Entering Gaussian System, Link 0=g16 Input=Ravuconazole_Conformer3D_COMPOUND_CID_467825_B3LYP_opt_dmso_UV.com Output=Ravuconazole_Conformer3D_COMPOUND_CID_467825_B3LYP_opt_dmso_UV.log Initial command: /opt/g16/l1.exe "/tmp/Gau-3655.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= 3657. 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 30-Jun-2023 ****************************************** %NProcShared=4 Will use up to 4 processors via shared memory. %mem=3000mb %chk=Ravuconazole_Conformer3D_COMPOUND_CID_467825_B3LYP_opt_dmso_UV.chk ---------------------------------------------------------------------- # B3LYP/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf=(cpcm, solvent=dms o) ---------------------------------------------------------------------- 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=21,74=-5/1,2,3,8; 4//1; 5/5=2,38=5,53=21/2; 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; -------------------------------------------------------------- Ravuconazole_Conformer3D_COMPOUND_CID_467825_B3LYP_opt_dmso_UV -------------------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 0.76439 -1.77944 2.57181 F -3.57781 -1.1402 1.7427 F -7.04939 -1.12802 -1.42114 O -0.88251 0.27477 -1.27952 N -2.1226 2.0646 0.71272 N 1.55162 -1.02056 0.24018 N -1.79961 2.77109 -0.40705 N -3.44786 3.81856 0.73516 N 8.66836 0.9967 -1.65696 C -1.57377 -0.21735 -0.14596 C -0.89315 -1.57537 0.25953 C -1.44353 0.80964 1.01499 C -3.05853 -0.46685 -0.48155 C -0.81772 -2.54639 -0.93325 C 0.47993 -1.40138 0.86994 C -3.98758 -0.91135 0.46464 C -3.54768 -0.25887 -1.77734 C 2.66612 -0.99217 1.06217 C -5.32702 -1.14114 0.18369 C -4.88457 -0.47534 -2.11166 C -3.10548 2.70569 1.37405 C 2.42639 -1.37305 2.36135 C -5.75194 -0.91307 -1.11951 C 3.96122 -0.57164 0.49704 C -2.62563 3.80789 -0.34692 C 5.14052 -0.57598 1.26506 C 4.03329 -0.15223 -0.84378 C 6.35056 -0.17428 0.71757 C 5.23859 0.25144 -1.40276 C 6.40877 0.24375 -0.62437 C 7.65473 0.65881 -1.19386 H -1.5326 -2.01724 1.02799 H -0.38513 1.02394 1.17586 H -1.87489 0.42137 1.93649 H -0.16885 -2.14477 -1.71254 H -1.8108 -2.71777 -1.35544 H -0.41451 -3.50806 -0.60494 H -1.07301 1.23208 -1.34682 H -2.85095 0.07486 -2.53644 H -6.00726 -1.48392 0.95354 H -5.25044 -0.31083 -3.11851 H -3.52734 2.33652 2.29799 H 3.11592 -1.43573 3.19002 H -2.62705 4.57691 -1.10691 H 5.11964 -0.89831 2.30018 H 3.1289 -0.14655 -1.43976 H 7.25168 -0.18318 1.32067 H 5.28014 0.57327 -2.43758 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764388 -1.779439 2.571814 2 9 0 -3.577807 -1.140200 1.742697 3 9 0 -7.049390 -1.128024 -1.421137 4 8 0 -0.882506 0.274765 -1.279518 5 7 0 -2.122595 2.064599 0.712723 6 7 0 1.551615 -1.020555 0.240181 7 7 0 -1.799608 2.771091 -0.407045 8 7 0 -3.447863 3.818557 0.735156 9 7 0 8.668359 0.996697 -1.656962 10 6 0 -1.573773 -0.217353 -0.145963 11 6 0 -0.893148 -1.575372 0.259528 12 6 0 -1.443531 0.809640 1.014988 13 6 0 -3.058534 -0.466846 -0.481550 14 6 0 -0.817721 -2.546394 -0.933246 15 6 0 0.479934 -1.401384 0.869941 16 6 0 -3.987575 -0.911353 0.464644 17 6 0 -3.547675 -0.258873 -1.777340 18 6 0 2.666124 -0.992170 1.062171 19 6 0 -5.327018 -1.141142 0.183692 20 6 0 -4.884569 -0.475341 -2.111665 21 6 0 -3.105485 2.705694 1.374045 22 6 0 2.426391 -1.373051 2.361354 23 6 0 -5.751935 -0.913074 -1.119508 24 6 0 3.961224 -0.571640 0.497038 25 6 0 -2.625625 3.807886 -0.346921 26 6 0 5.140516 -0.575976 1.265060 27 6 0 4.033291 -0.152229 -0.843778 28 6 0 6.350558 -0.174282 0.717572 29 6 0 5.238589 0.251436 -1.402763 30 6 0 6.408770 0.243746 -0.624365 31 6 0 7.654734 0.658807 -1.193862 32 1 0 -1.532600 -2.017240 1.027992 33 1 0 -0.385134 1.023936 1.175860 34 1 0 -1.874894 0.421368 1.936492 35 1 0 -0.168853 -2.144765 -1.712544 36 1 0 -1.810796 -2.717768 -1.355444 37 1 0 -0.414506 -3.508058 -0.604936 38 1 0 -1.073013 1.232081 -1.346817 39 1 0 -2.850952 0.074857 -2.536437 40 1 0 -6.007258 -1.483916 0.953542 41 1 0 -5.250436 -0.310834 -3.118513 42 1 0 -3.527340 2.336515 2.297993 43 1 0 3.115915 -1.435731 3.190016 44 1 0 -2.627045 4.576910 -1.106914 45 1 0 5.119643 -0.898305 2.300179 46 1 0 3.128904 -0.146549 -1.439760 47 1 0 7.251682 -0.183181 1.320669 48 1 0 5.280144 0.573273 -2.437578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466623 0.000000 3 F 8.799041 4.697008 0.000000 4 O 4.665273 4.289587 6.326004 0.000000 5 N 5.154369 3.667319 6.246560 2.951330 0.000000 6 N 2.575295 5.346292 8.760640 3.148378 4.820922 7 N 6.012903 4.804329 6.617529 2.798916 1.362840 8 N 7.242509 5.061748 6.487624 4.816475 2.198456 9 N 9.384148 12.887691 15.862462 9.585545 11.099573 10 C 3.910680 2.904279 5.695417 1.415972 2.499170 11 C 2.852321 3.097831 6.397192 2.406612 3.868632 12 C 3.741917 2.981035 6.412090 2.421900 1.458566 13 C 5.065636 2.381244 4.152940 2.433483 2.951353 14 C 3.921318 4.093425 6.409642 2.843069 5.066870 15 C 1.766412 4.158748 7.874928 3.047276 4.337155 16 C 5.270189 1.361507 3.602475 3.753722 3.520793 17 C 6.310400 3.628816 3.625509 2.763281 3.691854 18 C 2.552531 6.282651 10.028783 4.436373 5.691905 19 C 6.573871 2.343125 2.354191 4.888708 4.563439 20 C 7.452943 4.123805 2.364165 4.155916 4.696484 21 C 6.043756 3.892286 6.169670 4.229947 1.347005 22 C 1.723862 6.040476 10.205768 5.188453 5.935377 23 C 7.539159 3.601477 1.349286 5.014769 5.039416 24 C 3.997904 7.662370 11.190290 5.228219 6.633938 25 C 7.157472 5.454971 6.714674 4.048598 2.101174 26 C 4.722968 8.749608 12.494568 6.593590 7.747935 27 C 4.999981 8.099059 11.140527 4.953509 6.725471 28 C 6.100823 10.027777 13.603026 7.517129 8.763956 29 C 6.319825 9.463583 12.365180 6.122380 7.870824 30 C 6.794695 10.356158 13.551335 7.320717 8.825389 31 C 8.222057 11.748608 14.814037 8.546303 10.060193 32 H 2.777785 2.337279 6.101140 3.316702 4.136290 33 H 3.336016 3.898455 7.469112 2.614865 2.077558 34 H 3.494710 2.318612 6.360008 3.368835 2.063777 35 H 4.400014 4.956693 6.961355 2.559480 5.236198 36 H 4.789091 3.899939 5.474894 3.134125 5.219729 37 H 3.803900 4.596151 7.095945 3.870896 5.975642 38 H 5.272662 4.631070 6.425940 0.978405 2.456911 39 H 6.527122 4.507291 4.507516 2.344054 3.878997 40 