Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_PBE1PBE_opt_toluene_UV.com Output=Isavuconazole_GALJUC_2113413_PBE1PBE_opt_toluene_UV.log Initial command: /opt/g16/l1.exe "/tmp/Gau-68356.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= 68358. 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 28-Feb-2024 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # PBE1PBE/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf(cpcm, solvent=to luene) ---------------------------------------------------------------------- 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=13,74=-13/1,2,3,8; 4//1; 5/5=2,38=5,53=13/2; 8/6=1,10=2,108=10/1; 9/41=10,42=1,70=2/14; 6/7=2,8=2,9=2,10=2/1; 99/5=1,9=1/99; -------------- gaussian input -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S -2.96195 7.97321 6.68627 F -2.01705 10.80356 2.80027 F 2.36768 9.39303 -0.0538 O 1.08326 8.4322 4.45699 N 1.11518 11.19125 5.0985 N 2.09857 10.9191 5.97972 N 2.72777 12.57847 4.57737 N -0.485 7.38206 6.48916 N 3.75885 4.21556 11.98148 C 3.03945 11.77569 5.62628 C 1.50862 12.17724 4.27104 C -0.11251 10.43336 5.10723 C -0.0569 9.19424 4.17345 C -1.34926 8.33552 4.37209 C -1.35301 7.10945 3.45211 C -1.46954 7.89009 5.80253 C -2.18204 7.27977 8.04588 C -0.86175 7.03628 7.76804 C 2.97793 4.69788 11.26885 C 0.12539 6.44502 8.68124 C -0.11223 6.37311 10.06094 C 0.81715 5.79949 10.91201 C 2.01526 5.28962 10.39345 C 2.26802 5.3647 9.01798 C 1.32936 5.93765 8.17489 C 0.05723 9.6511 2.72452 C 1.17457 9.30566 1.96431 C 1.28252 9.74093 0.65259 C 0.31002 10.52138 0.04756 C -0.80929 10.87366 0.794 C -0.91488 10.43747 2.10407 H 3.98401 11.82639 6.15081 H 0.88185 12.56687 3.48083 H 0.92952 8.01145 5.3235 H -2.21238 8.96408 4.13446 H -2.73209 7.07179 8.95231 H -1.02455 6.78546 10.47974 H 0.6272 5.75048 11.97881 H 3.19646 4.97152 8.61782 H 1.52011 5.99065 7.10888 H 1.95479 8.69993 2.40806 H 0.4301 10.84336 -0.98067 H -1.60256 11.48186 0.37342 H -0.93759 11.08866 4.82183 H -0.26483 10.10837 6.13816 H -0.46472 6.50049 3.63445 H -2.24079 6.49799 3.63336 H -1.35532 7.41592 2.4032 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961949 7.973212 6.686270 2 9 0 -2.017048 10.803561 2.800265 3 9 0 2.367681 9.393033 -0.053802 4 8 0 1.083263 8.432205 4.456985 5 7 0 1.115175 11.191254 5.098502 6 7 0 2.098568 10.919098 5.979718 7 7 0 2.727771 12.578473 4.577369 8 7 0 -0.485003 7.382061 6.489161 9 7 0 3.758853 4.215555 11.981483 10 6 0 3.039449 11.775691 5.626279 11 6 0 1.508620 12.177238 4.271040 12 6 0 -0.112512 10.433358 5.107231 13 6 0 -0.056902 9.194244 4.173445 14 6 0 -1.349257 8.335520 4.372094 15 6 0 -1.353008 7.109455 3.452110 16 6 0 -1.469538 7.890088 5.802526 17 6 0 -2.182036 7.279771 8.045881 18 6 0 -0.861747 7.036280 7.768038 19 6 0 2.977925 4.697880 11.268850 20 6 0 0.125391 6.445016 8.681240 21 6 0 -0.112230 6.373113 10.060939 22 6 0 0.817145 5.799487 10.912009 23 6 0 2.015262 5.289622 10.393448 24 6 0 2.268023 5.364702 9.017978 25 6 0 1.329360 5.937646 8.174894 26 6 0 0.057228 9.651100 2.724517 27 6 0 1.174571 