvalues -- 8.46431 8.48834 8.49138 8.49947 8.51283 Alpha virt. eigenvalues -- 8.51888 8.52555 8.52844 8.54489 8.55281 Alpha virt. eigenvalues -- 8.56325 8.57449 8.57970 8.59351 8.61578 Alpha virt. eigenvalues -- 8.65839 8.66427 8.67239 8.69121 8.69650 Alpha virt. eigenvalues -- 8.70659 8.70898 8.73253 8.75561 8.76116 Alpha virt. eigenvalues -- 8.76614 8.77979 8.78567 8.80148 8.83314 Alpha virt. eigenvalues -- 8.84243 8.85488 8.87475 8.89608 8.90373 Alpha virt. eigenvalues -- 8.94089 8.97394 9.07501 9.14353 9.18087 Alpha virt. eigenvalues -- 9.20568 9.24465 9.27448 9.49581 9.57410 Alpha virt. eigenvalues -- 9.75154 9.79706 17.34720 17.74284 17.85385 Alpha virt. eigenvalues -- 23.71198 23.72128 23.86626 23.90006 23.97790 Alpha virt. eigenvalues -- 24.00509 24.02294 24.02655 24.03444 24.05683 Alpha virt. eigenvalues -- 24.06755 24.07339 24.09045 24.10277 24.13906 Alpha virt. eigenvalues -- 24.17069 24.17513 24.19820 24.20095 24.24638 Alpha virt. eigenvalues -- 24.26193 24.28409 35.60900 35.61781 35.72697 Alpha virt. eigenvalues -- 35.75451 35.88459 50.17138 66.86534 66.90482 Alpha virt. eigenvalues -- 189.37855 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 18.474772 -0.006439 0.000005 0.017728 -0.012787 -0.005825 2 F -0.006439 9.271133 0.000168 -0.003417 0.000128 -0.001814 3 F 0.000005 0.000168 9.351691 0.002717 0.000596 0.000086 4 O 0.017728 -0.003417 0.002717 8.383321 0.033812 -0.010280 5 N -0.012787 0.000128 0.000596 0.033812 6.728534 -0.226521 6 N -0.005825 -0.001814 0.000086 -0.010280 -0.226521 7.423698 7 N 0.000277 -0.000016 0.000708 -0.004656 0.034469 -0.029539 8 N -0.154619 -0.000015 -0.000023 0.021268 -0.012118 0.006134 9 N 0.000048 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C 0.004397 -0.002193 0.000815 0.014139 -0.009488 0.267278 11 C -0.007786 -0.009699 -0.009418 -0.024206 0.364153 -0.134244 12 C 0.190081 -0.071873 -0.000280 -0.117488 -0.501705 0.032780 13 C 0.066142 -0.158575 -0.030880 0.247163 -0.034490 -0.057032 14 C 0.209139 -0.018889 0.002173 -0.087363 0.005044 -0.018210 15 C -0.048500 -0.029425 -0.003693 0.104124 -0.003195 -0.002215 16 C -1.362883 0.033319 0.000066 -0.004662 0.020571 0.004791 17 C -2.787117 -0.001286 -0.000002 -0.043680 -0.001562 0.019949 18 C 2.385275 0.004025 0.000007 -0.030279 0.002150 -0.016036 19 C -0.014796 -0.000000 -0.000000 -0.000091 -0.000143 0.000204 20 C 0.282029 -0.000063 -0.000002 0.013240 -0.000524 0.000513 21 C -0.228857 -0.000012 -0.000000 0.001295 -0.001107 0.002383 22 C -0.013229 -0.000001 -0.000000 0.002861 -0.000292 0.000229 23 C -0.037166 -0.000001 0.000000 0.001143 -0.000636 0.000755 24 C -0.050843 -0.000003 0.000002 -0.006550 0.001315 -0.000729 25 C 0.276617 0.000041 -0.000002 