H 6.968596 2.577429 2.617594 5.860256 5.266931 41 H 8.409205 5.207389 2.604826 4.775316 5.486751 42 H 5.952729 3.521143 6.183833 4.903524 2.135492 43 H 2.455603 6.854778 11.166505 6.236177 6.769880 44 H 8.089378 6.458295 7.225105 4.645607 3.142810 45 H 4.451789 8.718654 12.727385 7.086333 7.984286 46 H 4.934571 7.489683 10.225522 4.036656 6.091026 47 H 6.796940 10.879882 14.592152 8.551941 9.659150 48 H 7.142921 9.943540 12.487793 6.277616 8.182237 6 7 8 9 10 6 N 0.000000 7 N 5.101586 0.000000 8 N 6.975442 2.262422 0.000000 9 N 7.636524 10.690608 12.668384 0.000000 10 C 3.249968 3.008316 4.536205 10.423929 0.000000 11 C 2.507003 4.489736 5.987258 10.085182 1.572224 12 C 3.594557 2.448726 3.626187 10.460623 1.555469 13 C 4.699039 3.474864 4.471759 11.876177 1.542524 14 C 3.052682 5.432922 7.086171 10.151994 2.572132 15 C 1.300049 4.923063 6.534029 8.898670 2.579090 16 C 5.544812 4.371205 4.768282 12.973609 2.584747 17 C 5.536543 3.756877 4.790411 12.280979 2.561133 18 C 1.385137 6.021918 7.786583 6.883030 4.476232 19 C 6.879922 5.300675 5.332349 14.276867 3.879292 20 C 6.874075 4.791872 5.348465 13.640217 3.859004 21 C 6.071174 2.209496 1.328106 12.277259 3.633286 22 C 2.321392 6.534295 8.006508 7.792608 4.860410 23 C 7.429815 5.449914 5.580041 14.556131 4.346131 24 C 2.464491 6.721488 8.615399 5.408929 5.583472 25 C 6.411542 1.326975 1.359073 11.712091 4.165252 26 C 3.758755 7.884422 9.661934 4.843262 6.870318 27 C 2.843883 6.539055 8.615558 4.844084 5.650695 28 C 4.896318 8.738718 10.580743 3.518779 7.971359 29 C 4.232139 7.541640 9.630654 3.518999 6.943168 30 C 5.092922 8.591401 10.572643 2.595946 8.010148 31 C 6.490362 9.719332 11.703538 1.164503 9.329046 32 H 3.335627 5.005870 6.149025 10.970522 2.149293 33 H 2.967564 2.749341 4.169465 9.486377 2.168151 34 H 4.086267 3.319493 3.931709 11.153659 2.198922 35 H 2.834959 5.341285 7.232175 9.379136 2.853576 36 H 4.090521 5.570203 7.055079 11.122089 2.787669 37 H 3.281391 6.433147 8.042163 10.193037 3.518991 38 H 3.805470 1.944136 4.082203 9.749150 1.947735 39 H 5.319035 3.592953 5.007486 11.589555 2.725975 40 H 7.606586 6.136823 5.891894 15.110986 4.740135 41 H 7.619214 5.362698 5.928904 14.056266 4.728916 42 H 6.426530 3.239004 2.155278 12.890766 4.038761 43 H 3.364659 7.402605 8.758828 7.761413 5.882718 44 H 7.113893 2.106051 2.154545 11.861983 5.001776 45 H 4.121815 8.286710 9.904557 5.642994 7.158849 46 H 2.464534 5.819738 7.981616 5.660367 4.877919 47 H 5.861690 9.676702 11.438400 3.502195 8.946554 48 H 4.859281 7.686115 9.837490 3.502663 7.269991 11 12 13 14 15 11 C 0.000000 12 C 2.561625 0.000000 13 C 2.543015 2.545050 0.000000 14 C 1.539897 3.930677 3.090274 0.000000 15 C 1.512690 2.934175 3.901365 2.499288 0.000000 16 C 3.171509 3.120393 1.398566 3.830852 4.512542 17 C 3.595624 3.655987 1.400565 3.660314 4.953288 18 C 3.694967 4.487539 5.952373 4.305169 2.232450 19 C 4.455728 4.424712 2.458301 4.853457 5.853149 20 C 4.771170 4.823679 2.447805 4.713511 6.206885 21 C 4.946121 2.546769 3.675656 6.175912 5.475166 22 C 3.934202 4.642536 6.244014 4.770261 2.452307 23 C 5.093937 5.107461 2.803662 5.200855 6.559920 24 C 4.962743 5.602462 7.088414 5.365042 3.598182 25 C 5.687594 3.498803 4.298705 6.632433 6.185608 26 C 6.197983 6.732915 8.383733 6.649488 4.749573 27 C 5.245228 5.863086 7.108036 5.410393 4.138063 28 C 7.392167 7.861576 9.489705 7.728929 5.999435 29 C 6.610494 7.127962 8.378951 6.687839 5.526463 30 C 7.576837 8.041539 9.495008 7.752578 6.331706 31 C 8.953780 9.363770 10.795767 9.062214 7.744768 32 H 1.093016 2.828313 2.647813 2.153488 2.110581 33 H 2.802525 1.091791 3.480877 4.169258 2.593088 34 H 2.786217 1.089036 2.834935 4.261528 3.163095 35 H 2.176667 4.218145 3.561041 1.090707 2.764556 36 H 2.180661 4.265728 2.717939 1.092620 3.454367 37 H 2.170638 4.724993 4.031759 1.093237 2.722749 38 H 3.239520 2.427728 2.752696 3.809605 3.776347 39 H 3.791263 3.890162 2.135203 3.684455 4.987735 40 H 5.161796 5.108011 3.433496 5.623177 6.488256 41 H 5.656516 5.730080 3.432542 5.424213 7.066414 42 H 5.137817 2.884391 3.975484 6.451801 5.662991 43 H 4.967881 5.528199 7.248652 5.805890 3.511741 44 H 6.536370 4.482800 5.100660 7.351549 7.021487 45 H 6.385635 6.902467 8.649090 6.958701 4.881144 46 H 4.594129 5.277049 6.269382 4.646683 3.731805 47 H 8.330815 8.757047 10.470387 8.705181 6.895197 48 H 7.071110 7.562003 8.627946 7.012795 6.154752 16 17 18 19 20 16 C 0.000000 17 C 2.376075 0.000000 18 C 6.680964 6.871088 0.000000 19 C 1.387748 2.791076 8.042651 0.000000 20 C 2.762621 1.394961 8.206906 2.430579 0.000000 21 C 3.832509 4.349186 6.861701 4.598945 5.043243 22 C 6.704449 7.352526 1.374925 8.056758 8.617652 23 C 2.371183 2.391544 8.696534 1.389568 1.388636 24 C 7.956121 7.852018 1.474281 9.310959 9.222942 25 C 4.978430 4.408492 7.282080 5.663210 5.153948 26 C 9.169252 9.210940 2.517339 10.538408 10.578976 27 C 8.162262 7.638976 2.491443 9.468317 9.013333 28 C 10.367461 10.208171 3.789821 11.729690 11.589793 29 C 9.484798 8.809038 3.773597 10.774422 10.173941 30 C 10.516852 10.035575 4.287108 11.844813 11.413529 31 C 11.864207 11.255068 5.718535 13.178139 12.623897 32 H 2.750863 3.875857 4.322178 3.984721 4.844646 33 H 4.150753 4.513165 3.658932 5.485816 5.770664 34 H 2.899294 4.129585 4.835636 4.175034 5.123456 35 H 4.565533 3.870042 4.130934 5.586559 5.018391 36 H 3.363662 3.039886 5.372650 4.149519 3.879231 37 H 4.544634 4.663527 4.312681 5.509719 5.607947 38 H 4.046032 2.921001 4.973094 5.105997 4.245968 39 H 3.357232 1.083064 6.672830 3.874101 2.149127 40 H 2.155451 3.874015 8.687990 1.083000 3.416599 41 H 3.846356 2.168142 8.978544 3.405853 1.083819 42 H 3.757876 4.831645 7.139075 4.450080 5.403118 43 H 7.626414 8.394227 2.219636 8.967044 9.645616 44 H 5.868719 4.968081 7.983559 6.453808 5.624160 45 H 9.290359 9.599866 2.749769 10.661670 10.942007 46 H 7.406480 6.686051 2.681212 8.667608 8.048311 47 H 11.295305 11.235190 4.663542 12.666258 12.615659 48 H 9.824338 8.891500 4.640254 11.059935 10.223855 21 22 23 24 25 21 C 0.000000 22 C 6.943529 0.000000 23 C 5.130008 8.900168 0.000000 24 C 7.838905 2.544336 9.852678 0.000000 25 C 