Entering Gaussian System, Link 0=g09 Input=Isavuconazole_GALJUC_2113413_opt_n-octanol_UV.com Output=Isavuconazole_GALJUC_2113413_opt_n-octanol_UV.log Initial command: /opt/g09_D01/g09/l1.exe "/tmp/Gau-3071.inp" -scrdir="/tmp/" Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = /opt/g09_D01/g09/l1.exe PID= 3073. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 5-Feb-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=1/1; 2/12=2,15=1,17=6,18=5,40=1/2; 3/5=4,6=6,7=1512,11=9,16=1,25=1,30=1,70=2101,72=25,74=-5/1,2,8,3; 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 -2.97791 7.97772 6.70619 F -1.9957 10.82249 2.78552 F 2.38372 9.34504 -0.08743 O 1.10432 8.42803 4.46518 N 1.12165 11.24265 5.07916 N 2.15846 10.96768 5.91816 N 2.67189 12.71804 4.56613 N -0.48994 7.36955 6.50422 N 3.75778 4.1681 12.01043 C 3.05623 11.87735 5.56872 C 1.45082 12.28534 4.28561 C -0.09652 10.44903 5.10806 C -0.04285 9.19961 4.17057 C -1.34651 8.33778 4.37828 C -1.36997 7.10516 3.45038 C -1.47067 7.88851 5.81547 C -2.1907 7.26833 8.06966 C -0.86994 7.0172 7.79007 C 2.97515 4.65268 11.29765 C 0.11868 6.41653 8.70319 C -0.12568 6.32779 10.08571 C 0.80364 5.74885 10.93843 C 2.01174 5.24819 10.42135 C 2.27102 5.3379 9.04327 C 1.33205 5.91623 8.19883 C 0.07748 9.64801 2.71065 C 1.19122 9.28635 1.94416 C 1.29433 9.71148 0.6257 C 0.32474 10.49548 0.01413 C -0.79091 10.86399 0.76519 C -0.89131 10.43871 2.08264 H 4.01842 11.94065 6.05857 H 0.78121 12.69182 3.54135 H 0.93421 7.98843 5.32234 H -2.20556 8.97046 4.14304 H -2.74136 7.06253 8.9754 H -1.04227 6.72837 10.50459 H 0.60504 5.68875 12.00267 H 3.20198 4.95258 8.64226 H 1.53088 5.97709 7.13566 H 1.96924 8.67579 2.38231 H 0.44142 10.80674 -1.0174 H -1.58132 11.47424 0.34339 H -0.93429 11.09135 4.83476 H -0.22887 10.1249 6.14046 H -0.48946 6.48251 3.62299 H -2.26401 6.50573 3.64043 H -1.38095 7.41126 2.40189 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977909 7.977719 6.706186 2 9 0 -1.995700 10.822491 2.785517 3 9 0 2.383723 9.345037 -0.087428 4 8 0 1.104316 8.428033 4.465182 5 7 0 1.121645 11.242654 5.079157 6 7 0 2.158458 10.967677 5.918155 7 7 0 2.671890 12.718040 4.566132 8 7 0 -0.489941 7.369554 6.504216 9 7 0 3.757778 4.168097 12.010429 10 6 0 3.056226 11.877351 5.568717 11 6 0 1.450819 12.285345 4.285613 12 6 0 -0.096524 10.449032 5.108063 13 6 0 -0.042846 9.199615 4.170571 14 6 0 -1.346505 8.337783 4.378282 15 6 0 -1.369972 7.105162 3.450379 16 6 0 -1.470669 7.888505 5.815472 17 6 0 -2.190703 7.268334 8.069658 18 6 0 -0.869935 7.017205 7.790072 19 6 0 2.975154 4.652675 11.297653 20 6 0 0.118683 6.416532 8.703186 21 6 0 -0.125676 6.327792 10.085711 22 6 0 0.803641 5.748853 10.938425 23 6 0 2.011739 5.248191 10.421350 24 6 0 2.271023 5.337895 9.043267 25 6 0 1.332049 5.916230 8.198830 26 6 0 0.077480 9.648011 2.710651 27 6 0 1.191219 9.286350 1.944162 28 6 0 1.294333 9.711483 0.625698 29 6 0 0.324744 10.495478 0.014128 30 6 0 -0.790912 10.863991 0.765187 31 6 0 -0.891310 10.438708 2.082644 32 1 0 4.018418 11.940648 6.058567 33 1 0 0.781207 12.691815 3.541347 34 1 0 0.934212 7.988425 5.322337 35 1 0 -2.205556 8.970463 4.143042 36 1 0 -2.741356 7.062533 8.975395 37 1 0 -1.042272 6.728372 10.504592 38 1 0 0.605044 5.688748 12.002669 39 1 0 3.201976 4.952579 8.642257 40 1 0 1.530883 5.977087 7.135659 41 1 0 1.969240 8.675791 2.382305 42 1 0 0.441421 10.806741 -1.017398 43 1 0 -1.581319 11.474245 0.343392 44 1 0 -0.934288 11.091348 4.834759 45 1 0 -0.228872 10.124897 6.140462 46 1 0 -0.489463 6.482505 3.622991 47 1 0 -2.264013 6.505733 3.640426 48 1 0 -1.380946 7.411258 2.401887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.942581 0.000000 3 F 8.761840 5.442061 0.000000 4 O 4.678615 4.262019 4.817057 0.000000 5 N 5.487565 3.892963 5.646892 2.880860 0.000000 6 N 5.995257 5.204952 6.225009 3.110006 1.361804 7 N 7.679238 5.343229 5.754634 4.568549 2.200731 8 N 2.569171 5.293279 7.457228 2.796371 4.430452 9 N 9.381775 12.746861 13.230528 9.061935 10.248955 10 C 7.274046 5.863522 6.233526 4.114066 2.094066 11 C 6.635394 4.033451 5.351561 3.877005 1.351026 12 C 4.118709 3.023336 5.862044 2.437160 1.454169 13 C 4.066567 2.892359 4.903054 1.413547 2.521027 14 C 2.865355 3.021941 5.905229 2.454021 3.875728 15 C 3.734581 3.827808 5.623464 2.983608 5.097049 16 C 1.753027 4.250242 7.198753 2.957181 4.302623 17 C 1.726840 6.371201 9.579985 5.019392 5.975782 18 C 2.557528 6.386949 8.835163 4.116187 5.400914 19 C 8.220489 11.628950 12.328346 8.027205 9.248406 20 C 4.001774 7.674757 9.538419 4.793567 6.118086 21 C 4.720030 8.774517 10.903835 6.124887 7.125817 22 C 6.097525 10.002401 11.704642 7.012224 8.038283 23 C 6.793332 10.268317 11.285253 6.812543 8.078668 24 C 6.323125 9.351211 9.971935 5.645265 7.204264 25 C 5.005343 8.028030 9.029109 4.505679 6.176360 26 C 5.299960 2.383922 3.638653 2.370890 3.040228 27 C 6.463050 3.636490 2.356452 2.664545 3.695965 28 C 7.630880 4.089434 1.352628 4.052775 4.712494 29 C 7.875930 3.629324 2.360767 4.969300 5.181490 30 C 6.957657 2.352652 3.621116 4.818272 4.734089 31 C 5.638041 1.364184 4.078133 3.701598 3.698298 32 H 8.066772 6.937777 6.868965 4.834184 3.136516 33 H 6.809542 3.431744 5.190086 4.374667 2.140286 34 H 4.149680 4.801226 5.762555 0.978215 3.268681 35 H 2.855132 2.305845 6.252892 3.369459 4.136355 36 H 2.458217 7.280651 10.658847 6.082418 6.897598 37 H 4.442460 8.789480 11.435701 6.631075 7.382183 38 H 6.791883 10.866236 12.755493 8.035339 8.890881 39 H 7.147784 9.786373 9.806662 5.824681 7.522533 40 H 4.951382 7.405300 8.015199 3.649732 5.667704 41 H 6.607385 4.526770 2.592155 2.268888 3.818405 42 H 8.907802 4.516854 2.602683 6.013016 6.149854 43 H 7.393328 2.561341 4.521138 5.786294 5.457758 44 H 4.168130 2.323418 6.187627 3.374276 2.075930 45 H 3.533783 3.855383 6.798562 2.731904 2.049304 46 H 4.234870 4.669646 5.496953 2.652263 5.232123 47 H 3.474950 4.408771 6.599999 3.964984 5.997587 48 H 4.625814 3.487349 4.910084 3.386376 5.301918 6 7 8 9 10 6 N 0.000000 7 N 2.270539 0.000000 8 N 4.505993 6.508429 0.000000 9 N 9.268652 11.388513 7.655771 0.000000 10 C 1.324991 1.363689 5.811256 10.070771 0.000000 11 C 2.214090 1.325492 