0.013890 0.001479 -0.006287 26 C -0.027281 -0.013737 -0.069061 -0.040793 0.066884 0.054673 27 C 0.037211 0.032867 -0.028992 -0.056066 0.152455 0.027937 28 C 0.018118 0.005484 0.285249 0.066205 0.031345 -0.007989 29 C -0.005276 0.082150 -0.180989 0.029574 0.030880 0.009483 30 C -0.024699 0.042844 0.028083 -0.012762 0.033143 -0.010085 31 C -0.090890 0.171613 0.023596 -0.042701 0.094909 -0.002974 32 H 0.000334 -0.000063 -0.000014 0.001147 0.010498 -0.027063 33 H -0.000382 0.003410 -0.000949 -0.001043 -0.039401 0.004257 34 H -0.004279 -0.002103 0.000774 0.098985 -0.070768 0.082985 35 H -0.149824 0.018702 0.000144 -0.015997 0.000935 -0.006755 36 H -0.193641 -0.000025 -0.000000 -0.000342 -0.000618 0.000530 37 H 0.010448 0.000001 0.000000 -0.000050 0.000141 -0.000126 38 H 0.000536 -0.000000 0.000000 0.000023 0.000004 0.000004 39 H 0.000194 0.000000 -0.000000 -0.000120 -0.000046 0.000253 40 H 0.004210 0.000038 -0.000014 0.001189 0.003583 -0.007127 41 H 0.000138 -0.001618 -0.022063 -0.001041 0.012639 -0.014187 42 H 0.000036 -0.001612 -0.012951 -0.000383 -0.000004 -0.000147 43 H 0.000920 -0.023305 -0.001603 0.000150 -0.001583 0.000223 44 H 0.003550 0.000795 -0.000126 0.000508 0.023506 -0.021028 45 H -0.074359 -0.002180 0.000049 0.001051 -0.084320 0.042442 46 H -0.011574 -0.001372 0.000756 -0.013276 -0.001478 0.001045 47 H 0.008147 0.000988 -0.000198 0.001154 -0.000111 0.000415 48 H 0.006249 0.002965 -0.001191 0.002591 0.000595 -0.001785 7 8 9 10 11 12 1 S 0.000277 -0.154619 0.000048 0.004397 -0.007786 0.190081 2 F -0.000016 -0.000015 0.000000 -0.002193 -0.009699 -0.071873 3 F 0.000708 -0.000023 0.000000 0.000815 -0.009418 -0.000280 4 O -0.004656 0.021268 -0.000000 0.014139 -0.024206 -0.117488 5 N 0.034469 -0.012118 0.000000 -0.009488 0.364153 -0.501705 6 N -0.029539 0.006134 -0.000000 0.267278 -0.134244 0.032780 7 N 7.002284 -0.000287 0.000000 0.285695 0.118411 0.072822 8 N -0.000287 7.083606 0.000015 0.001326 0.001175 0.160647 9 N 0.000000 0.000015 6.970314 0.000000 -0.000000 -0.000002 10 C 0.285695 0.001326 0.000000 4.962704 -0.185562 -0.064819 11 C 0.118411 0.001175 -0.000000 -0.185562 5.961218 -0.953219 12 C 0.072822 0.160647 -0.000002 -0.064819 -0.953219 11.598785 13 C 0.005084 -0.012929 -0.000004 0.000360 0.172397 -1.561295 14 C 0.009868 -0.284427 0.000018 -0.019618 -0.055996 0.542731 15 C 0.001182 0.071466 0.000000 0.002825 -0.023994 -0.097759 16 C 0.003567 0.488747 -0.000125 -0.010959 0.012438 -0.046375 17 C -0.000628 0.073421 -0.000032 -0.003454 0.007815 -0.082328 18 C 0.000762 -0.212252 -0.003213 0.002569 -0.015008 -0.120279 19 C -0.000002 0.000305 -0.168265 -0.000107 0.000056 0.000856 20 C 0.000082 -0.199312 0.022983 -0.000697 -0.000527 0.009754 21 C -0.000049 -0.074218 0.001405 -0.000495 0.000226 -0.010334 22 C -0.000002 -0.023597 -0.042489 -0.000027 0.000049 0.002221 23 C -0.000005 0.018568 0.534888 -0.000148 0.000104 0.003689 24 C -0.000043 0.056619 -0.022856 -0.000437 0.001242 -0.001965 25 C 0.000008 0.126173 0.004446 0.001796 -0.000015 0.022982 26 C -0.018346 0.033348 -0.000002 0.037860 0.190101 -1.336157 27 C -0.013219 -0.015263 0.000000 0.024421 0.024838 -1.060263 28 C 0.018186 -0.002349 0.000000 0.015684 -0.123051 0.243868 29 C -0.008051 0.000733 -0.000000 0.000793 0.061267 -0.240146 30 C 0.001152 -0.003769 0.000000 -0.003718 -0.007283 -0.383785 31 C -0.006919 0.003094 -0.000000 -0.005547 0.017667 -0.684061 32 H -0.019883 0.000146 0.000000 0.407372 -0.024694 0.039521 33 H -0.003073 -0.000217 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-0.011574 0.008147 0.006249 2 F -0.023305 0.000795 -0.002180 -0.001372 0.000988 0.002965 3 F -0.001603 -0.000126 0.000049 0.000756 -0.000198 -0.001191 4 O 0.000150 0.000508 0.001051 -0.013276 0.001154 0.002591 5 N -0.001583 0.023506 -0.084320 -0.001478 -0.000111 0.000595 6 N 0.000223 -0.021028 0.042442 0.001045 0.000415 -0.001785 7 N 0.000143 -0.004087 0.003331 -0.000072 0.000046 0.000212 8 N -0.000082 0.013181 -0.035252 -0.008444 0.010338 0.004592 9 N -0.000000 -0.000000 -0.000005 0.000000 0.000000 -0.000000 10 C -0.000133 0.003886 -0.027368 -0.001194 0.000332 0.000671 11 C 0.000701 0.040073 0.019550 0.003768 -0.000672 -0.006949 12 C 0.005982 0.406990 0.227506 -0.007812 -0.024081 0.017932 13 C 0.011981 -0.113674 -0.056428 -0.010339 -0.012134 -0.000631 14 C -0.001590 0.020751 0.074288 0.027927 -0.077855 -0.108128 15 C 0.003871 0.007280 -0.077343 0.301723 0.507478 0.483865 16 C -0.002604 -0.014770 0.198295 0.035566 0.008886 -0.063945 17 C -0.000031 -0.008827 0.051664 -0.002539 0.012274 -0.012188 18 C -0.000508 0.002594 -0.086048 -0.018689 -0.038050 0.005260 19 C 0.000000 0.000041 0.001584 0.000156 -0.000035 -0.000018 20 C -0.000013 -0.000552 0.001250 -0.001775 -0.003062 0.001990 21 C -0.000011 -0.000994 0.001210 0.002393 -0.002141 -0.000017 22 C -0.000000 -0.000164 -0.001689 0.000512 -0.000219 0.000081 23 C 0.000001 -0.000057 0.004816 0.001250 -0.000364 -0.000160 24 C 0.000006 0.000307 0.007226 0.000647 0.001422 -0.001311 25 C 0.000024 0.000092 -0.003515 0.006038 0.001464 -0.001382 26 C -0.006694 0.022083 -0.070454 0.030279 0.015431 0.006362 27 C 0.005691 -0.014208 0.015720 0.012371 -0.006114 0.022186 28 C -0.013706 -0.004057 0.003035 -0.006514 -0.008381 -0.000798 29 C -0.104507 0.007400 -0.001106 -0.001986 0.002736 0.006295 30 C 0.395607 0.023038 -0.003074 0.002021 0.003553 0.011743 31 C 0.000054 0.016881 -0.019819 -0.003759 0.013451 0.039111 32 H -0.000032 