2.099242 7.726560 5.714733 7.954816 0.000000 26 C 8.875684 3.033754 11.155505 1.407340 9.062542 27 C 8.003036 3.787533 9.818633 1.406729 7.763410 28 C 9.906663 4.420198 12.263401 2.432169 9.877382 29 C 9.130039 4.971518 11.055674 2.432768 8.695344 30 C 10.028753 5.233344 12.225635 2.812984 9.715985 31 C 11.250165 6.641052 13.498708 4.244427 10.785165 32 H 4.989972 4.226872 4.861453 5.705591 6.084175 33 H 3.204356 3.880157 6.150063 4.679475 3.884461 34 H 2.654966 4.679904 5.113836 6.092484 4.152840 35 H 6.455834 4.891572 5.748005 4.941104 6.582910 36 H 6.208081 5.794532 4.341102 6.430690 6.653212 37 H 7.054676 4.629020 5.957086 5.383671 7.647134 38 H 3.702103 5.725650 5.152249 5.656567 3.169411 39 H 4.719953 7.344055 3.376299 7.485030 4.333620 40 H 5.113701 8.551062 2.165314 10.020543 6.413253 41 H 5.820939 9.491624 2.147141 9.899238 5.615622 42 H 1.080710 7.015113 5.214208 8.232824 3.158100 43 H 7.691227 1.079839 9.873395 2.951835 8.542290 44 H 3.144123 8.542139 6.317042 8.513843 1.081198 45 H 9.027694 2.735458 11.396740 2.167940 9.441639 46 H 7.410830 4.055404 8.919609 2.150499 7.067281 47 H 10.752644 5.077622 13.250708 3.414144 10.782888 48 H 9.454865 5.912853 11.209518 3.415018 8.794018 26 27 28 29 30 26 C 0.000000 27 C 2.419237 0.000000 28 C 1.387553 2.794285 0.000000 29 C 2.794908 1.388579 2.431775 0.000000 30 C 2.418747 2.418230 1.406745 1.405449 0.000000 31 C 3.727235 3.727625 2.459368 2.459136 1.431443 32 H 6.831099 6.161244 8.101669 7.543505 8.420671 33 H 5.753302 4.998478 6.856770 6.234766 7.071537 34 H 7.117689 6.554812 8.336584 7.860098 8.672291 35 H 6.286225 4.731064 7.231251 5.922683 7.081966 36 H 7.731433 6.402901 8.796273 7.649329 8.767343 37 H 6.553797 5.576875 7.656969 6.835774 7.786752 38 H 6.978461 5.314480 7.832558 6.387575 7.581281 39 H 8.873473 7.092916 9.763116 8.170500 9.456585 40 H 11.189024 10.286709 12.429257 11.620357 12.634570 41 H 11.280864 9.559663 12.219544 10.643289 11.935888 42 H 9.202243 8.557319 10.313811 9.740876 10.566274 43 H 2.922951 4.331334 4.262294 5.333469 5.311595 44 H 9.618394 8.172764 10.319880 8.981395 10.032702 45 H 1.084345 3.408996 2.131667 3.879154 3.393978 46 H 3.398094 1.083117 3.877358 2.147215 3.402164 47 H 2.148116 3.878638 1.084357 3.414457 2.162389 48 H 3.879407 2.149696 3.414615 1.084504 2.161047 31 32 33 34 35 31 C 0.000000 32 H 9.823694 0.000000 33 H 8.389778 3.253812 0.000000 34 H 10.033409 2.624756 1.777930 0.000000 35 H 8.326918 3.063757 4.293055 4.776094 0.000000 36 H 10.051051 2.499780 4.737126 4.549190 1.775339 37 H 9.100672 2.477726 4.869401 4.902242 1.773615 38 H 8.747892 4.050805 2.623052 3.475685 3.514876 39 H 10.607212 4.338211 4.556551 4.591280 3.577594 40 H 13.994736 4.506944 6.160116 4.655398 6.452264 41 H 13.083879 5.824743 6.625286 6.122375 5.582342 42 H 11.834126 4.954500 3.585457 2.555200 6.888085 43 H 6.648786 5.159573 4.729073 5.470678 5.943696 44 H 11.003366 7.017011 4.781302 5.205438 7.182646 45 H 4.589075 6.864606 5.938154 7.127226 6.754539 46 H 4.603499 5.596330 4.534310 6.062970 3.865550 47 H 2.682212 8.978477 7.732985 9.167285 8.253032 48 H 2.681944 8.070589 6.734642 8.387499 6.132289 36 37 38 39 40 36 H 0.000000 37 H 1.771284 0.000000 38 H 4.018172 4.842823 0.000000 39 H 3.205530 4.743864 2.432166 0.000000 40 H 4.946120 6.148567 6.084001 4.957015 0.000000 41 H 4.553336 6.318744 4.792740 2.499019 4.304711 42 H 6.468377 7.230198 4.530799 5.379992 4.749025 43 H 6.824757 5.582121 6.726603 8.407000 9.393424 44 H 7.344410 8.397263 3.696005 4.728864 7.239125 45 H 8.043942 6.773279 7.495873 9.373915 11.223382 46 H 5.569462 4.955041 4.423275 6.083617 9.538653 47 H 9.783364 8.575150 8.855450 10.816980 13.327647 48 H 7.891983 7.241884 6.479691 8.146957 11.963995 41 42 43 44 45 41 H 0.000000 42 H 6.270251 0.000000 43 H 10.538442 7.691449 0.000000 44 H 5.900742 4.174122 9.359330 0.000000 45 H 11.715199 9.232247 2.257335 10.079555 0.000000 46 H 8.547429 8.027577 4.805932 7.453375 4.302943 47 H 13.267463 11.112666 4.708281 11.231245 2.452842 48 H 10.589544 10.154134 6.355297 8.962333 4.963632 46 47 48 46 H 0.000000 47 H 4.961714 0.000000 48 H 2.478229 4.310871 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): 0.2690292 0.0620679 0.0589343 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 3075.1925403629 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 : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1066 RedAO= T EigKep= 1.25D-06 NBF= 1066 NBsUse= 1059 1.00D-06 EigRej= 7.40D-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= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1263. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 1457 739. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 635. Iteration 1 A^-1*A deviation from orthogonality is 3.57D-15 for 3315 2886. Error on total polarization charges = 0.02296 SCF Done: E(RB3LYP) = -1795.87015452 A.U. after 15 cycles NFock= 15 Conv=0.50D-08 -V/T= 2.0036 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 0.10726632D+03 NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 46.8260, EpsInf= 2.0079) Inv3: Mode=1 IEnd= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1263. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 1457 739. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 635. Iteration 1 A^-1*A deviation from orthogonality is 3.57D-15 for 3315 2886. 