5.731819 11.440479 2.095268 12 C 2.451568 3.620249 3.403998 10.096952 3.491723 13 C 3.320517 4.461566 2.999153 10.061028 4.327740 14 C 4.644601 5.947221 2.488125 10.084129 5.773190 15 C 5.784355 7.006137 3.189087 10.401665 6.844879 16 C 4.760505 6.484293 1.305950 8.919394 6.038589 17 C 6.101582 8.100543 2.313751 7.779818 7.418087 18 C 5.318032 7.445659 1.386352 6.880738 6.631001 19 C 8.335781 10.509779 6.508867 1.164202 9.220804 20 C 5.712268 7.958837 2.472679 5.407063 6.947992 21 C 6.641861 8.895358 3.747674 4.842524 7.831050 22 C 7.367141 9.626320 4.895124 3.517799 8.453780 23 C 7.280990 9.514096 5.109063 2.596233 8.281592 24 C 6.439988 8.641295 4.265834 3.518937 7.446712 25 C 5.603708 7.826640 2.881582 4.844421 6.739825 26 C 4.044758 4.427059 4.461442 11.404382 4.691634 27 C 4.422107 4.565480 5.224414 11.580737 4.830004 28 C 5.507707 5.144324 6.574590 12.899992 5.677032 29 C 6.200243 5.582976 7.249576 13.990451 6.342241 30 C 5.938233 5.465865 6.725929 13.855722 6.237088 31 C 4.928695 4.905044 5.397324 12.629153 5.459436 32 H 2.103768 2.155189 6.435744 9.793117 1.081560 33 H 3.243253 2.150710 6.222610 12.378978 3.154250 34 H 3.275625 5.095157 1.951423 8.203536 4.437048 35 H 5.117080 6.165454 3.328872 10.978153 6.178098 36 H 6.971732 8.984965 3.357061 7.734852 8.270422 37 H 7.017962 9.216096 4.088911 5.644735 8.226332 38 H 8.203749 10.439582 5.852955 3.500310 9.257583 39 H 6.685138 8.786249 4.903391 3.502700 7.577622 40 H 5.175148 7.303753 2.534051 5.656402 6.292463 41 H 4.217912 4.647859 4.974332 10.780489 4.645939 42 H 7.146748 6.309030 8.322041 14.993135 7.166612 43 H 6.732052 6.121139 7.483004 14.765010 6.998095 44 H 3.279347 3.965200 4.103204 11.019852 4.132880 45 H 2.541465 4.197300 2.791485 9.264629 3.766943 46 H 5.691751 7.054471 3.014683 9.682182 6.742561 47 H 6.682458 7.988293 3.477760 10.572770 7.802405 48 H 6.126960 7.019357 4.198182 11.368758 7.047219 11 12 13 14 15 11 C 0.000000 12 C 2.538255 0.000000 13 C 3.430160 1.562951 0.000000 14 C 4.839096 2.559767 1.576523 0.000000 15 C 5.957245 3.943482 2.581990 1.543020 0.000000 16 C 5.496159 2.990819 2.542319 1.510888 2.493478 17 C 7.262925 4.824259 4.852424 3.934800 4.694461 18 C 6.739468 4.423661 4.306713 3.689357 4.369292 19 C 10.476161 9.019090 8.976541 8.951785 9.299168 20 C 7.465421 5.406688 5.321301 4.954067 5.502934 21 C 8.462796 6.462387 6.575949 6.172944 6.795602 22 C 9.349036 7.542884 7.643831 7.373002 7.914228 23 C 9.353258 7.728165 7.675110 7.572454 7.967355 24 C 8.460205 6.871305 6.634006 6.621776 6.903657 25 C 7.476162 5.669211 5.375670 5.256915 5.591267 26 C 3.364832 2.533672 1.531961 2.554491 3.018012 27 C 3.813628 3.608377 2.547025 3.642082 3.685915 28 C 4.477078 4.750795 3.823111 4.789881 4.676564 29 C 4.766262 5.111536 4.369256 5.147287 5.116065 30 C 4.408969 4.417571 3.863469 4.443520 4.655573 31 C 3.707925 3.128091 2.571902 3.145003 3.634879 32 H 3.139227 4.478965 5.250872 6.677304 7.695409 33 H 1.080523 2.873167 3.642862 4.917846 5.987198 34 H 4.450303 2.676363 1.936024 2.492982 3.097361 35 H 4.937393 2.750536 2.174990 1.092516 2.158085 36 H 8.175950 5.780983 5.910618 4.970445 5.692830 37 H 8.704663 6.622709 6.872097 6.341485 7.071865 38 H 10.187413 8.407621 8.607422 8.304048 8.890927 39 H 8.707259 7.319947 6.968656 7.094348 7.245131 40 H 6.922665 5.172803 4.653284 4.631995 4.823775 41 H 4.113420 3.852469 2.742403 3.884886 3.841614 42 H 5.597060 6.159433 5.452742 6.197241 6.078146 43 H 5.039132 5.094877 4.710429 5.115943 5.365345 44 H 2.723220 1.090465 2.194190 2.821421 4.242170 45 H 3.305959 1.090150 2.184313 2.747391 4.202077 46 H 6.154406 4.253607 2.807490 2.178771 1.092151 47 H 6.900736 4.733030 3.531520 2.177765 1.093043 48 H 5.943403 4.266286 2.849031 2.183065 1.092314 16 17 18 19 20 16 C 0.000000 17 C 2.446307 0.000000 18 C 2.240333 1.373194 0.000000 19 C 7.764679 6.629306 5.716541 0.000000 20 C 3.609936 2.541690 1.473754 4.242862 0.000000 21 C 4.741284 3.035362 2.509815 3.726925 1.406756 22 C 5.999604 4.416417 3.784402 2.458886 2.431307 23 C 6.349215 5.222255 4.284516 1.432032 2.810831 24 C 5.560983 4.957974 3.775738 2.459183 2.431395 25 C 4.174385 3.775533 2.495589 3.728146 1.406035 26 C 3.890057 6.287008 5.798211 10.348261 6.808423 27 C 4.901700 7.282272 6.600912 10.589672 7.420956 28 C 6.156479 8.574788 7.954335 11.929263 8.802538 29 C 6.608737 9.035126 8.601799 12.980021 9.601041 30 C 5.900929 8.260960 8.009558 12.794395 9.144347 31 C 4.557762 6.898118 6.654463 11.547472 7.812142 32 H 6.827081 8.026717 7.150832 9.036093 7.260702 33 H 5.771861 7.664985 7.278677 11.384264 8.152466 34 H 2.456953 4.222724 3.207480 7.141224 3.816553 35 H 2.123138 4.279694 4.347405 9.832167 5.720102 36 H 3.504567 1.079783 2.215685 6.624106 2.944697 37 H 4.849462 2.745789 2.735278 4.590989 2.165669 38 H 6.886866 5.077388 4.656859 2.681029 3.413620 39 H 6.200321 5.896743 4.644282 2.681887 3.413732 40 H 3.795488 4.048441 2.697041 4.600237 2.155125 41 H 4.923355 7.185544 6.328962 9.832637 6.962927 42 H 7.672047 10.100643 9.677384 13.998315 10.670888 43 H 6.543198 8.817949 8.707716 13.685434 9.917491 44 H 3.392301 5.163195 5.033553 9.925182 6.158521 45 H 2.578590 3.966173 3.576300 8.173593 4.521097 46 H 2.783267 4.825411 4.218439 8.616977 5.116891 47 H 2.696716 4.495001 4.407337 9.461280 5.596136 48 H 3.447953 5.727108 5.426688 10.282025 6.553223 21 22 23 24 25 21 C 0.000000 22 C 1.387776 0.000000 23 C 2.418002 1.406247 0.000000 24 C 2.794772 2.431814 1.405129 0.000000 25 C 2.419642 2.795105 2.418233 1.388963 0.000000 26 C 8.090528 9.133839 9.085959 7.968109 6.754276 27 C 8.761969 9.672687 9.425640 8.194728 7.106224 28 C 10.146804 11.058732 10.788440 9.536124 8.470991 29 C 10.909137 11.920573 11.776682 10.578942 9.432578 30 C 10.387098 11.497913 11.516664 10.413443 9.178581 31 C 9.029668 10.163290 10.242225 9.190697 7.924889 32 H 8.055778 8.513879 8.237088 7.453735 6.934761 33 H 9.173436 10.145047 10.210592 9.304344 8.240396 34 H 5.154687 6.047576 5.888113 4.760010 3.567419 35 H 6.828245 8.100078 8.429593 7.566209 6.188086 36 H 2.935035 4.259841 5.289096 5.301219 4.302289 37 H 1.084469 2.134259 3.394827 3.879023 3.407861 38 H 2.148734 