9.305660 1.964305 28 6 0 1.282518 9.740925 0.652589 29 6 0 0.310022 10.521381 0.047562 30 6 0 -0.809292 10.873656 0.794000 31 6 0 -0.914876 10.437469 2.104074 32 1 0 3.984008 11.826388 6.150805 33 1 0 0.881852 12.566866 3.480826 34 1 0 0.929520 8.011450 5.323503 35 1 0 -2.212381 8.964084 4.134462 36 1 0 -2.732091 7.071791 8.952313 37 1 0 -1.024550 6.785457 10.479743 38 1 0 0.627198 5.750475 11.978813 39 1 0 3.196459 4.971522 8.617817 40 1 0 1.520112 5.990652 7.108883 41 1 0 1.954787 8.699932 2.408055 42 1 0 0.430102 10.843360 -0.980667 43 1 0 -1.602562 11.481859 0.373416 44 1 0 -0.937594 11.088658 4.821831 45 1 0 -0.264826 10.108365 6.138163 46 1 0 -0.464715 6.500493 3.634447 47 1 0 -2.240786 6.497990 3.633356 48 1 0 -1.355322 7.415915 2.403196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899464 0.000000 3 F 8.709157 5.418592 0.000000 4 O 4.641565 4.240281 4.787496 0.000000 5 N 5.431366 3.904231 5.598983 2.832828 0.000000 6 N 5.897991 5.201977 6.229339 3.087749 1.348211 7 N 7.617664 5.368586 5.632445 4.462111 2.190074 8 N 2.554129 5.259447 7.415671 2.773446 4.359410 9 N 9.344969 12.690848 13.175345 9.030891 10.150115 10 C 7.183259 5.873632 6.196100 4.046333 2.079169 11 C 6.594934 4.059619 5.214791 3.773695 1.345978 12 C 4.082276 3.014366 5.819785 2.420188 1.442809 13 C 4.030447 2.884042 4.877267 1.400384 2.493500 14 C 2.843845 3.001303 5.875587 2.435920 3.841394 15 C 3.714103 3.809497 5.599078 2.948704 5.046149 16 C 1.736434 4.219202 7.160983 2.936182 4.251363 17 C 1.713962 6.321456 9.527364 4.987029 5.904095 18 C 2.541439 6.340812 8.784342 4.085920 5.319629 19 C 8.185960 11.573505 12.272706 7.996026 9.149150 20 C 3.980824 7.627111 9.487867 4.765582 6.028471 21 C 4.697830 8.716340 10.843333 6.088790 7.024727 22 C 6.071532 9.943530 11.643313 6.976343 7.934534 23 C 6.761468 10.213691 11.229747 6.781301 7.979716 24 C 6.292360 9.306072 9.926458 5.622801 7.116183 25 C 4.977435 7.985124 8.984946 4.483998 6.091836 26 C 5.256066 2.374137 3.622685 2.353699 3.021114 27 C 6.417411 3.623392 2.346040 2.642861 3.658167 28 C 7.585883 4.077848 1.340745 4.028136 4.679487 29 C 7.827605 3.615557 2.348916 4.940199 5.158391 30 C 6.911248 2.342795 3.606130 4.791650 4.725799 31 C 5.591028 1.354064 4.064782 3.681010 3.695389 32 H 7.961156 6.948738 6.857906 4.775335 3.121048 33 H 6.793477 3.460640 4.977399 4.253102 2.136264 34 H 4.123364 4.779631 5.735197 0.975461 3.193156 35 H 2.838204 2.280770 6.221135 3.353832 4.118530 36 H 2.449560 7.230843 10.606882 6.051085 6.828125 37 H 4.422071 8.723795 11.369356 6.590013 7.276484 38 H 6.770048 10.806084 12.691782 7.998598 8.785151 39 H 7.118076 9.748705 9.769013 5.809858 7.443278 40 H 4.919148 7.364766 7.974875 3.631058 5.590337 41 H 6.557861 4.511602 2.590678 2.242620 3.761667 42 H 8.861472 4.503951 2.591667 5.984008 6.127532 43 H 7.349195 2.553719 4.506500 5.761040 5.458661 44 H 4.156940 2.309379 6.129583 3.357636 2.073869 45 H 3.483356 3.833424 6.766256 2.730058 2.039104 46 H 4.209359 4.649945 5.476535 2.608508 5.161661 47 H 3.466503 4.391132 6.573764 3.933046 