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 3 New state 3 was old state 2 New state 4 was old state 7 New state 5 was old state 4 New state 7 was old state 8 New state 8 was old state 9 New state 9 was old state 16 New state 10 was old state 17 Iteration 2 Dimension 60 NMult 40 NNew 20 New state 5 was old state 7 New state 6 was old state 5 New state 7 was old state 6 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 134 NMult 120 NNew 14 Iteration 7 Dimension 140 NMult 134 NNew 6 *********************************************************************** 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 -2.3737 -0.7381 1.1475 7.4962 0.7258 2 -0.5972 0.0396 -0.2880 0.4412 0.0481 3 0.7603 0.1568 -0.1454 0.6238 0.0708 4 -0.5329 0.0221 -0.0828 0.2914 0.0341 5 -0.5104 -0.0299 0.0418 0.2631 0.0310 6 -0.5381 -0.1182 0.1677 0.3316 0.0407 7 -0.2305 0.0902 -0.2445 0.1211 0.0150 8 -0.7029 -0.3299 0.6913 1.0807 0.1366 9 -0.3670 0.0152 -0.0227 0.1354 0.0173 10 0.1223 -0.0633 -0.0069 0.0190 0.0024 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.3445 0.1071 -0.1666 0.1579 0.7248 2 0.0972 -0.0067 0.0474 0.0117 0.0479 3 -0.1295 -0.0268 0.0246 0.0181 0.0707 4 0.0938 -0.0039 0.0156 0.0091 0.0344 5 0.0905 0.0046 -0.0072 0.0083 0.0312 6 0.0991 0.0218 -0.0308 0.0113 0.0408 7 0.0430 -0.0167 0.0463 0.0043 0.0153 8 0.1335 0.0624 -0.1309 0.0388 0.1366 9 0.0697 -0.0002 0.0044 0.0049 0.0169 10 -0.0241 0.0141 0.0028 0.0008 0.0027 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.1140 1.5454 1.2205 2 -0.2020 0.4673 0.3391 3 0.0899 -0.4492 -0.4364 4 -0.2309 0.7212 0.4090 5 0.0957 0.4829 0.2939 6 -0.0661 0.5544 0.3943 7 0.0163 -0.0314 -0.0024 8 -0.1324 1.9381 0.8776 9 0.1352 -0.1252 -0.0470 10 0.0638 0.2163 -0.2145 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 5.2295 -0.3200 -0.5014 0.6589 -1.1516 0.3010 2 0.4225 -0.0348 0.2170 -0.0476 0.0419 -0.1776 3 -1.3718 0.0897 0.0041 -0.1636 0.3652 -0.0046 4 -0.5527 -0.0522 0.4322 0.0504 -0.6202 -0.2823 5 0.5042 -0.0132 0.1133 0.0717 -0.3442 -0.1507 6 1.1590 -0.0790 0.0210 0.1851 -0.3868 -0.0083 7 -0.1981 0.0478 -0.1139 -0.0080 -0.1303 -0.0200 8 1.4308 -0.1546 -0.0109 0.4386 -1.3658 0.0658 9 0.8782 0.0408 0.0374 0.0061 0.2792 -0.0117 10 -0.8830 0.1311 -0.0766 -0.0974 -0.3969 -0.0141 <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 -59.2875 120.2315 -54.1907 2.2511 89.90 2 23.6918 -40.1381 -12.5180 -9.6547 95.80 3 14.6684 -36.8248 -20.7184 -14.2916 96.97 4 3.9970 -85.6517 8.9196 -24.2450 102.75 5 2.4001 -13.1726 45.8794 11.7023 80.30 6 5.1548 -26.5627 -3.9946 -8.4675 95.23 7 -4.0481 0.1938 8.0822 1.4093 61.26 8 63.1100 -123.7983 17.2960 -14.4641 91.59 9 -0.1486 15.4052 18.7758 11.3442 45.87 10 14.2003 -2.7903 -8.0876 1.1075 84.04 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) 1 191.3274 806.6384 -990.4547 2.5037 2 -85.2955 -13.0954 69.0682 -9.7742 3 -48.3284 49.7955 -44.8657 -14.4662 4 -87.0218 -11.2629 23.9564 -24.7761 5 34.5352 10.2062 -8.6813 12.0201 6 -25.1716 46.3430 -46.7618 -8.5301 7 2.6545 2.0027 -0.4140 1.4144 8 -65.7964 452.1571 -429.0023 -14.2139 9 35.0896 1.3450 -0.7547 11.8933 10 -5.5175 9.6792 -1.0424 1.0397 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.8177 -0.0790 -0.1912 1.0880 0.7253 2 -0.0581 -0.0003 -0.0137 0.0720 0.0480 3 -0.0984 -0.0042 -0.0036 0.1062 0.0708 4 -0.0500 -0.0001 -0.0013 0.0514 0.0343 5 -0.0462 -0.0001 -0.0003 0.0466 0.0311 6 -0.0533 -0.0026 -0.0052 0.0611 0.0407 7 -0.0099 -0.0015 -0.0113 0.0227 0.0152 8 -0.0938 -0.0206 -0.0905 0.2049 0.1366 9 -0.0256 -0.0000 -0.0001 0.0257 0.0171 10 -0.0029 -0.0009 -0.0000 0.0039 0.0026 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 3.9518 eV 313.74 nm f=0.7258 =0.000 113 -> 114 0.69992 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-DFT) = -1795.72492818 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 4.4517 eV 278.51 nm f=0.0481 =0.000 110 -> 114 -0.35519 113 -> 115 0.56706 113 -> 117 -0.16441 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 4.6360 eV 267.44 nm f=0.0708 =0.000 109 -> 114 0.12500 112 -> 114 0.67854 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 4.7823 eV 259.26 nm f=0.0341 =0.000 107 -> 114 0.14189 109 -> 114 -0.23001 110 -> 114 0.37416 113 -> 115 0.34881 113 -> 116 0.10571 113 -> 117 0.32192 113 -> 118 0.11520 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 4.8140 eV 257.55 nm f=0.0310 =0.000 106 -> 114 0.13015 108 -> 114 0.29093 109 -> 114 0.54472 110 -> 114 0.13802 112 -> 114 -0.14793 113 -> 115 0.14247 113 -> 117 0.10137 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 5.0080 eV 247.57 nm f=0.0407 =0.000 111 -> 114 0.68718 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 5.0704 eV 244.52 nm f=0.0150 =0.000 111 -> 118 -0.12401 112 -> 116 0.20562 113 -> 116 0.63127 113 -> 117 -0.11499 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 5.1576 eV 240.39 nm f=0.1366 =0.000 107 -> 114 -0.30928 108 -> 114 -0.24308 109 -> 114 0.12340 110 -> 114 0.37118 111 -> 114 -0.12082 113 -> 115 0.12384 113 -> 117 -0.32119 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 5.2282 eV 237.15 nm f=0.0173 =0.000 107 -> 114 -0.12254 108 -> 114 -0.17310 111 -> 118 0.11608 112 -> 116 -0.22766 113 -> 117 0.16055 113 -> 118 -0.25995 113 -> 120 0.45621 113 -> 122 -0.13637 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 5.2515 eV 236.09 nm f=0.0024 =0.000 108 -> 114 0.13824 111 -> 117 0.13040 111 -> 118 -0.16383 112 -> 115 0.10905 112 -> 116 0.34216 113 -> 116 -0.20982 113 -> 119 0.25560 113 -> 120 0.36374 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.89652 -24.71227 -24.70833 -19.13364 -14.42108 Alpha occ. eigenvalues -- -14.36119 -14.32880 -14.32720 -14.32598 -10.28286 Alpha occ. eigenvalues -- -10.27955 -10.27038 -10.25594 -10.25349 -10.23873 Alpha occ. eigenvalues -- -10.23571 -10.23104 -10.22859 -10.22813 -10.21629 Alpha occ. eigenvalues -- -10.21472 -10.20933 -10.20565 -10.20550 -10.20485 Alpha occ. eigenvalues -- -10.20040 -10.19881 -10.19753 -10.19377 -10.19356 Alpha occ. eigenvalues -- -10.16771 -7.98164 -5.94431 -5.94079 -5.93817 Alpha occ. eigenvalues -- -1.24892 -1.24683 -1.10163 -1.04642 -0.98143 Alpha occ. eigenvalues -- -0.92670 -0.92599 -0.88921 -0.88752 -0.86494 Alpha occ. eigenvalues -- -0.83305 -0.81333 -0.80812 -0.78221 -0.77570 Alpha occ. eigenvalues -- -0.77439 -0.75516 -0.73712 -0.68311 -0.66780 Alpha occ. eigenvalues -- -0.65114 -0.64910 -0.64895 -0.63719 -0.61878 Alpha occ. eigenvalues -- -0.61220 -0.59770 -0.58251 -0.57080 -0.55750 Alpha occ. eigenvalues -- -0.55237 -0.54614 -0.53496 -0.52599 -0.51161 Alpha occ. eigenvalues -- -0.50791 -0.49851 -0.49051 -0.48686 -0.48450 Alpha occ. eigenvalues -- -0.47594 -0.46853 -0.46240 -0.45937 -0.45171 Alpha occ. eigenvalues -- -0.45046 -0.44628 -0.44450 -0.43977 -0.43582 Alpha occ. eigenvalues -- -0.42424 -0.41485 -0.41258 -0.40643 -0.40145 Alpha occ. eigenvalues -- -0.39204 -0.38983 -0.38292 -0.38091 -0.37756 Alpha occ. eigenvalues -- -0.37490 -0.37337 -0.37000 -0.36421 -0.35944 Alpha occ. eigenvalues -- -0.35015 -0.34022 -0.31694 -0.30934 -0.30569 Alpha occ. eigenvalues -- -0.30374 -0.29410 -0.28862 -0.28468 -0.28158 Alpha occ. eigenvalues -- -0.27643 -0.26368 -0.23888 Alpha virt. eigenvalues -- -0.08016 -0.04790 -0.03680 -0.03176 -0.02550 Alpha virt. eigenvalues -- -0.02393 -0.01212 -0.00964 -0.00105 0.00327 Alpha virt. eigenvalues -- 0.00707 0.00747 0.00956 0.01199 0.01356 Alpha virt. eigenvalues -- 0.01629 0.02216 0.02384 0.02528 0.02645 Alpha virt. eigenvalues -- 0.03200 0.03300 0.03974 0.04355 0.04506 Alpha virt. eigenvalues -- 0.04742 0.04939 0.05084 0.05261 0.05912 Alpha virt. eigenvalues -- 0.06266 0.06696 0.06733 0.07312 0.07475 Alpha virt. eigenvalues -- 0.07521 0.07612 0.08132 0.08421 0.08695 Alpha virt. eigenvalues -- 0.08970 0.09244 0.09412 0.09745 0.10277 Alpha virt. eigenvalues -- 0.10387 0.10516 0.10694 0.10969 0.11117 Alpha virt. eigenvalues -- 0.11208 0.11569 0.11684 0.11865 0.12125 Alpha virt. eigenvalues -- 0.12183 0.12281 0.12390 0.12528 0.12732 Alpha virt. eigenvalues -- 0.12837 0.13029 0.13084 0.13331 0.13606 Alpha virt. eigenvalues -- 0.13730 0.13834 0.14149 0.14305 0.14572 Alpha virt. eigenvalues -- 0.14787 0.15066 0.15163 0.15552 0.15686 Alpha virt. eigenvalues -- 0.15937 0.15968 0.16223 0.16402 0.16612 Alpha virt. eigenvalues -- 0.16648 0.17098 0.17360 0.17399 0.17602 Alpha virt. eigenvalues -- 0.17793 0.17966 0.18213 0.18542 0.18685 Alpha virt. eigenvalues -- 0.18997 0.19118 0.19392 0.19503 0.19698 Alpha virt. eigenvalues -- 0.20138 0.20165 0.20610 0.20713 0.20877 Alpha virt. eigenvalues -- 0.21240 0.21405 0.21879 0.22109 0.22300 Alpha virt. eigenvalues -- 0.22498 0.22546 0.22993 0.23115 0.23393 Alpha virt. eigenvalues -- 0.23540 0.23751 0.23891 0.24167 0.24349 Alpha virt. eigenvalues -- 0.24404 0.24933 0.25204 0.25369 0.25503 Alpha virt. eigenvalues -- 0.25805 0.25847 0.26052 0.26277 0.26387 Alpha virt. eigenvalues -- 0.26474 0.26793 0.27149 0.27309 0.27540 Alpha virt. eigenvalues -- 0.27595 0.27829 0.27999 0.28237 0.28525 Alpha virt. eigenvalues -- 0.28852 0.28997 0.29095 0.29406 0.29961 Alpha virt. eigenvalues -- 0.30026 0.30214 0.30277 0.30638 0.31025 Alpha virt. eigenvalues -- 0.31105 0.31569 0.31765 0.32072 0.32250 Alpha virt. eigenvalues -- 0.32545 0.33013 0.33126 0.33511 0.33550 Alpha virt. eigenvalues -- 0.34107 0.34321 0.34369 0.34806 0.35138 Alpha virt. eigenvalues -- 0.35491 0.35736 0.36049 0.36214 0.36468 Alpha virt. eigenvalues -- 0.36720 0.37034 0.37174 0.37640 0.38221 Alpha virt. eigenvalues -- 0.38482 0.38815 0.38847 0.39274 0.39461 Alpha virt. eigenvalues -- 0.39868 0.40067 0.40086 0.40359 0.40949 Alpha virt. eigenvalues -- 0.41073 0.41280 0.41777 0.42011 0.42429 Alpha virt. eigenvalues -- 0.42542 0.42947 0.43294 0.43372 0.43819 Alpha virt. eigenvalues -- 0.44458 0.44597 0.44899 0.45335 0.45435 Alpha virt. eigenvalues -- 0.45784 0.46017 0.46242 0.46704 0.47113 Alpha virt. eigenvalues -- 0.47263 0.47423 0.48135 0.48368 0.48458 Alpha virt. eigenvalues -- 0.49342 0.49391 0.49657 0.49989 0.50501 Alpha virt. eigenvalues -- 0.50910 0.51407 0.51730 0.52054 0.52272 Alpha virt. eigenvalues -- 0.52961 0.53268 0.53441 0.53574 0.54151 Alpha virt. eigenvalues -- 0.54491 0.54887 0.55261 0.55321 0.55606 Alpha virt. eigenvalues -- 0.56055 0.56161 0.56504 0.57053 0.57604 Alpha virt. eigenvalues -- 0.57817 0.58105 0.58242 0.58339 0.58548 Alpha virt. eigenvalues -- 0.58931 0.59554 0.60065 0.60610 0.60645 Alpha virt. eigenvalues -- 0.61002 0.61026 0.61722 0.62267 0.62383 Alpha virt. eigenvalues -- 0.62720 0.62996 0.63187 0.63623 0.63938 Alpha virt. eigenvalues -- 0.64792 0.64946 0.65024 0.65344 0.65547 Alpha virt. eigenvalues -- 0.66163 0.66493 0.66554 0.66956 0.67243 Alpha virt. eigenvalues -- 0.67685 0.67822 0.68016 0.68427 0.68897 Alpha virt. eigenvalues -- 0.69012 0.69621 0.69958 0.70326 0.70533 Alpha virt. eigenvalues -- 0.70624 0.71385 0.71752 0.72096 0.72381 Alpha virt. eigenvalues -- 0.72621 0.73007 0.73164 0.73427 0.73890 Alpha virt. eigenvalues -- 0.74339 0.74486 0.74966 0.75133 0.75420 Alpha virt. eigenvalues -- 0.75924 0.76122 0.76315 0.76643 0.76706 Alpha virt. eigenvalues -- 0.77006 0.77350 0.77853 0.78044 0.78185 Alpha virt. eigenvalues -- 0.78649 0.79336 0.79631 0.79758 0.80096 Alpha virt. eigenvalues -- 0.80266 0.80556 0.80761 0.81372 0.81810 Alpha virt. eigenvalues -- 0.82365 0.82623 0.82732 0.83482 0.83678 Alpha virt. eigenvalues -- 0.83954 0.84274 0.84701 0.85007 0.85640 Alpha virt. eigenvalues -- 0.85923 0.86295 0.86752 0.87029 0.87331 Alpha virt. eigenvalues -- 0.87891 0.88013 0.88269 0.88656 0.88897 Alpha virt. eigenvalues -- 0.89062 0.89499 0.89892 0.90321 0.90475 Alpha virt. eigenvalues -- 0.90941 0.91323 0.91479 0.91715 0.91883 Alpha virt. eigenvalues -- 0.92050 0.92617 0.92964 0.93182 0.93292 Alpha virt. eigenvalues -- 0.93878 0.94473 0.95062 0.95108 0.95355 Alpha virt. eigenvalues -- 0.95462 0.95854 0.96370 0.96763 0.97187 Alpha virt. eigenvalues -- 0.97523 0.97832 0.97972 0.98753 0.99190 Alpha virt. eigenvalues -- 0.99832 1.00340 1.00428 1.00848 1.00908 Alpha virt. eigenvalues -- 1.01263 1.01953 1.02354 1.02454 1.03311 Alpha virt. eigenvalues -- 1.03879 1.04399 1.04557 1.04970 1.05790 Alpha virt. eigenvalues -- 1.05920 1.06600 1.06843 1.07344 1.08121 Alpha virt. eigenvalues -- 1.08337 1.08815 1.09347 1.09496 1.10201 Alpha virt. eigenvalues -- 1.10874 1.11061 1.11753 1.12226 1.12508 Alpha virt. eigenvalues -- 1.13062 1.13440 1.14415 1.14654 1.15037 Alpha virt. eigenvalues -- 1.15363 1.15971 1.16653 1.17223 1.18054 Alpha virt. eigenvalues -- 1.18374 1.18690 1.19042 1.20036 1.20267 Alpha virt. eigenvalues -- 1.20423 1.20776 1.21099 1.22160 1.22268 Alpha virt. eigenvalues -- 1.22673 1.22740 1.23615 1.24027 1.25502 Alpha virt. eigenvalues -- 1.25657 1.26269 1.26798 1.27182 1.27385 Alpha virt. eigenvalues -- 1.27905 1.28058 1.28458 1.28973 1.29548 Alpha virt. eigenvalues -- 1.30675 1.30997 1.31715 1.32423 1.32797 Alpha virt. eigenvalues -- 1.33363 1.33831 1.34101 1.34624 1.35676 Alpha virt. eigenvalues -- 1.35897 1.36805 1.37023 1.37568 