1.084283 2.161817 3.414183 3.879365 39 H 3.879180 3.414447 2.160838 1.084413 2.149855 40 H 3.401469 3.878402 3.399747 2.143675 1.083315 41 H 8.321312 9.117718 8.739365 7.456610 6.469401 42 H 11.985892 12.986729 12.814380 11.596236 10.471350 43 H 11.113850 12.276924 12.378976 11.321800 10.054211 44 H 7.135672 8.295625 8.604159 7.815867 6.575341 45 H 5.476645 6.575431 6.865027 6.131161 4.938242 46 H 6.474799 7.464981 7.348281 6.189492 4.957507 47 H 6.793073 7.952620 8.114456 7.149901 5.835942 48 H 7.860709 8.967078 8.972233 7.857712 6.572671 26 27 28 29 30 26 C 0.000000 27 C 1.399542 0.000000 28 C 2.414910 1.389143 0.000000 29 C 2.837354 2.436760 1.388801 0.000000 30 C 2.453068 2.794240 2.386625 1.394482 0.000000 31 C 1.399339 2.384121 2.725543 2.400160 1.388034 32 H 5.656476 5.653908 6.473475 7.229591 7.232477 33 H 3.232651 3.783689 4.200796 4.180135 3.676896 34 H 3.210782 3.628047 5.015679 5.902021 5.657963 35 H 2.779041 4.058687 5.016975 5.077009 4.122690 36 H 7.340133 8.357556 9.644748 10.074244 9.255422 37 H 8.397836 9.209381 10.580700 11.229856 10.584070 38 H 10.114133 10.698594 12.086893 12.919301 12.450415 39 H 8.184956 8.227344 9.515855 10.651141 10.627143 40 H 5.930325 6.165893 7.508746 8.519791 8.357959 41 H 2.152157 1.081697 2.147982 3.409383 3.875788 42 H 3.920900 3.412422 2.151003 1.083764 2.167840 43 H 3.419161 3.877669 3.384731 2.167827 1.084004 44 H 2.760205 4.016385 4.958525 5.017839 4.078439 45 H 3.476331 4.508742 5.736174 6.162450 5.454881 46 H 3.342786 3.674875 4.753103 5.458093 5.239784 47 H 4.027528 4.748449 5.659262 5.980783 5.425075 48 H 2.688011 3.215823 3.950063 4.257133 3.866302 31 32 33 34 35 31 C 0.000000 32 H 6.493783 0.000000 33 H 3.162534 4.168955 0.000000 34 H 4.453317 5.066994 5.031621 0.000000 35 H 2.851004 7.157450 4.809496 3.494750 0.000000 36 H 7.895014 8.831672 8.580568 5.264210 5.222922 37 H 9.204270 8.517367 9.347433 5.687705 6.844671 38 H 11.099914 9.277377 10.984896 7.072744 8.968994 39 H 9.480566 7.495008 9.579936 5.037954 8.101094 40 H 7.162824 6.550726 7.653017 2.773019 5.645975 41 H 3.373488 5.326662 4.345486 3.191793 4.540479 42 H 3.394390 8.009365 4.944807 6.955429 6.083465 43 H 2.138562 8.014849 4.158235 6.577897 4.593031 44 H 2.828767 5.171877 2.679054 3.654744 2.567635 45 H 4.123492 4.619863 3.790083 2.566438 3.038040 46 H 4.264469 7.486277 6.338517 2.680004 3.066816 47 H 4.447391 8.651858 6.895708 3.905873 2.516135 48 H 3.083361 7.939762 5.818725 3.771221 2.478452 36 37 38 39 40 36 H 0.000000 37 H 2.310193 0.000000 38 H 4.716998 2.457377 0.000000 39 H 6.315543 4.963403 4.310263 0.000000 40 H 4.776489 4.305260 4.962671 2.472247 0.000000 41 H 8.262031 8.878806 10.165376 7.387080 5.483569 42 H 11.135757 12.312217 13.990810 11.627588 9.538597 43 H 9.763215 11.227817 13.198140 11.588063 9.275745 44 H 6.053240 7.155014 9.106951 8.324074 6.125918 45 H 4.871088 5.589600 7.398669 6.691978 4.614269 46 H 5.835725 6.908146 8.488050 6.415639 4.083636 47 H 5.385144 6.975600 8.878404 7.570181 5.186266 48 H 6.721855 8.138480 9.954206 8.123453 5.739703 41 42 43 44 45 41 H 0.000000 42 H 4.293386 0.000000 43 H 4.959333 2.527605 0.000000 44 H 4.503323 6.018415 4.553860 0.000000 45 H 4.588611 7.221438 6.103759 1.771017 0.000000 46 H 3.520657 6.410832 6.071687 4.786197 4.435379 47 H 4.920615 6.892994 6.001884 4.921632 4.846682 48 H 3.580946 5.151877 4.559102 4.434121 4.761098 46 47 48 46 H 0.000000 47 H 1.774788 0.000000 48 H 1.774378 1.770243 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): 0.2270011 0.0712494 0.0648031 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 3103.1300520365 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: Karplus/York (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= 1.35D-06 NBF= 1066 NBsUse= 1059 1.00D-06 EigRej= 8.32D-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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 3693. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 3363 904. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 3693. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 1419 184. Error on total polarization charges = 0.02103 SCF Done: E(RB3LYP) = -1795.86921754 A.U. after 14 cycles NFock= 14 Conv=0.97D-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 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 0.11205429D+03 Would need an additional 485780300000 words for in-memory AO integral storage. NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 9.8629, EpsInf= 2.0435) Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 3693. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 3363 904. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 3693. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 1419 184. 40 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Iteration 1 Dimension 40 NMult 0 NNew 40 CISAX will form 40 AO SS matrices at one time. New state 3 was old state 6 New state 5 was old state 7 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 21 Iteration 2 Dimension 60 NMult 40 NNew 20 New state 4 was old state 5 New state 5 was old state 4 New state 7 was old state 9 New state 8 was old state 7 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 136 NMult 130 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 -1.8198 1.1188 -1.5708 7.0310 0.6961 2 -0.3729 0.2308 -0.3032 0.2843 0.0312 3 -0.0951 -0.2761 0.7698 0.6778 0.0747 4 -0.0298 -0.3746 0.5929 0.4928 0.0574 5 0.2218 -0.2255 0.3746 0.2404 0.0283 6 0.1873 -0.3411 0.7509 0.7153 0.0876 7 0.1400 -0.0493 -0.0528 0.0248 0.0031 8 -0.1523 0.1557 -0.0439 0.0494 0.0062 9 0.3920 -0.2556 0.1310 0.2362 0.0297 10 0.0222 -0.1073 -0.1037 0.0228 0.0029 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.2703 -0.1657 0.2329 0.1548 0.6947 2 0.0616 -0.0378 0.0500 0.0077 0.0312 3 0.0164 0.0457 -0.1273 0.0186 0.0749 4 0.0061 0.0657 -0.1044 0.0153 0.0583 5 -0.0391 0.0398 -0.0664 0.0075 0.0284 6 -0.0348 0.0629 -0.1389 0.0244 0.0887 7 -0.0254 0.0088 0.0103 0.0008 0.0030 8 0.0285 -0.0296 0.0085 0.0018 0.0063 9 -0.0740 0.0487 -0.0247 0.0085 0.0298 10 -0.0045 0.0198 0.0204 0.0008 0.0029 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 