5.952802 48 H 4.608313 3.474434 4.879199 3.346280 5.255589 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409649 6.401528 0.000000 9 N 9.149602 11.217060 7.629068 0.000000 10 C 1.320579 1.357135 5.698273 9.902617 0.000000 11 C 2.202393 1.319529 5.646974 11.309415 2.083591 12 C 2.426119 3.598539 3.370296 10.045092 3.464986 13 C 3.299060 4.401200 2.971501 10.015627 4.285089 14 C 4.598568 5.887864 2.477497 10.048368 5.715636 15 C 5.728487 6.915860 3.170398 10.356446 6.767160 16 C 4.683768 6.410879 1.303406 8.889194 5.954825 17 C 5.986426 8.013303 2.305160 7.757096 7.302854 18 C 5.199791 7.333547 1.377326 6.859997 6.501421 19 C 8.212901 10.341288 6.483990 1.162038 9.051950 20 C 5.586507 7.825179 2.460863 5.391117 6.800045 21 C 6.496920 8.754521 3.730219 4.829993 7.667277 22 C 7.223569 9.472740 4.874599 3.508028 8.282064 23 C 7.153947 9.352101 5.086559 2.591445 8.114429 24 C 6.333329 8.483447 4.247800 3.510766 7.293799 25 C 5.497758 7.681037 2.867044 4.833027 6.595651 26 C 4.046137 4.374285 4.428893 11.355113 4.672018 27 C 4.424985 4.466748 5.189291 11.529594 4.794672 28 C 5.516551 5.054140 6.538650 12.845458 5.653731 29 C 6.208667 5.531391 7.209826 13.931129 6.336020 30 C 5.945535 5.452623 6.688143 13.797030 6.243188 31 C 4.932892 4.895913 5.361837 12.574544 5.462001 32 H 2.099364 2.149294 6.311782 9.590218 1.081614 33 H 3.231099 2.147081 6.148217 12.258984 3.143907 34 H 3.201829 4.964687 1.937979 8.169617 4.325851 35 H 5.080485 6.137188 3.321331 10.944400 6.141040 36 H 6.853711 8.903582 3.348550 7.711440 8.154744 37 H 6.862294 9.081683 4.070847 5.633876 8.060685 38 H 8.054113 10.286658 5.833982 3.487585 9.081678 39 H 6.598378 8.626157 4.888255 3.493139 7.434424 40 H 5.089126 7.160055 2.518047 5.648465 6.162238 41 H 4.207392 4.510710 4.934044 10.724496 4.581894 42 H 7.157966 6.259526 8.283498 14.934045 7.164473 43 H 6.741342 6.134131 7.447122 14.706841 7.016208 44 H 3.253880 3.964115 4.089461 10.979835 4.115340 45 H 2.503602 4.182481 2.757610 9.222776 3.736340 46 H 5.620924 6.929856 2.987803 9.629770 6.638846 47 H 6.624319 7.908855 3.466984 10.530736 7.727014 48 H 6.082200 6.931860 4.177764 11.319924 6.979249 11 12 13 14 15 11 C 0.000000 12 C 2.523569 0.000000 13 C 3.370258 1.552563 0.000000 14 C 4.789203 2.543794 1.564305 0.000000 15 C 5.877243 3.914919 2.558625 1.532847 0.000000 16 C 5.440085 2.965329 2.519974 1.503001 2.479400 17 C 7.201080 4.781601 4.814267 3.912140 4.671084 18 C 6.654103 4.379656 4.269155 3.668532 4.344413 19 C 10.347415 8.967277 8.931530 8.917521 9.256030 20 C 7.363529 5.360691 5.283153 4.931261 5.474572 21 C 8.356910 6.405061 6.528739 6.143634 6.764492 22 C 9.233435 7.485484 7.595826 7.341338 7.878812 23 C 9.229291 7.676557 7.630752 7.540172 7.927119 24 C 8.337911 6.830239 6.598497 6.595052 6.865487 25 C 7.362385 5.630362 5.342167 5.233171 5.556341 26 C 3.298431 2.513576 1.523527 2.534455 2.996351 27 C 3.698456 3.578585 2.531647 3.620542 3.664087 28 C 4.368058 4.719047 3.806486 4.768241 4.659179 29 C 4.692149 5.078044 4.349579 5.121794 5.098809 30 C 4.377425 