1.38446 Alpha virt. eigenvalues -- 1.39090 1.39531 1.40718 1.41187 1.41826 Alpha virt. eigenvalues -- 1.42128 1.42254 1.42851 1.43215 1.43373 Alpha virt. eigenvalues -- 1.43874 1.44837 1.45228 1.45399 1.45511 Alpha virt. eigenvalues -- 1.46504 1.46912 1.47095 1.47988 1.48838 Alpha virt. eigenvalues -- 1.50130 1.51099 1.51403 1.51971 1.52158 Alpha virt. eigenvalues -- 1.53164 1.53491 1.54189 1.54327 1.54469 Alpha virt. eigenvalues -- 1.55632 1.56571 1.56849 1.58123 1.58979 Alpha virt. eigenvalues -- 1.59219 1.59873 1.60534 1.61098 1.61900 Alpha virt. eigenvalues -- 1.63076 1.63287 1.64832 1.65551 1.66001 Alpha virt. eigenvalues -- 1.66404 1.67434 1.68525 1.69082 1.70055 Alpha virt. eigenvalues -- 1.70796 1.72346 1.72522 1.73198 1.73842 Alpha virt. eigenvalues -- 1.74737 1.75897 1.76345 1.76666 1.77449 Alpha virt. eigenvalues -- 1.77757 1.79029 1.79530 1.80046 1.80901 Alpha virt. eigenvalues -- 1.82478 1.83420 1.83732 1.85239 1.85719 Alpha virt. eigenvalues -- 1.87120 1.87687 1.88362 1.89475 1.90377 Alpha virt. eigenvalues -- 1.90928 1.91331 1.92042 1.92680 1.94058 Alpha virt. eigenvalues -- 1.94580 1.95003 1.96629 1.96944 1.97442 Alpha virt. eigenvalues -- 1.98263 1.99937 2.00643 2.00983 2.01602 Alpha virt. eigenvalues -- 2.02799 2.03203 2.03779 2.04487 2.06171 Alpha virt. eigenvalues -- 2.06559 2.07715 2.08093 2.08524 2.09775 Alpha virt. eigenvalues -- 2.10655 2.11305 2.12779 2.13926 2.15889 Alpha virt. eigenvalues -- 2.15918 2.16525 2.17744 2.18538 2.19752 Alpha virt. eigenvalues -- 2.21752 2.22967 2.23957 2.24923 2.25496 Alpha virt. eigenvalues -- 2.26692 2.27446 2.28591 2.29346 2.29877 Alpha virt. eigenvalues -- 2.31798 2.33158 2.33920 2.34972 2.35513 Alpha virt. eigenvalues -- 2.36772 2.37905 2.38521 2.39736 2.41584 Alpha virt. eigenvalues -- 2.42047 2.43302 2.45584 2.45883 2.46526 Alpha virt. eigenvalues -- 2.47624 2.48263 2.48918 2.49521 2.51137 Alpha virt. eigenvalues -- 2.52316 2.52813 2.54898 2.55596 2.55890 Alpha virt. eigenvalues -- 2.56969 2.57878 2.58219 2.60582 2.61745 Alpha virt. eigenvalues -- 2.62848 2.63369 2.64586 2.66066 2.66387 Alpha virt. eigenvalues -- 2.68541 2.70691 2.73696 2.74282 2.75839 Alpha virt. eigenvalues -- 2.76341 2.77024 2.78904 2.80229 2.81150 Alpha virt. eigenvalues -- 2.82712 2.84264 2.85185 2.86076 2.86589 Alpha virt. eigenvalues -- 2.88003 2.88149 2.88872 2.89241 2.89753 Alpha virt. eigenvalues -- 2.90087 2.92481 2.93076 2.93674 2.93721 Alpha virt. eigenvalues -- 2.94823 2.95329 2.95812 2.97207 2.98533 Alpha virt. eigenvalues -- 2.99040 3.00990 3.01687 3.02375 3.03765 Alpha virt. eigenvalues -- 3.06063 3.06691 3.08042 3.08249 3.09439 Alpha virt. eigenvalues -- 3.11076 3.11314 3.12396 3.12812 3.13581 Alpha virt. eigenvalues -- 3.14095 3.14377 3.15295 3.16521 3.17027 Alpha virt. eigenvalues -- 3.17764 3.18283 3.20010 3.21444 3.22486 Alpha virt. eigenvalues -- 3.22857 3.23001 3.23720 3.25848 3.26110 Alpha virt. eigenvalues -- 3.27111 3.28723 3.29234 3.30197 3.30917 Alpha virt. eigenvalues -- 3.31514 3.32417 3.32936 3.33978 3.34051 Alpha virt. eigenvalues -- 3.35118 3.35496 3.36704 3.37222 3.37935 Alpha virt. eigenvalues -- 3.38715 3.39048 3.39306 3.39805 3.41035 Alpha virt. eigenvalues -- 3.41498 3.41861 3.42159 3.42672 3.43525 Alpha virt. eigenvalues -- 3.44060 3.44623 3.45250 3.45421 3.45840 Alpha virt. eigenvalues -- 3.46478 3.47447 3.47955 3.48317 3.48766 Alpha virt. eigenvalues -- 3.48976 3.49397 3.49722 3.50864 3.51274 Alpha virt. eigenvalues -- 3.52272 3.53858 3.54804 3.55085 3.55607 Alpha virt. eigenvalues -- 3.56752 3.57165 3.57701 3.58294 3.59029 Alpha virt. eigenvalues -- 3.59388 3.59519 3.60336 3.60361 3.61755 Alpha virt. eigenvalues -- 3.61828 3.62744 3.62969 3.63751 3.64842 Alpha virt. eigenvalues -- 3.65202 3.65735 3.65838 3.65986 3.66335 Alpha virt. eigenvalues -- 3.66850 3.67679 3.68222 3.68702 3.69474 Alpha virt. eigenvalues -- 3.70066 3.70577 3.70955 3.72078 3.72934 Alpha virt. eigenvalues -- 3.73748 3.74031 3.74536 3.75745 3.76382 Alpha virt. eigenvalues -- 3.76710 3.77568 3.78202 3.78746 3.79670 Alpha virt. eigenvalues -- 3.81704 3.82203 3.82938 3.83076 3.83668 Alpha virt. eigenvalues -- 3.83935 3.85383 3.85944 3.87087 3.87690 Alpha virt. eigenvalues -- 3.88966 3.89417 3.90416 3.90931 3.91716 Alpha virt. eigenvalues -- 3.93082 3.94771 3.96071 3.96948 3.97045 Alpha virt. eigenvalues -- 3.97748 3.99281 4.00016 4.00976 4.02682 Alpha virt. eigenvalues -- 4.03553 4.04797 4.05532 4.05782 4.06182 Alpha virt. eigenvalues -- 4.06959 4.07643 4.08749 4.09954 4.11647 Alpha virt. eigenvalues -- 4.12443 4.13596 4.14761 4.15508 4.16401 Alpha virt. eigenvalues -- 4.17605 4.18780 4.20424 4.21243 4.23031 Alpha virt. eigenvalues -- 4.23934 4.25539 4.26089 4.28807 4.30792 Alpha virt. eigenvalues -- 4.37417 4.38403 4.39531 4.42618 4.49696 Alpha virt. eigenvalues -- 4.50730 4.52166 4.54385 4.55634 4.56562 Alpha virt. eigenvalues -- 4.62820 4.66995 4.67980 4.75437 4.79251 Alpha virt. eigenvalues -- 4.79811 4.80764 4.81369 4.82612 4.85294 Alpha virt. eigenvalues -- 4.85997 4.94313 5.00152 5.01769 5.01885 Alpha virt. eigenvalues -- 5.03051 5.05185 5.07056 5.07262 5.09709 Alpha virt. eigenvalues -- 5.10748 5.12802 5.13091 5.17687 5.18351 Alpha virt. eigenvalues -- 5.22251 5.24908 5.25203 5.27536 5.28038 Alpha virt. eigenvalues -- 5.31771 5.33918 5.38914 5.40521 5.45000 Alpha virt. eigenvalues -- 5.52790 5.53527 5.56531 5.63956 5.65883 Alpha virt. eigenvalues -- 5.73520 5.76568 5.91232 5.94722 6.33927 Alpha virt. eigenvalues -- 6.44004 6.48903 6.61192 6.73635 6.84379 Alpha virt. eigenvalues -- 6.99366 7.09264 7.18834 7.25393 7.49280 Alpha virt. eigenvalues -- 8.15892 8.25331 8.26842 8.27439 8.28799 Alpha virt. eigenvalues -- 8.30250 8.32245 8.32913 8.34796 8.38043 Alpha virt. eigenvalues -- 8.39333 8.42325 8.42664 8.42994 8.43367 Alpha virt. eigenvalues -- 8.47943 8.48801 8.49745 8.51098 8.51528 Alpha virt. eigenvalues -- 8.52706 8.53371 8.53661 8.54558 8.56178 Alpha virt. eigenvalues -- 8.56475 8.56626 8.58655 8.58761 8.60425 Alpha virt. eigenvalues -- 8.61815 8.65888 8.66722 8.70017 8.71253 Alpha virt. eigenvalues -- 8.71573 8.72854 8.75065 8.75285 8.76906 