5.5184 4.3945 -3.2094 2 1.1488 0.8896 -0.7913 3 -2.4981 -0.4566 -0.4345 4 -2.5691 -0.7409 -0.3648 5 -1.4477 -0.7556 0.4470 6 -2.6466 -0.3382 0.6236 7 -0.0558 -0.8909 0.1309 8 0.4228 0.4140 -0.4852 9 -1.3388 -1.4390 0.6214 10 -0.0579 -0.6157 -0.1577 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0522 -4.0615 7.6693 3.0283 4.8735 0.0548 2 0.0248 -0.9326 1.6018 0.6875 1.1144 -0.0009 3 -0.2974 1.3627 -3.1286 0.4019 0.1221 -1.2161 4 -0.6915 1.9570 -1.3631 0.4467 -0.0150 -0.9790 5 -0.1319 1.0343 -1.9044 -0.3554 -0.7772 -0.2490 6 -0.0729 1.9974 -2.3547 -0.5542 -0.4169 -1.8105 7 -0.1722 -0.0909 -1.0602 0.0704 -0.8230 1.0974 8 0.1192 -1.0164 -0.1821 0.3561 0.2059 -0.0414 9 -0.3014 1.2152 -0.4883 -0.8229 -1.2965 0.4265 10 0.0550 0.4869 0.0374 0.1737 -0.3672 0.8522 <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 88.5496 128.9424 -139.2791 26.0710 89.69 2 7.1218 -6.9311 -10.7866 -3.5320 90.97 3 -47.6968 97.7639 -77.5658 -9.1662 91.05 4 -113.8743 127.9434 -120.1113 -35.3474 94.51 5 -10.4442 26.1854 -28.3771 -4.2119 91.23 6 -9.0146 -16.1001 -35.3121 -20.1422 92.10 7 2.8372 -49.5380 27.4321 -6.4229 101.16 8 -13.6982 6.9942 -9.7142 -5.4727 97.79 9 -3.6890 59.6267 -4.8959 17.0139 85.88 10 -8.5099 -19.1558 -28.4111 -18.6923 145.58 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 7101.7683 -3476.8384 -3565.1247 19.9351 2 302.9861 -145.2153 -169.6635 -3.9642 3 -168.0133 -89.1334 236.5058 -6.8803 4 -54.1992 -196.2793 152.9691 -32.5031 5 227.0521 -120.4680 -118.4284 -3.9481 6 350.5880 -81.5706 -331.1500 -20.7109 7 5.5290 -31.0349 4.8880 -6.8726 8 45.5483 -45.5890 -15.0554 -5.0320 9 371.1332 -260.1443 -57.5515 17.8125 10 0.9087 -46.7012 -11.5655 -19.1193 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.4920 -0.1854 -0.3658 1.0431 0.6954 2 -0.0230 -0.0087 -0.0151 0.0468 0.0312 3 -0.0016 -0.0126 -0.0980 0.1122 0.0748 4 -0.0002 -0.0246 -0.0619 0.0867 0.0578 5 -0.0087 -0.0090 -0.0249 0.0425 0.0283 6 -0.0065 -0.0214 -0.1043 0.1322 0.0882 7 -0.0036 -0.0004 -0.0005 0.0045 0.0030 8 -0.0043 -0.0046 -0.0004 0.0093 0.0062 9 -0.0290 -0.0125 -0.0032 0.0447 0.0298 10 -0.0001 -0.0021 -0.0021 0.0043 0.0029 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 4.0412 eV 306.80 nm f=0.6961 =0.000 113 -> 114 0.69908 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-KS) = -1795.72070792 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 4.4802 eV 276.74 nm f=0.0312 =0.000 112 -> 114 0.68697 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 4.4990 eV 275.58 nm f=0.0747 =0.000 109 -> 114 0.36035 112 -> 114 -0.13585 113 -> 115 0.53274 113 -> 116 -0.14388 113 -> 117 0.18286 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 4.7536 eV 260.82 nm f=0.0574 =0.000 109 -> 114 -0.39831 113 -> 115 0.41958 113 -> 116 0.12834 113 -> 117 -0.33266 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 4.8051 eV 258.02 nm f=0.0283 =0.000 111 -> 114 0.69774 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 5.0008 eV 247.93 nm f=0.0876 =0.000 106 -> 114 -0.12390 110 -> 114 0.41427 110 -> 118 0.15906 112 -> 115 -0.32095 112 -> 116 -0.27824 113 -> 116 0.25807 113 -> 117 0.10227 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 5.0233 eV 246.82 nm f=0.0031 =0.000 106 -> 114 -0.11951 110 -> 114 0.52133 110 -> 118 -0.14345 112 -> 115 0.20508 112 -> 116 0.26399 113 -> 116 -0.23456 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 5.1003 eV 243.09 nm f=0.0062 =0.000 112 -> 115 0.37238 112 -> 116 0.12621 113 -> 116 0.54941 113 -> 117 0.10686 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 5.1409 eV 241.17 nm f=0.0297 =0.000 103 -> 114 0.13448 106 -> 114 0.50643 106 -> 115 0.11796 107 -> 114 0.29775 109 -> 114 -0.15239 110 -> 114 0.18041 113 -> 117 0.16323 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 5.2024 eV 238.32 nm f=0.0029 =0.000 110 -> 118 -0.14842 111 -> 115 0.13184 112 -> 115 -0.37401 112 -> 116 0.42636 112 -> 117 0.14390 113 -> 117 0.18317 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.90494 -24.71052 -24.70373 -19.13409 -14.41199 Alpha occ. eigenvalues -- -14.34907 -14.34029 -14.32884 -14.31841 -10.27710 Alpha occ. eigenvalues -- -10.27359 -10.27133 -10.26319 -10.24760 -10.23622 Alpha occ. eigenvalues -- -10.23173 -10.23074 -10.23031 -10.22731 -10.22226 Alpha occ. eigenvalues -- -10.21830 -10.21463 -10.21414 -10.20769 -10.20717 Alpha occ. eigenvalues -- -10.20281 -10.20096 -10.20058 -10.19794 -10.19784 Alpha occ. eigenvalues -- -10.17359 -7.98998 -5.95271 -5.94912 -5.94647 Alpha occ. eigenvalues -- -1.24642 -1.24153 -1.09048 -1.04922 -0.99116 Alpha occ. eigenvalues -- -0.92669 -0.91790 -0.89088 -0.89028 -0.85700 Alpha occ. eigenvalues -- -0.83578 -0.82162 -0.81166 -0.78894 -0.77740 Alpha occ. eigenvalues -- -0.77044 -0.75286 -0.74218 -0.68670 -0.67275 Alpha occ. eigenvalues -- -0.65697 -0.64787 -0.63993 -0.63798 -0.62025 Alpha occ. eigenvalues -- -0.60826 -0.60330 -0.57445 -0.57276 -0.55950 Alpha occ. eigenvalues -- -0.55305 -0.54915 -0.53476 -0.52954 -0.51070 Alpha occ. eigenvalues -- -0.50276 -0.49491 -0.49249 -0.48471 -0.48269 Alpha occ. eigenvalues -- -0.47426 -0.47144 -0.46241 -0.45698 -0.45489 Alpha occ. eigenvalues -- -0.44847 -0.44551 -0.44425 -0.44070 -0.43543 Alpha occ. eigenvalues -- -0.42973 -0.41992 -0.41532 -0.41431 -0.40320 Alpha occ. eigenvalues -- -0.39694 -0.39135 -0.39050 -0.38422 -0.38055 Alpha occ. eigenvalues -- -0.37580 -0.37292 -0.36551 -0.36441 -0.35512 Alpha occ. eigenvalues -- -0.35025 -0.34793 -0.31451 -0.31119 -0.30353 Alpha occ. eigenvalues -- -0.30018 -0.29886 -0.29704 -0.28423 -0.28029 Alpha occ. eigenvalues -- -0.27422 -0.25980 -0.24474 Alpha virt. eigenvalues -- -0.08230 -0.05294 -0.04276 -0.03527 -0.02488 Alpha virt. eigenvalues -- -0.01793 -0.01576 -0.00952 -0.00124 0.00292 Alpha virt. eigenvalues -- 0.00616 0.00696 0.00907 0.01002 0.01307 Alpha virt. eigenvalues -- 0.02029 0.02220 0.02306 0.02505 0.02641 Alpha virt. eigenvalues -- 0.02905 0.03372 0.03985 0.04148 0.04421 Alpha virt. eigenvalues -- 0.04939 0.05059 0.05313 0.05444 0.06057 Alpha virt. eigenvalues -- 0.06079 0.06327 0.06908 0.07071 0.07198 Alpha virt. eigenvalues -- 0.07609 0.07824 0.08031 0.08252 