0.001674 -0.004618 -0.000110 0.000020 0.000021 33 H -0.000421 -0.021088 0.017991 0.000174 -0.000282 -0.000450 34 H 0.000165 -0.009785 0.027094 0.010721 -0.000965 -0.004760 35 H -0.005883 -0.032483 0.019877 0.006451 -0.036442 -0.016375 36 H -0.000003 -0.000953 -0.001334 -0.000752 0.001141 -0.000438 37 H -0.000000 0.000214 0.000786 0.000411 -0.000351 0.000018 38 H 0.000000 -0.000008 -0.000170 -0.000041 0.000033 0.000000 39 H -0.000000 -0.000008 -0.000015 0.000218 -0.000034 -0.000017 40 H -0.000000 0.001062 -0.004460 -0.006535 0.001793 0.000960 41 H 0.001623 0.001474 -0.005863 -0.001866 0.000100 -0.000173 42 H 0.004344 -0.000004 -0.000260 -0.000191 0.000102 -0.000533 43 H 0.663121 -0.002475 0.000720 0.000303 0.000203 -0.001674 44 H -0.002475 0.732224 -0.106359 -0.003484 0.001815 0.003533 45 H 0.000720 -0.106359 0.814137 0.010067 -0.005978 -0.006309 46 H 0.000303 -0.003484 0.010067 0.654054 -0.022862 -0.035158 47 H 0.000203 0.001815 -0.005978 -0.022862 0.609625 -0.003927 48 H -0.001674 0.003533 -0.006309 -0.035158 -0.003927 0.618878 Mulliken charges: 1 1 S -0.683548 2 F -0.320934 3 F -0.335232 4 O -0.542031 5 N 0.349129 6 N -0.375048 7 N -0.450110 8 N -0.169099 9 N -0.294895 10 C 0.322226 11 C 0.254187 12 C -0.393539 13 C 0.039537 14 C -0.029418 15 C -0.338251 16 C 1.057287 17 C 0.680026 18 C -0.232616 19 C -0.669734 20 C 0.690176 21 C -0.133339 22 C -0.294181 23 C 0.904395 24 C -0.444805 25 C -0.028265 26 C 0.429023 27 C -0.234350 28 C -0.036297 29 C 0.107657 30 C -0.264699 31 C 0.194211 32 H 0.017552 33 H 0.043801 34 H 0.501977 35 H 0.069713 36 H 0.026312 37 H 0.012833 38 H 0.065046 39 H 0.076399 40 H -0.026682 41 H 0.031125 42 H 0.068071 43 H 0.071028 44 H 0.024238 45 H 0.134637 46 H 0.052967 47 H 0.041311 48 H 0.032208 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.683548 2 F -0.320934 3 F -0.335232 4 O -0.040055 5 N 0.349129 6 N -0.375048 7 N -0.450110 8 N -0.169099 9 N -0.294895 10 C 0.339778 11 C 0.297988 12 C -0.234664 13 C 0.039537 14 C 0.040295 15 C -0.211764 16 C 1.057287 17 C 0.706339 18 C -0.232616 19 C -0.669734 20 C 0.690176 21 C -0.120506 22 C -0.229135 23 C 0.904395 24 C -0.368406 25 C -0.054947 26 C 0.429023 27 C -0.203225 28 C -0.036297 29 C 0.175728 30 C -0.193671 31 C 0.194211 Electronic spatial extent (au): = 100271.7698 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -11.8421 Y= 0.9061 Z= -3.1341 Tot= 12.2833 Quadrupole moment (field-independent basis, Debye-Ang): XX= -205.7517 YY= -200.0368 ZZ= -237.7382 XY= -95.1943 XZ= -88.4069 YZ= -2.6622 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.7572 YY= 14.4721 ZZ= -23.2293 XY= -95.1943 XZ= -88.4069 YZ= -2.6622 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -311.0569 