Alpha virt. eigenvalues -- 8.77265 8.78091 8.79025 8.79494 8.80625 Alpha virt. eigenvalues -- 8.82237 8.83594 8.88435 8.89112 8.93151 Alpha virt. eigenvalues -- 8.94459 8.97288 9.06778 9.16071 9.17483 Alpha virt. eigenvalues -- 9.19104 9.25261 9.26103 9.50721 9.55603 Alpha virt. eigenvalues -- 9.75371 9.78034 17.35302 17.77294 17.85842 Alpha virt. eigenvalues -- 23.71357 23.72739 23.87019 23.92074 23.97379 Alpha virt. eigenvalues -- 24.00179 24.01256 24.01974 24.03473 24.05100 Alpha virt. eigenvalues -- 24.06563 24.06775 24.08562 24.10880 24.14563 Alpha virt. eigenvalues -- 24.16024 24.17341 24.18338 24.20756 24.24046 Alpha virt. eigenvalues -- 24.24676 24.28071 35.60003 35.62291 35.72345 Alpha virt. eigenvalues -- 35.77071 35.86676 50.16109 66.84854 66.90326 Alpha virt. eigenvalues -- 189.38153 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 18.583968 -0.006333 0.000018 -0.005961 -0.051607 -0.079331 2 F -0.006333 9.259447 -0.001293 -0.003190 -0.007368 0.000329 3 F 0.000018 -0.001293 9.378086 0.000013 0.000025 -0.000001 4 O -0.005961 -0.003190 0.000013 8.417646 -0.038576 0.004381 5 N -0.051607 -0.007368 0.000025 -0.038576 6.692890 0.004061 6 N -0.079331 0.000329 -0.000001 0.004381 0.004061 7.147083 7 N -0.013378 0.001906 -0.000018 0.040917 0.128633 0.001209 8 N -0.000797 0.000933 0.000095 -0.002279 0.046227 -0.000110 9 N 0.000053 -0.000000 0.000000 -0.000000 -0.000000 0.000011 10 C -0.469929 -0.113315 -0.000332 0.388633 -0.072255 -0.137922 11 C 0.405010 -0.088838 0.000678 -0.185783 -0.151669 -0.260717 12 C 0.765736 0.048360 0.002024 -0.093849 -0.731247 0.123084 13 C -0.175286 -0.046913 0.005345 -0.048110 0.165117 0.011293 14 C -0.016875 0.010425 -0.000563 0.082068 -0.015811 0.019992 15 C -1.683195 0.019333 0.000058 0.029548 -0.053080 0.244698 16 C -0.113293 0.273352 -0.026908 0.037969 0.171696 0.009368 17 C -0.049737 0.007682 -0.078216 -0.139682 0.211048 0.006631 18 C 2.178053 0.003218 -0.000001 -0.073187 -0.034535 0.049673 19 C -0.019427 -0.055541 -0.146164 0.018107 0.030962 0.001651 20 C 0.008591 -0.002271 -0.126228 0.046689 -0.042875 0.000712 21 C 0.009197 -0.016095 -0.001096 -0.020195 0.379982 0.008988 22 C -2.378944 -0.004052 -0.000001 0.014565 0.015540 0.044413 23 C -0.011018 0.046782 0.363897 0.012907 0.062467 -0.000393 24 C 0.311648 0.000161 -0.000000 -0.017727 0.000332 -0.180517 25 C -0.000865 -0.002934 -0.000024 0.026437 -0.136273 0.000026 26 C -0.260504 0.000015 -0.000000 -0.002797 -0.000632 0.039045 27 C 0.194938 -0.000006 -0.000000 0.004203 0.002041 0.107914 28 C 0.020309 0.000002 0.000000 -0.000500 -0.000070 0.007067 29 C -0.027570 -0.000007 -0.000000 0.007246 0.000696 0.024758 30 C -0.045271 0.000000 -0.000000 0.000577 0.000201 0.029004 31 C -0.013326 0.000000 -0.000000 0.000112 0.000022 0.003043 32 H -0.188468 0.024312 -0.000025 -0.012025 -0.020866 0.013560 33 H -0.054861 0.002537 0.000016 0.029100 0.029975 -0.031122 34 H -0.070284 -0.026904 -0.000323 0.008421 0.081250 0.006404 35 H 0.003097 -0.000583 0.000058 -0.015205 -0.000720 -0.011746 36 H -0.007489 0.001790 -0.000936 0.006964 0.008989 0.004850 37 H 0.007101 -0.000925 -0.000002 0.004041 -0.001474 0.009248 38 H 0.004006 0.000106 0.000103 0.104553 -0.001600 -0.001555 39 H -0.002936 -0.001173 -0.005099 0.023916 -0.003510 0.002881 40 H 0.001793 -0.017437 -0.013029 0.000134 -0.003147 -0.000055 41 H 0.000221 0.000652 -0.011684 -0.000426 -0.002202 -0.000017 42 H 0.000886 0.007482 0.000020 -0.000395 -0.044430 0.000357 43 H -0.202275 -0.000098 -0.000000 -0.000296 -0.000331 0.004985 44 H -0.000064 -0.000065 -0.000021 0.001220 0.026673 -0.000108 45 H 0.009434 0.000002 -0.000000 0.000170 -0.000024 0.007822 46 H -0.008529 -0.000008 -0.000000 0.004976 -0.000677 0.008520 47 H 0.000284 -0.000000 0.000000 -0.000006 0.000002 -0.000411 48 H 0.001299 0.000000 0.000000 -0.000127 0.000009 -0.000781 7 8 9 10 11 12 1 S -0.013378 -0.000797 0.000053 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-0.170978 -1.603831 18 C -0.023022 -0.000736 -0.001748 -0.749516 0.571146 0.547268 19 C 0.002066 -0.000004 0.000000 -0.915513 0.198330 0.048817 20 C -0.005818 0.005734 0.000000 -0.076276 0.408666 0.310609 21 C -0.097838 0.140093 -0.000000 -0.173887 -0.048866 -0.324890 22 C 0.017797 0.000248 0.000082 0.413068 -0.495684 -0.471351 23 C 0.043481 -0.001549 -0.000000 -0.527061 -0.210850 -0.379470 24 C -0.005547 -0.000049 0.029392 -0.073417 0.078240 0.015460 25 C 0.417404 0.257447 -0.000000 0.037227 -0.000508 -0.174609 26 C -0.000030 -0.000016 0.003709 -0.029530 -0.016561 0.015140 27 C 0.001168 -0.000029 -0.008753 0.029015 -0.024036 0.025189 28 C -0.000387 -0.000004 -0.029441 -0.007212 0.000359 0.006090 29 C 0.002848 0.000010 -0.011094 0.065350 -0.030111 -0.036111 30 C 0.000420 -0.000000 0.507799 0.014982 -0.015454 -0.004433 31 C 0.000073 0.000000 -0.155863 0.003424 -0.005102 -0.001402 32 H 0.007829 0.000698 0.000000 -0.550474 0.375944 0.139023 33 H 0.018975 0.010852 -0.000001 0.208376 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0.001299 2 F -0.000098 -0.000065 0.000002 -0.000008 -0.000000 0.000000 3 F -0.000000 -0.000021 -0.000000 -0.000000 0.000000 0.000000 4 O -0.000296 0.001220 0.000170 0.004976 -0.000006 -0.000127 5 N -0.000331 0.026673 -0.000024 -0.000677 0.000002 0.000009 6 N 0.004985 -0.000108 0.007822 0.008520 -0.000411 -0.000781 7 N 0.000022 -0.043982 0.000047 -0.001014 -0.000004 -0.000013 8 N -0.000007 -0.020730 -0.000000 -0.000036 -0.000000 0.000001 9 N -0.000012 -0.000000 -0.000048 -0.000340 -0.000250 0.000310 10 C 0.010323 0.013113 -0.002903 0.031449 0.000079 -0.002239 11 C -0.005960 0.000784 -0.002715 -0.012317 0.000176 0.000683 12 C -0.014204 -0.010522 0.004018 -0.011686 -0.000149 0.000847 13 C 0.005940 0.003147 -0.000608 0.009408 0.000021 -0.000430 14 C -0.008306 0.000429 0.000443 0.003055 0.000029 0.000353 15 C -0.008109 0.000569 -0.003556 -0.021455 0.001133 0.004316 16 C 0.002209 0.001410 -0.000085 -0.000294 0.000005 -0.000003 17 C 0.000349 0.001214 -0.000106 -0.002074 -0.000002 -0.000004 18 C -0.182375 -0.000517 0.008461 -0.026388 -0.002630 -0.000683 19 C -0.000004 0.001367 0.000010 -0.000277 0.000000 0.000007 20 C 