0.08644 Alpha virt. eigenvalues -- 0.08901 0.09097 0.09644 0.09719 0.09873 Alpha virt. eigenvalues -- 0.10125 0.10288 0.10435 0.10624 0.10797 Alpha virt. eigenvalues -- 0.11020 0.11408 0.11544 0.11792 0.11981 Alpha virt. eigenvalues -- 0.12028 0.12293 0.12390 0.12504 0.12638 Alpha virt. eigenvalues -- 0.12746 0.13038 0.13094 0.13183 0.13424 Alpha virt. eigenvalues -- 0.13744 0.13935 0.14084 0.14279 0.14608 Alpha virt. eigenvalues -- 0.14775 0.14849 0.15189 0.15332 0.15508 Alpha virt. eigenvalues -- 0.15714 0.15932 0.15962 0.16316 0.16627 Alpha virt. eigenvalues -- 0.16918 0.16979 0.17060 0.17385 0.17723 Alpha virt. eigenvalues -- 0.17887 0.18210 0.18367 0.18479 0.18655 Alpha virt. eigenvalues -- 0.18789 0.19095 0.19441 0.19565 0.19937 Alpha virt. eigenvalues -- 0.20262 0.20323 0.20445 0.20780 0.20902 Alpha virt. eigenvalues -- 0.21475 0.21527 0.21939 0.22117 0.22232 Alpha virt. eigenvalues -- 0.22608 0.22682 0.22896 0.23201 0.23314 Alpha virt. eigenvalues -- 0.23771 0.24027 0.24118 0.24343 0.24515 Alpha virt. eigenvalues -- 0.24547 0.24746 0.25061 0.25096 0.25623 Alpha virt. eigenvalues -- 0.25775 0.25798 0.25909 0.26264 0.26344 Alpha virt. eigenvalues -- 0.26625 0.26770 0.27051 0.27143 0.27299 Alpha virt. eigenvalues -- 0.27568 0.27606 0.27840 0.28216 0.28293 Alpha virt. eigenvalues -- 0.28548 0.28923 0.29020 0.29128 0.29444 Alpha virt. eigenvalues -- 0.29810 0.29929 0.30099 0.30568 0.30740 Alpha virt. eigenvalues -- 0.30873 0.31172 0.31284 0.31599 0.32029 Alpha virt. eigenvalues -- 0.32353 0.32781 0.33070 0.33108 0.33260 Alpha virt. eigenvalues -- 0.33446 0.33918 0.34065 0.34443 0.34604 Alpha virt. eigenvalues -- 0.35140 0.35185 0.35641 0.35773 0.36164 Alpha virt. eigenvalues -- 0.36621 0.37274 0.37357 0.37743 0.37935 Alpha virt. eigenvalues -- 0.38224 0.38365 0.38834 0.39151 0.39589 Alpha virt. eigenvalues -- 0.39760 0.39974 0.40445 0.40686 0.40781 Alpha virt. eigenvalues -- 0.40922 0.41098 0.41538 0.41912 0.42195 Alpha virt. eigenvalues -- 0.42797 0.42934 0.43242 0.43570 0.44070 Alpha virt. eigenvalues -- 0.44358 0.44466 0.44705 0.45231 0.45597 Alpha virt. eigenvalues -- 0.45821 0.46119 0.46428 0.46544 0.47022 Alpha virt. eigenvalues -- 0.47226 0.47388 0.47795 0.48234 0.48473 Alpha virt. eigenvalues -- 0.48928 0.48976 0.49259 0.49829 0.50393 Alpha virt. eigenvalues -- 0.50544 0.50792 0.50913 0.51089 0.51762 Alpha virt. eigenvalues -- 0.52382 0.52733 0.52919 0.53448 0.54026 Alpha virt. eigenvalues -- 0.54383 0.54605 0.54895 0.55305 0.55564 Alpha virt. eigenvalues -- 0.55683 0.55820 0.56857 0.56986 0.57218 Alpha virt. eigenvalues -- 0.57575 0.58478 0.58550 0.58720 0.59059 Alpha virt. eigenvalues -- 0.59285 0.59654 0.59787 0.60315 0.60792 Alpha virt. eigenvalues -- 0.61057 0.61240 0.61635 0.62071 0.62488 Alpha virt. eigenvalues -- 0.62748 0.62885 0.63513 0.63867 0.63937 Alpha virt. eigenvalues -- 0.64266 0.64725 0.64992 0.65312 0.65747 Alpha virt. eigenvalues -- 0.66053 0.66181 0.66499 0.66721 0.67089 Alpha virt. eigenvalues -- 0.67393 0.67868 0.68175 0.68390 0.68665 Alpha virt. eigenvalues -- 0.68840 0.69542 0.69764 0.70059 0.70792 Alpha virt. eigenvalues -- 0.71019 0.71685 0.71789 0.72208 0.72748 Alpha virt. eigenvalues -- 0.72936 0.73062 0.73182 0.73551 0.73737 Alpha virt. eigenvalues -- 0.74071 0.74277 0.74704 0.75160 0.75596 Alpha virt. eigenvalues -- 0.75814 0.76027 0.76527 0.76883 0.77115 Alpha virt. eigenvalues -- 0.77250 0.77515 0.77844 0.78238 0.78514 Alpha virt. eigenvalues -- 0.78775 0.79185 0.79748 0.80183 0.80333 Alpha virt. eigenvalues -- 0.80578 0.81125 0.81318 0.81639 0.81870 Alpha virt. eigenvalues -- 0.82339 0.82454 0.82772 0.83143 0.83344 Alpha virt. eigenvalues -- 0.83975 0.84467 0.84814 0.85019 0.85943 Alpha virt. eigenvalues -- 0.86010 0.86358 0.86841 0.86872 0.87269 Alpha virt. eigenvalues -- 0.87647 0.87957 0.88123 0.88157 0.88783 Alpha virt. eigenvalues -- 0.88991 0.89177 0.89444 0.89726 0.90194 Alpha virt. eigenvalues -- 0.90305 0.90835 0.91395 0.91782 0.92034 Alpha virt. eigenvalues -- 0.92322 0.92630 0.92826 0.93487 0.93642 Alpha virt. eigenvalues -- 0.93981 0.94294 0.94592 0.95175 0.95228 Alpha virt. eigenvalues -- 0.95676 0.95950 0.96575 0.96841 0.97129 Alpha virt. eigenvalues -- 0.97678 0.98021 0.98462 0.98892 0.99065 Alpha virt. eigenvalues -- 0.99310 0.99622 0.99822 1.00623 1.01248 Alpha virt. eigenvalues -- 1.01451 1.01771 1.01987 1.02629 1.03035 Alpha virt. eigenvalues -- 1.03284 1.03929 1.04344 1.04705 1.04913 Alpha virt. eigenvalues -- 1.05542 1.05976 1.06504 1.07004 1.07352 Alpha virt. eigenvalues -- 1.07777 1.08536 1.09006 1.09130 1.09825 Alpha virt. eigenvalues -- 1.09998 1.10576 1.10903 1.11150 1.11621 Alpha virt. eigenvalues -- 1.12435 1.13358 1.14241 1.14561 1.15307 Alpha virt. eigenvalues -- 1.15555 1.16268 1.16500 1.17254 1.17412 Alpha virt. eigenvalues -- 1.17885 1.18243 1.19127 1.19201 1.19719 Alpha virt. eigenvalues -- 1.20175 1.20470 1.21601 1.22019 1.22252 Alpha virt. eigenvalues -- 1.22661 1.23425 1.23919 1.24667 1.24828 Alpha virt. eigenvalues -- 1.25571 1.25881 1.26343 1.26741 1.27319 Alpha virt. eigenvalues -- 1.28330 1.28963 1.29234 1.29960 1.30241 Alpha virt. eigenvalues -- 1.31034 1.31722 1.32308 1.32932 1.33099 Alpha virt. eigenvalues -- 1.33581 1.34285 1.34399 1.35457 1.35900 Alpha virt. eigenvalues -- 1.36201 1.37592 1.37911 1.38497 1.38898 Alpha virt. eigenvalues -- 1.39382 1.40328 1.40685 1.41237 1.41411 Alpha virt. eigenvalues -- 1.41984 1.42762 1.42868 1.43213 1.43538 Alpha virt. eigenvalues -- 1.44285 1.44501 1.44730 1.45435 1.46488 Alpha virt. eigenvalues -- 1.46877 1.47256 1.48081 1.48493 1.49293 Alpha virt. eigenvalues -- 1.49516 1.50607 1.50826 1.51261 1.51773 Alpha virt. eigenvalues -- 1.52191 1.52428 1.53367 1.54904 1.55286 Alpha virt. eigenvalues -- 1.56127 1.56427 1.56507 1.57460 1.58133 Alpha virt. eigenvalues -- 1.59375 1.59787 1.60066 1.61059 1.62561 Alpha virt. eigenvalues -- 1.63207 1.63955 1.65859 1.66276 1.66409 Alpha virt. eigenvalues -- 1.67070 1.67553 1.67992 1.69818 1.70330 Alpha virt. eigenvalues -- 1.70501 1.71843 1.71990 1.72804 1.73158 Alpha virt. eigenvalues -- 1.75154 1.75666 1.76590 1.76695 1.78397 Alpha virt. eigenvalues -- 1.78715 1.79036 1.79324 1.80768 1.81210 Alpha virt. eigenvalues -- 1.82860 1.83427 1.84249 1.84886 1.86002 Alpha virt. eigenvalues -- 1.86326 1.87189 1.87704 1.88213 1.89046 Alpha virt. eigenvalues -- 1.89443 1.89957 1.92022 1.93225 1.94494 Alpha virt. eigenvalues -- 1.95384 1.95868 1.97259 1.98278 1.98682 Alpha virt. eigenvalues -- 1.98876 2.00220 2.01046 2.01638 2.03225 Alpha virt. eigenvalues -- 2.03624 2.04039 2.04919 2.05312 2.05956 Alpha virt. eigenvalues -- 2.06910 2.07346 2.08271 2.08952 2.09619 Alpha virt. eigenvalues -- 2.10453 2.11712 2.13124 2.14351 2.15309 Alpha virt. eigenvalues -- 2.15810 2.16882 2.17409 2.18110 2.18920 Alpha virt. eigenvalues -- 2.20250 2.22536 2.23726 2.24633 2.25723 Alpha virt. eigenvalues -- 2.26780 2.28023 2.29088 2.29461 2.29970 Alpha virt. eigenvalues -- 2.31712 2.32960 2.34245 2.35398 2.35709 Alpha virt. eigenvalues -- 2.36773 2.37779 2.38819 2.39878 2.40566 Alpha virt. eigenvalues -- 2.41774 2.43645 2.44521 2.44552 2.45737 Alpha virt. eigenvalues -- 2.46788 2.47898 2.48723 2.49802 2.51727 Alpha virt. eigenvalues -- 2.52065 2.53008 2.53274 2.54378 2.54613 Alpha virt. eigenvalues -- 2.56230 2.57477 2.59329 2.59918 2.61087 Alpha virt. eigenvalues -- 2.62156 2.63693 2.64848 2.65516 2.66291 Alpha virt. eigenvalues -- 2.67285 2.69556 2.70421 2.72836 2.74488 Alpha virt. eigenvalues -- 2.75587 2.76673 2.79148 2.80576 2.81697 Alpha virt. eigenvalues -- 2.82797 2.83329 2.86798 2.87005 2.87433 Alpha virt. eigenvalues -- 2.87670 2.88179 2.88999 2.89839 2.90477 Alpha virt. eigenvalues -- 2.91683 2.92220 2.92481 2.94037 2.94221 Alpha virt. eigenvalues -- 2.94638 2.94990 2.95567 2.96707 2.96927 Alpha virt. eigenvalues -- 2.99281 3.00007 3.01942 3.02174 3.02627 Alpha virt. eigenvalues -- 3.05443 3.05961 3.07248 3.08104 3.09619 Alpha virt. eigenvalues -- 3.09930 3.10609 3.11891 3.12179 3.13192 Alpha virt. eigenvalues -- 3.13457 3.14544 3.15543 3.16744 3.16906 Alpha virt. eigenvalues -- 3.17000 3.18221 3.19816 3.21010 3.22400 Alpha virt. eigenvalues -- 3.23307 3.24121 3.25852 3.26093 3.27102 Alpha virt. eigenvalues -- 3.27849 3.28723 3.29066 3.30111 3.30227 Alpha virt. eigenvalues -- 3.31317 3.32139 3.32516 3.33885 3.34175 Alpha virt. eigenvalues -- 3.34902 3.35318 3.35984 3.37023 3.38543 Alpha virt. eigenvalues -- 3.38694 3.38907 3.39711 3.40266 3.40909 Alpha virt. eigenvalues -- 3.41468 3.41602 3.42224 3.42970 3.43577 Alpha virt. eigenvalues -- 3.43782 3.44369 3.45009 3.45849 3.46381 Alpha virt. eigenvalues -- 3.46834 3.47121 3.47563 3.48180 3.48609 Alpha virt. eigenvalues -- 3.49317 3.50788 3.51054 3.51508 3.52438 Alpha virt. eigenvalues -- 3.52759 3.53823 3.55031 3.55298 3.55753 Alpha virt. eigenvalues -- 3.56627 3.56975 3.57826 3.58110 3.58500 Alpha virt. eigenvalues -- 3.59467 3.59652 3.60207 3.60539 3.60802 Alpha virt. eigenvalues -- 3.62207 3.62629 3.63127 3.63678 3.64405 Alpha virt. eigenvalues -- 3.64523 3.64903 3.65398 3.66349 3.66632 Alpha virt. eigenvalues -- 3.67393 3.67808 3.68298 3.68639 3.69607 Alpha virt. eigenvalues -- 3.70367 3.70611 3.71106 3.71398 3.73172 Alpha virt. eigenvalues -- 3.73189 3.74633 3.75435 3.75802 3.76634 Alpha virt. eigenvalues -- 3.76738 3.77504 3.78088 3.78868 3.79656 Alpha virt. eigenvalues -- 3.80531 3.81409 3.82422 3.82671 3.83711 Alpha virt. eigenvalues -- 3.84507 3.85805 3.86338 3.87037 3.87479 Alpha virt. eigenvalues -- 3.88264 3.88727 3.90397 3.90964 3.91834 Alpha virt. eigenvalues -- 3.92151 3.93734 3.96248 3.96600 3.97167 Alpha virt. eigenvalues -- 3.99213 4.00171 4.00436 4.01262 4.02721 Alpha virt. eigenvalues -- 4.04020 4.04625 4.05846 4.06034 4.06572 Alpha virt. eigenvalues -- 4.06924 4.07276 4.08291 4.09530 4.10439 Alpha virt. eigenvalues -- 4.11454 4.12599 4.14974 4.15476 4.15561 Alpha virt. eigenvalues -- 4.17874 4.19177 4.19447 4.20612 4.22580 Alpha virt. eigenvalues -- 4.24214 4.24406 4.28111 4.30731 4.31325 Alpha virt. eigenvalues -- 4.35261 4.38311 4.39545 4.42669 4.48573 Alpha virt. eigenvalues -- 4.49465 4.50846 4.53303 4.55916 4.57434 Alpha virt. eigenvalues -- 4.62922 4.66930 4.67864 4.73988 4.79302 Alpha virt. eigenvalues -- 4.80061 4.80522 4.80735 4.82905 4.85423 Alpha virt. eigenvalues -- 4.87573 4.95141 4.98214 5.00891 5.01662 Alpha virt. eigenvalues -- 5.04548 5.04748 5.07038 5.09066 5.10359 Alpha virt. eigenvalues -- 5.10868 5.11825 5.14384 5.16276 5.17756 Alpha virt. eigenvalues -- 5.20266 5.21670 5.25446 5.26673 5.27458 Alpha virt. eigenvalues -- 5.30838 5.33863 5.35928 5.40021 5.45515 Alpha virt. eigenvalues -- 5.51512 5.52965 5.58727 5.61490 5.67375 Alpha virt. eigenvalues -- 5.73577 5.77011 5.93580 5.94641 6.35721 Alpha virt. eigenvalues -- 6.43441 6.50354 6.61742 6.76221 6.82865 Alpha virt. eigenvalues -- 6.99208 7.11997 7.15953 7.27593 7.51578 Alpha virt. eigenvalues -- 8.15416 8.25761 8.26389 8.27164 8.29114 Alpha virt. eigenvalues -- 8.30082 8.34819 8.35390 8.35584 8.37341 Alpha virt. eigenvalues -- 8.39848 8.41053 8.42016 8.42934 8.43365 Alpha virt. eigenvalues -- 8.46425 8.48922 8.49095 8.49987 8.51038 Alpha virt. eigenvalues -- 8.51855 8.52467 8.53327 8.54727 8.55216 Alpha virt. eigenvalues -- 8.56260 8.57477 8.58075 8.59274 8.61724 Alpha virt. eigenvalues -- 8.65773 8.66436 8.67038 8.68966 8.69243 Alpha virt. eigenvalues -- 8.70476 8.70721 8.73463 8.75172 8.76037 Alpha virt. eigenvalues -- 8.76361 8.77888 8.78465 8.80572 8.83463 Alpha virt. eigenvalues -- 8.83796 8.85515 8.87376 8.89531 8.90166 Alpha virt. eigenvalues -- 8.94172 8.97108 9.07437 9.14404 9.18641 Alpha virt. eigenvalues -- 9.20610 9.24588 9.27575 9.49814 9.57665 Alpha virt. eigenvalues -- 9.75204 9.79799 17.34621 17.73640 17.85036 Alpha virt. eigenvalues -- 23.70908 23.72755 23.86232 23.89944 23.97512 Alpha virt. eigenvalues -- 23.99917 24.01561 24.02035 24.03092 24.05227 Alpha virt. eigenvalues -- 24.06169 24.06603 24.08219 24.10039 24.13591 Alpha virt. eigenvalues -- 24.16088 24.17081 24.19012 24.19532 24.24185 Alpha virt. eigenvalues -- 24.24588 24.28038 35.60965 35.61846 35.72440 Alpha virt. eigenvalues -- 35.74775 35.86720 50.17355 66.86446 66.90575 Alpha virt. eigenvalues -- 189.37559 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 