YYY= -5257.5667 ZZZ= -3993.8131 XYY= -988.7757 XXY= -1709.3316 XXZ= -1232.5517 XZZ= -997.0523 YZZ= -1543.3242 YYZ= -1193.3451 XYZ= -534.8585 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4151.0713 YYYY= -97196.7749 ZZZZ= -60455.3611 XXXY= -2232.7454 XXXZ= -2847.4342 YYYX= -11639.5280 YYYZ= -27505.5620 ZZZX= -12433.6340 ZZZY= -23892.8972 XXYY= -16468.9886 XXZZ= -11099.9469 YYZZ= -21761.6231 XXYZ= -8472.2516 YYXZ= -4752.0379 ZZXY= -5207.9967 N-N= 3.100828934618D+03 E-N=-1.040974989068D+04 KE= 1.789612201937D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RB3LYP TD-FC\6-311++G(2d,3p)\C22 H17F2N5O1S1\JACOL\08-Mar-2024\0\\# B3LYP/6-311++G(2d,3p) TD=(NStates=1 0) nosymm scrf=(cpcm, solvent=n-octanol)\\Isavuconazole_GALJUC_2113413 _opt_n-octanol_UV\\0,1\S,0,-2.936,8.074426,6.76182\F,0,-1.994368,10.80 3717,2.727388\F,0,2.423001,9.277247,-0.057943\O,0,1.111757,8.453027,4. 489738\N,0,1.109859,11.296843,5.055752\N,0,2.120525,11.110966,5.947332 \N,0,2.62893,12.790103,4.522681\N,0,-0.481789,7.375276,6.520636\N,0,3. 72531,4.034907,11.958501\C,0,3.003776,12.025072,5.585306\C,0,1.43525,1 2.304068,4.2196\C,0,-0.095478,10.480744,5.099089\C,0,-0.038766,9.21965 5,4.17876\C,0,-1.342134,8.364279,4.405817\C,0,-1.401799,7.13119,3.4811 8\C,0,-1.452636,7.923791,5.846718\C,0,-2.153002,7.344239,8.113853\C,0, -0.849779,7.042116,7.813073\C,0,2.955321,4.544109,11.261472\C,0,0.1299 51,6.406118,8.71118\C,0,-0.119991,6.278028,10.087909\C,0,0.799535,5.66 816,10.926177\C,0,2.00363,5.17237,10.401101\C,0,2.268228,5.298665,9.02 9632\C,0,1.339474,5.909494,8.199485\C,0,0.086739,9.638517,2.709546\C,0 ,1.208527,9.26584,1.961726\C,0,1.317334,9.657432,0.638529\C,0,0.354884 ,10.415635,-0.005378\C,0,-0.76774,10.795133,0.725503\C,0,-0.875676,10. 404761,2.049404\H,0,3.941538,12.147714,6.105845\H,0,0.786699,12.649283 ,3.429906\H,0,0.932219,7.98574,5.327485\H,0,-2.198792,9.002468,4.18523 1\H,0,-2.696004,7.171549,9.02896\H,0,-1.035221,6.666779,10.516051\H,0, 0.594359,5.578825,11.985453\H,0,3.195655,4.917654,8.620773\H,0,1.54663 4,5.998946,7.14178\H,0,1.985705,8.671743,2.419985\H,0,0.477211,10.7006 45,-1.042119\H,0,-1.555715,11.38774,0.278674\H,0,-0.944906,11.108346,4 .832964\H,0,-0.213546,10.165749,6.134228\H,0,-0.541534,6.480463,3.6441 79\H,0,-2.309948,6.55948,3.681905\H,0,-1.41659,7.433958,2.433076\\Vers ion=ES64L-G16RevA.03\HF=-1795.8702007\RMSD=9.601e-09\PG=C01 [X(C22H17F 2N5O1S1)]\\@ Time has a wonderful way of weeding out the trivial. -- Richard Ben Sapir Job cpu time: 1 days 5 hours 35 minutes 54.8 seconds. Elapsed time: 0 days 7 hours 24 minutes 40.9 seconds. File lengths (MBytes): RWF= 5039 Int= 0 D2E= 0 Chk= 387 Scr= 1 Normal termination of Gaussian 16 at Fri Mar 8 10:07:03 2024.