0.000010 -0.001380 -0.000009 -0.001231 -0.000000 0.000029 21 C -0.000527 -0.024756 0.000081 -0.000423 -0.000003 0.000012 22 C 0.581038 0.000001 -0.034336 0.008634 0.009635 -0.000615 23 C 0.000046 -0.000655 -0.000001 -0.000039 0.000000 -0.000002 24 C -0.066095 0.000053 -0.079809 -0.137618 0.035681 0.038404 25 C 0.000068 0.422209 0.000008 0.000181 0.000000 -0.000014 26 C 0.093992 -0.000049 0.401399 -0.005250 -0.004564 -0.000667 27 C -0.021417 -0.000107 0.010867 0.414322 -0.007809 -0.018392 28 C -0.037201 0.000008 0.062875 -0.018389 0.372228 0.021092 29 C 0.016237 0.000051 -0.023719 0.129354 0.018989 0.377109 30 C 0.012642 0.000003 -0.005794 0.003640 -0.011293 -0.010955 31 C 0.001704 0.000000 0.018831 0.018479 -0.085458 -0.083319 32 H 0.010359 -0.000034 -0.000739 -0.001657 0.000021 0.000017 33 H -0.004696 -0.003062 -0.000232 -0.001051 -0.000008 -0.000107 34 H 0.004304 0.002599 -0.000498 0.000160 0.000018 0.000004 35 H -0.000249 -0.000042 0.000092 -0.004547 -0.000011 0.000182 36 H -0.000195 -0.000008 -0.000011 0.000057 0.000000 -0.000008 37 H -0.001240 0.000023 0.000492 0.001452 -0.000014 -0.000015 38 H -0.000213 -0.004420 0.000095 -0.004995 -0.000012 0.000209 39 H 0.000043 -0.000484 -0.000002 0.000630 0.000000 -0.000027 40 H -0.000004 -0.000010 0.000000 0.000001 0.000000 0.000000 41 H 0.000002 0.000123 -0.000000 -0.000019 0.000000 0.000001 42 H -0.000113 0.000808 0.000013 -0.000027 -0.000001 0.000000 43 H 0.831107 0.000003 -0.043848 -0.000408 0.002222 -0.000360 44 H 0.000003 0.619736 -0.000001 0.000076 0.000000 -0.000003 45 H -0.043848 -0.000001 0.681600 -0.000946 -0.012692 0.001818 46 H -0.000408 0.000076 -0.000946 0.672455 0.001742 -0.014405 47 H 0.002222 0.000000 -0.012692 0.001742 0.610434 -0.000596 48 H -0.000360 -0.000003 0.001818 -0.014405 -0.000596 0.607875 Mulliken charges: 1 1 S -0.548091 2 F -0.313482 3 F -0.338470 4 O -0.655195 5 N 0.356142 6 N -0.242272 7 N -0.492528 8 N -0.445429 9 N -0.308554 10 C 0.401967 11 C 0.123331 12 C -0.292613 13 C 0.253526 14 C -0.350783 15 C 0.999496 16 C 0.159039 17 C 0.017942 18 C -0.040295 19 C 0.032756 20 C -0.254340 21 C 0.353939 22 C 0.544870 23 C -0.240034 24 C 0.820891 25 C 0.261448 26 C -0.181399 27 C -0.070123 28 C -0.403649 29 C -0.468955 30 C 0.790831 31 C -0.678370 32 H 0.045496 33 H 0.126272 34 H 0.068684 35 H 0.039473 36 H 0.027723 37 H 0.048647 38 H 0.493550 39 H 0.041818 40 H 0.068131 41 H 0.063686 42 H 0.024575 43 H 0.020938 44 H 0.015398 45 H 0.004103 46 H -0.032489 47 H 0.073214 48 H 0.079184 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.548091 2 F -0.313482 3 F -0.338470 4 O -0.161644 5 N 0.356142 6 N -0.242272 7 N -0.492528 8 N -0.445429 9 N -0.308554 10 C 0.401967 11 C 0.168827 12 C -0.097657 13 C 0.253526 14 C -0.234940 15 C 0.999496 16 C 0.159039 17 C 0.059760 18 C -0.040295 19 C 0.100887 20 C -0.190654 21 C 0.378514 22 C 0.565808 23 C -0.240034 24 C 0.820891 25 C 0.276846 26 C -0.177296 27 C -0.102612 28 C -0.330435 29 C -0.389771 30 C 0.790831 31 C -0.678370 Electronic spatial extent (au): = 17610.4887 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.6360 Y= -3.9400 Z= 5.9535 Tot= 9.0957 Quadrupole moment (field-independent basis, Debye-Ang): XX= -268.1744 YY= -196.4069 ZZ= -170.5398 XY= -6.4475 XZ= 27.8756 YZ= -6.4430 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.4674 YY= 15.3001 ZZ= 41.1673 XY= -6.4475 XZ= 27.8756 YZ= -6.4430 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -665.9170 YYY= -2.7583 ZZZ= -31.4210 XYY= 16.1156 XXY= -156.0747 XXZ= 254.9538 XZZ= -29.7681 YZZ= 13.5760 YYZ= -36.2035 XYZ= 29.5802 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -27613.6549 YYYY= -3243.0709 ZZZZ= -2007.9646 XXXY= -900.4373 XXXZ= 1785.9833 YYYX= 381.1424 YYYZ= 19.0312 ZZZX= 54.1462 ZZZY= 145.5387 XXYY= -4121.1076 XXZZ= -3566.3045 YYZZ= -860.0444 XXYZ= 99.8504 YYXZ= 73.2493 ZZXY= -67.2837 N-N= 3.075192540363D+03 E-N=-1.035840263487D+04 KE= 1.789434417668D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RB3LYP TD-FC\6-311++G(2d,3p)\C22 H17F2N5O1S1\JACOL\30-Jun-2023\0\\# B3LYP/6-311++G(2d,3p) TD=(NStates=1 0) nosymm scrf=(cpcm, solvent=dmso)\\Ravuconazole_Conformer3D_COMPOUND _CID_467825_B3LYP_opt_dmso_UV\\0,1\S,0,0.764388,-1.779439,2.571814\F,0 ,-3.577807,-1.1402,1.742697\F,0,-7.04939,-1.128024,-1.421137\O,0,-0.88 2506,0.274765,-1.279518\N,0,-2.122595,2.064599,0.712723\N,0,1.551615,- 1.020555,0.240181\N,0,-1.799608,2.771091,-0.407045\N,0,-3.447863,3.818 557,0.735156\N,0,8.668359,0.996697,-1.656962\C,0,-1.573773,-0.217353,- 0.145963\C,0,-0.893148,-1.575372,0.259528\C,0,-1.443531,0.80964,1.0149 88\C,0,-3.058534,-0.466846,-0.48155\C,0,-0.817721,-2.546394,-0.933246\ C,0,0.479934,-1.401384,0.869941\C,0,-3.987575,-0.911353,0.464644\C,0,- 3.547675,-0.258873,-1.77734\C,0,2.666124,-0.99217,1.062171\C,0,-5.3270 18,-1.141142,0.183692\C,0,-4.884569,-0.475341,-2.111665\C,0,-3.105485, 2.705694,1.374045\C,0,2.426391,-1.373051,2.361354\C,0,-5.751935,-0.913 074,-1.119508\C,0,3.961224,-0.57164,0.497038\C,0,-2.625625,3.807886,-0 .346921\C,0,5.140516,-0.575976,1.26506\C,0,4.033291,-0.152229,-0.84377 8\C,0,6.350558,-0.174282,0.717572\C,0,5.238589,0.251436,-1.402763\C,0, 6.40877,0.243746,-0.624365\C,0,7.654734,0.658807,-1.193862\H,0,-1.5326 ,-2.01724,1.027992\H,0,-0.385134,1.023936,1.17586\H,0,-1.874894,0.4213 68,1.936492\H,0,-0.168853,-2.144765,-1.712544\H,0,-1.810796,-2.717768, -1.355444\H,0,-0.414506,-3.508058,-0.604936\H,0,-1.073013,1.232081,-1. 346817\H,0,-2.850952,0.074857,-2.536437\H,0,-6.007258,-1.483916,0.9535 42\H,0,-5.250436,-0.310834,-3.118513\H,0,-3.52734,2.336515,2.297993\H, 0,3.115915,-1.435731,3.190016\H,0,-2.627045,4.57691,-1.106914\H,0,5.11 9643,-0.898305,2.300179\H,0,3.128904,-0.146549,-1.43976\H,0,7.251682,- 0.183181,1.320669\H,0,5.280144,0.573273,-2.437578\\Version=ES64L-G16Re vA.03\HF=-1795.8701545\RMSD=4.961e-09\PG=C01 [X(C22H17F2N5O1S1)]\\@ FESTINA LENTE! - IMPERATOR AUGUSTUS Job cpu time: 1 days 6 hours 11 minutes 29.3 seconds. Elapsed time: 0 days 7 hours 33 minutes 19.1 seconds. File lengths (MBytes): RWF= 5042 Int= 0 D2E= 0 Chk= 387 Scr= 1 Normal termination of Gaussian 16 at Fri Jun 30 20:53:04 2023.