18.461060 -0.006219 0.000006 0.014537 -0.011763 -0.004552 2 F -0.006219 9.275598 0.000162 -0.003874 -0.001590 -0.001917 3 F 0.000006 0.000162 9.356941 0.002818 0.000618 0.000089 4 O 0.014537 -0.003874 0.002818 8.403723 0.038289 -0.022750 5 N -0.011763 -0.001590 0.000618 0.038289 6.695186 -0.218083 6 N -0.004552 -0.001917 0.000089 -0.022750 -0.218083 7.494136 7 N 0.000205 -0.000046 0.000700 -0.004865 0.032810 -0.029439 8 N -0.171557 0.000010 -0.000022 0.023123 -0.009477 0.005830 9 N 0.000044 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.003841 -0.002508 0.000836 0.015395 -0.014499 0.285601 11 C -0.006262 -0.009685 -0.009225 -0.022823 0.363327 -0.149489 12 C 0.180816 -0.074246 -0.000560 -0.084867 -0.395083 -0.113633 13 C 0.097654 -0.140089 -0.032001 0.236140 -0.104843 0.002097 14 C 0.169615 -0.031685 0.002620 -0.113629 -0.005218 -0.034507 15 C -0.065659 -0.026931 -0.003652 0.117059 -0.004203 -0.002675 16 C -1.282352 0.029265 0.000052 -0.029185 0.009188 0.001231 17 C -2.801234 -0.001914 -0.000003 -0.052973 0.002279 0.020504 18 C 2.385258 0.005071 0.000009 -0.023348 0.000504 -0.019264 19 C -0.014283 0.000000 0.000000 -0.000130 -0.000167 0.000273 20 C 0.272290 -0.000044 -0.000002 0.013289 0.001154 -0.000860 21 C -0.216078 -0.000013 0.000000 0.000841 -0.000249 0.001929 22 C -0.023923 -0.000002 0.000000 0.002667 -0.000186 0.000260 23 C -0.033309 -0.000001 0.000000 0.001148 -0.000693 0.000801 24 C -0.050107 -0.000004 0.000002 -0.007892 0.000630 -0.000230 25 C 0.274264 0.000050 -0.000002 0.018688 -0.000780 -0.006611 26 C -0.019742 0.001912 -0.061636 -0.034287 0.064192 0.093958 27 C 0.036926 0.033826 -0.025836 -0.041110 0.158665 0.043851 28 C 0.017174 0.002888 0.262639 0.065604 0.036348 -0.011495 29 C -0.004769 0.082462 -0.170822 0.029914 0.032937 0.011603 30 C -0.028188 0.039688 0.024139 -0.016372 0.030565 -0.008547 31 C -0.094641 0.157145 0.023388 -0.047274 0.095183 0.000942 32 H 0.000293 -0.000067 -0.000022 0.001074 0.011116 -0.027429 33 H -0.000194 0.004173 -0.000846 -0.001043 -0.041542 -0.000537 34 H 0.000465 -0.002188 0.000751 0.079316 -0.080255 0.111364 35 H -0.151240 0.021145 0.000160 -0.015867 -0.001875 -0.008448 36 H -0.191413 -0.000036 0.000000 -0.000248 -0.000611 0.000504 37 H 0.010766 0.000003 0.000000 -0.000103 0.000160 -0.000143 38 H 0.000435 0.000000 0.000000 0.000022 0.000006 0.000006 39 H 0.000019 0.000000 0.000000 -0.000221 -0.000065 0.000336 40 H 0.004885 0.000041 -0.000012 0.002559 0.003867 -0.008384 41 H -0.000255 -0.001632 -0.021841 -0.001359 0.010460 -0.015171 42 H 0.000026 -0.001497 -0.012763 -0.000388 0.000039 -0.000142 43 H 0.000905 -0.022616 -0.001686 0.000121 -0.001693 0.000181 44 H 0.000403 -0.000155 -0.000083 0.002874 0.024676 -0.020022 45 H -0.065658 -0.002872 0.000028 0.002660 -0.090248 0.044365 46 H -0.008735 -0.001280 0.000762 -0.014058 -0.001954 0.001674 47 H 0.006348 0.000483 -0.000209 -0.000291 -0.000377 0.000483 48 H 0.005661 0.003013 -0.001263 0.004193 0.001105 -0.001647 7 8 9 10 11 12 1 S 0.000205 -0.171557 0.000044 0.003841 -0.006262 0.180816 2 F -0.000046 0.000010 0.000000 -0.002508 -0.009685 -0.074246 3 F 0.000700 -0.000022 0.000000 0.000836 -0.009225 -0.000560 4 O -0.004865 0.023123 0.000000 0.015395 -0.022823 -0.084867 5 N 0.032810 -0.009477 0.000000 -0.014499 0.363327 -0.395083 6 N -0.029439 0.005830 0.000000 0.285601 -0.149489 -0.113633 7 N 6.998150 -0.000228 0.000000 0.285460 0.120622 0.074257 8 N -0.000228 7.072978 0.000017 0.001440 0.002040 0.163490 9 N 0.000000 0.000017 6.958752 0.000000 0.000000 -0.000001 10 C 0.285460 0.001440 0.000000 4.974015 -0.199706 -0.084399 11 C 0.120622 0.002040 0.000000 -0.199706 5.970278 -0.905105 12 C 0.074257 0.163490 -0.000001 -0.084399 -0.905105 11.792270 13 C 0.004130 -0.006244 -0.000004 0.000999 0.151282 -1.763322 14 C 0.009592 -0.265087 0.000017 -0.026426 -0.050234 0.664956 15 C 0.001330 0.080278 0.000000 0.003230 -0.022395 -0.097976 16 C 0.003670 0.487206 -0.000124 -0.014198 0.010105 0.057209 17 C -0.000543 0.109567 -0.000069 -0.002727 0.007342 -0.100920 18 C 0.000772 -0.241866 -0.003256 0.001189 -0.014095 -0.070806 19 C -0.000003 0.000179 -0.150866 -0.000120 0.000062 0.000576 20 C 0.000110 -0.208759 0.022087 -0.000958 -0.000025 0.004875 21 C -0.000060 -0.073638 0.002126 -0.000560 0.000596 -0.009176 22 C -0.000005 -0.024928 -0.043058 -0.000103 0.000175 0.002744 23 C -0.000004 0.019046 0.532451 -0.000155 0.000059 0.004222 24 C -0.000041 0.056242 -0.025785 -0.000262 0.000951 -0.002775 25 C -0.000024 0.115050 0.005021 0.001953 -0.000344 0.037268 26 C -0.014390 0.036781 -0.000002 0.055148 0.153053 -1.472863 27 C -0.012747 -0.017873 0.000000 0.030348 0.028795 -1.198818 28 C 0.014700 -0.001807 0.000000 0.011443 -0.112063 0.262559 29 C -0.006955 0.000512 0.000000 0.002612 0.054567 -0.255802 30 C 0.000842 -0.004785 0.000000 -0.004794 0.007868 -0.409764 31 C -0.006875 0.000947 0.000000 -0.004023 0.023758 -0.720676 32 H -0.021087 0.000133 0.000000 0.410362 -0.024925 0.035706 33 H 0.000035 -0.000112 0.000000 -0.019537 0.350094 0.123521 34 H -0.000224 0.008320 -0.000019 0.000659 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-0.001686 -0.000083 0.000028 0.000762 -0.000209 -0.001263 4 O 0.000121 0.002874 0.002660 -0.014058 -0.000291 0.004193 5 N -0.001693 0.024676 -0.090248 -0.001954 -0.000377 0.001105 6 N 0.000181 -0.020022 0.044365 0.001674 0.000483 -0.001647 7 N 0.000127 -0.004851 0.004718 -0.000081 0.000057 0.000191 8 N -0.000089 0.014479 -0.036581 -0.007923 0.008802 0.004720 9 N 0.000000 0.000000 -0.000005 0.000000 0.000000 0.000000 10 C -0.000196 0.007038 -0.031877 -0.001394 0.000361 0.000831 11 C 0.001012 0.039918 0.011615 0.004357 -0.001030 -0.006428 12 C 0.006511 0.388425 0.263621 -0.009712 -0.026743 0.008796 13 C 0.010397 -0.113257 -0.074519 -0.015108 -0.008107 0.006899 14 C -0.002026 0.019283 0.070811 0.023312 -0.073642 -0.113724 15 C 0.003989 0.005079 -0.073588 0.300964 0.506244 0.479149 16 C -0.002784 -0.012624 0.191119 0.038567 0.005191 -0.068528 17 C 0.000004 -0.009008 0.049025 -0.003799 0.014542 -0.011524 18 C -0.000555 0.006895 -0.084923 -0.021000 -0.037250 0.004138 19 C 0.000000 0.000041 0.001596 0.000173 -0.000041 -0.000017 20 C -0.000013 -0.000532 0.002811 -0.002185 -0.003461 0.002213 21 C -0.000012 -0.000618 0.001146 0.002368 -0.002378 -0.000041 22 C 0.000000 -0.000108 -0.000964 0.000550 -0.000299 0.000073 23 C 0.000001 -0.000055 0.004776 0.001230 -0.000352 -0.000153 24 C 0.000006 0.000279 0.005745 0.000821 0.001503 -0.001295 25 C 0.000019 0.000446 -0.006273 0.006864 0.001537 -0.001693 26 C -0.007649 0.029717 -0.083644 0.030914 0.017246 0.012766 27 C 0.007491 -0.011523 0.015815 0.015496 -0.004148 0.029812 28 C -0.014076 -0.002774 0.004427 -0.006698 -0.007961 -0.001360 29 C -0.103951 0.008224 -0.001604 -0.001454 0.002280 0.008537 30 C 0.394586 0.022467 -0.001941 0.002324 0.002378 0.009004 31 C 0.001349 0.014769 -0.018545 -0.003400 0.010641 0.042811 32 H -0.000036 0.001764 -0.004494 -0.000123 0.000021 0.000025 33 H -0.000538 -0.022243 0.017930 0.000158 -0.000231 -0.000404 34 H 0.000153 -0.012965 0.032031 0.010952 0.001295 -0.005698 35 H -0.006208 -0.026503 0.018337 0.004752 -0.033410 -0.017797 36 H -0.000002 -0.000897 -0.001362 -0.000802 0.001448 -0.000443 37 H 0.000000 0.000262 0.000708 0.000445 -0.000435 0.000011 38 H 0.000000 -0.000010 -0.000172 -0.000043 0.000036 0.000000 39 H 0.000000 -0.000006 0.000027 0.000250 -0.000043 -0.000020 40 H 0.000000 0.001061 -0.005297 -0.006927 0.001780 0.001077 41 H 0.001616 0.001727 -0.006006 -0.002847 0.000049 0.000260 42 H 0.004225 -0.000026 -0.000256 -0.000192 0.000090 -0.000395 43 H 0.662919 -0.002623 0.000784 0.000317 0.000194 -0.001503 44 H -0.002623 0.734932 -0.111013 -0.003070 0.001218 0.003375 45 H 0.000784 -0.111013 0.825350 0.009676 -0.005282 -0.006287 46 H 0.000317 -0.003070 0.009676 0.659789 -0.021967 -0.034871 47 H 0.000194 0.001218 -0.005282 -0.021967 0.606355 -0.004276 48 H -0.001503 0.003375 -0.006287 -0.034871 -0.004276 0.620361 Mulliken charges: 1 1 S -0.691764 2 F -0.323824 3 F -0.334236 4 O -0.537098 5 N 0.372154 6 N -0.416042 7 N -0.450866 8 N -0.163773 9 N -0.294685 10 C 0.318767 11 C 0.256913 12 C -0.325624 13 C -0.028772 14 C -0.039655 15 C -0.344525 16 C 1.072269 17 C 0.674755 18 C -0.260649 19 C -0.682750 20 C 0.661813 21 C -0.137008 22 C -0.273003 23 C 0.937224 24 C -0.429563 25 C -0.019291 26 C 0.413625 27 C -0.239807 28 C -0.020169 29 C 0.105005 30 C -0.265161 31 C 0.205100 32 H 0.016961 33 H 0.041377 34 H 0.507699 35 H 0.072566 36 H 0.028956 37 H 0.016169 38 H 0.064002 39 H 0.076961 40 H -0.023365 41 H 0.033545 42 H 0.069913 43 H 0.071348 44 H 0.025614 45 H 0.134296 46 H 0.052906 47 H 0.041352 48 H 0.030342 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.691764 2 F -0.323824 3 F -0.334236 4 O -0.029399 5 N 0.372154 6 N -0.416042 7 N -0.450866 8 N -0.163773 9 N -0.294685 10 C 0.335728 11 C 0.298290 12 C -0.165715 13 C -0.028772 14 C 0.032911 15 C -0.219925 16 C 1.072269 17 C 0.703710 18 C -0.260649 19 C -0.682750 20 C 0.661813 21 C -0.120839 22 C -0.209001 23 C 0.937224 24 C -0.352602 25 C -0.042656 26 C 0.413625 27 C -0.206263 28 C -0.020169 29 C 0.174918 30 C -0.193813 31 C 0.205100 Electronic spatial extent (au): = 100155.4122 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -11.8969 Y= 0.9080 Z= -3.2412 Tot= 12.3639 Quadrupole moment (field-independent basis, Debye-Ang): XX= -205.9443 YY= -197.6132 ZZ= -240.5577 XY= -96.1977 XZ= -89.5581 YZ= -4.4995 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.7608 YY= 17.0919 ZZ= -25.8526 XY= -96.1977 XZ= -89.5581 YZ= -4.4995 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -312.0219 YYY= -5198.1071 ZZZ= -4036.9967 XYY= -997.7419 XXY= -1714.3329 XXZ= -1239.5241 XZZ= -1011.2637 YZZ= -1578.5837 YYZ= -1199.8507 XYZ= -549.5310 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4212.3295 YYYY= -95954.1633 ZZZZ= -61111.0249 XXXY= -2269.4214 XXXZ= -2907.5016 YYYX= -11754.2977 YYYZ= -27458.2771 ZZZX= -12659.7433 ZZZY= -24368.5315 XXYY= -16511.8253 XXZZ= -11207.7325 YYZZ= -21962.1886 XXYZ= -8569.1601 YYXZ= -4877.9280 ZZXY= -5382.3486 N-N= 3.103130052037D+03 E-N=-1.041426503291D+04 KE= 1.789437026710D+03 1\1\GINC-JACEK-WORKSTATION\SP\RB3LYP TD-FC\6-311++G(2d,3p)\C22H17F2N5O 1S1\JACOL\05-Feb-2024\0\\# B3LYP/6-311++G(2d,3p) TD=(NStates=10) nosym m scrf=(cpcm, solvent=n-octanol)\\Isavuconazole_GALJUC_2113413_opt_n-o ctanol_UV\\0,1\S,0,-2.977909,7.977719,6.706186\F,0,-1.9957,10.822491,2 .785517\F,0,2.383723,9.345037,-0.087428\O,0,1.104316,8.428033,4.465182 \N,0,1.121645,11.242654,5.079157\N,0,2.158458,10.967677,5.918155\N,0,2 .67189,12.71804,4.566132\N,0,-0.489941,7.369554,6.504216\N,0,3.757778, 4.168097,12.010429\C,0,3.056226,11.877351,5.568717\C,0,1.450819,12.285 345,4.285613\C,0,-0.096524,10.449032,5.108063\C,0,-0.042846,9.199615,4 .170571\C,0,-1.346505,8.337783,4.378282\C,0,-1.369972,7.105162,3.45037 9\C,0,-1.470669,7.888505,5.815472\C,0,-2.190703,7.268334,8.069658\C,0, -0.869935,7.017205,7.790072\C,0,2.975154,4.652675,11.297653\C,0,0.1186 83,6.416532,8.703186\C,0,-0.125676,6.327792,10.085711\C,0,0.803641,5.7 48853,10.938425\C,0,2.011739,5.248191,10.42135\C,0,2.271023,5.337895,9 .043267\C,0,1.332049,5.91623,8.19883\C,0,0.07748,9.648011,2.710651\C,0 ,1.191219,9.28635,1.944162\C,0,1.294333,9.711483,0.625698\C,0,0.324744 ,10.495478,0.014128\C,0,-0.790912,10.863991,0.765187\C,0,-0.89131,10.4 38708,2.082644\H,0,4.018418,11.940648,6.058567\H,0,0.781207,12.691815, 3.541347\H,0,0.934212,7.988425,5.322337\H,0,-2.205556,8.970463,4.14304 2\H,0,-2.741356,7.062533,8.975395\H,0,-1.042272,6.728372,10.504592\H,0 ,0.605044,5.688748,12.002669\H,0,3.201976,4.952579,8.642257\H,0,1.5308 83,5.977087,7.135659\H,0,1.96924,8.675791,2.382305\H,0,0.441421,10.806 741,-1.017398\H,0,-1.581319,11.474245,0.343392\H,0,-0.934288,11.091348 ,4.834759\H,0,-0.228872,10.124897,6.140462\H,0,-0.489463,6.482505,3.62 2991\H,0,-2.264013,6.505733,3.640426\H,0,-1.380946,7.411258,2.401887\\ Version=ES64L-G09RevD.01\HF=-1795.8692175\RMSD=9.727e-09\PG=C01 [X(C22 H17F2N5O1S1)]\\@ IF THE FACTS DO NOT CONFORM TO THE THEORY, THEY MUST BE DISPOSED OF. Job cpu time: 1 days 18 hours 31 minutes 12.2 seconds. File lengths (MBytes): RWF= 2319 Int= 0 D2E= 0 Chk= 361 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 5 22:03:22 2024.