4.391278 3.848008 4.420006 4.640085 31 C 3.687258 3.108498 2.562035 3.122626 3.617297 32 H 3.127964 4.450961 5.212206 6.617680 7.616833 33 H 1.081243 2.861085 3.568692 4.865850 5.897352 34 H 4.335531 2.645419 1.922151 2.490587 3.086364 35 H 4.918217 2.741258 2.168083 1.093867 2.154942 36 H 8.121794 5.739946 5.873587 4.948499 5.670584 37 H 8.604432 6.557658 6.819677 6.309636 7.042761 38 H 10.074222 8.348365 8.558698 8.273512 8.858482 39 H 8.582867 7.287328 6.940330 7.071505 7.207839 40 H 6.806418 5.139038 4.622420 4.606701 4.783150 41 H 3.970067 3.816286 2.721735 3.860952 3.815911 42 H 5.524750 6.125768 5.433381 6.173122 6.063913 43 H 5.035323 5.072338 4.697070 5.094412 5.353368 44 H 2.733558 1.091619 2.187425 2.819840 4.228801 45 H 3.303255 1.091623 2.176917 2.727264 4.170429 46 H 6.043570 4.214329 2.777251 2.166532 1.092312 47 H 6.835096 4.710518 3.511528 2.171883 1.093110 48 H 5.861843 4.238083 2.825266 2.173078 1.092769 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736331 6.609001 5.697972 0.000000 20 C 3.594305 2.534702 1.469004 4.229085 0.000000 21 C 4.719913 3.027637 2.501792 3.716788 1.401857 22 C 5.975479 4.404659 3.772650 2.451498 2.423131 23 C 6.323197 5.204717 4.268580 1.429408 2.799679 24 C 5.539501 4.941203 3.761912 2.452557 2.423085 25 C 4.156199 3.761362 2.484649 3.718514 1.401197 26 C 3.860870 6.241348 5.754902 10.299053 6.765070 27 C 4.871047 7.235786 6.555913 10.538419 7.375722 28 C 6.125460 8.527671 7.908387 11.874835 8.755638 29 C 6.573443 8.982844 8.551299 12.920843 9.549410 30 C 5.867106 8.209154 7.960239 12.736000 9.093681 31 C 4.524969 6.847030 6.606920 11.493037 7.764081 32 H 6.734755 7.891967 7.002994 8.833018 7.088807 33 H 5.726393 7.627615 7.211637 11.267998 8.068060 34 H 2.449423 4.198628 3.183606 7.107943 3.791403 35 H 2.118424 4.258759 4.329378 9.799963 5.699480 36 H 3.490674 1.080479 2.214036 6.603490 2.937947 37 H 4.826446 2.740037 2.728142 4.582627 2.161684 38 H 6.864457 5.069368 4.647674 2.671689 3.407079 39 H 6.181862 5.880760 4.631888 2.674063 3.406856 40 H 3.775239 4.030595 2.683482 4.593670 2.150349 41 H 4.889201 7.135492 6.279333 9.776345 6.912611 42 H 7.638204 10.049925 9.628217 13.939476 10.620298 43 H 6.511048 8.766987 8.659816 13.627682 9.867905 44 H 3.387562 5.143030 5.010754 9.886222 6.130937 45 H 2.546514 3.913569 3.528529 8.130974 4.476565 46 H 2.764274 4.797626 4.187037 8.566522 5.081478 47 H 2.690364 4.481630 4.391708 9.422107 5.575189 48 H 3.434142 5.704550 5.400858 10.235456 6.522959 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787519 2.425168 1.400515 0.000000 25 C 2.413499 2.788055 2.410887 1.385692 0.000000 26 C 8.037226 9.080056 9.037084 7.928964 6.716745 27 C 8.706961 9.616777 9.374741 8.153594 7.066746 28 C 10.089823 11.000327 10.734773 9.492222 8.429247 29 C 10.846849 11.857051 11.718212 10.530597 9.386331 30 C 10.325548 11.435322 11.459011 10.365918 9.133215 31 C 8.970782 10.103984 10.188217 9.146905 7.882884 32 H 7.861712 8.307925 8.037742 7.274522 6.769149 33 H 9.091131 10.051074 10.100853 9.189814 8.135176 34 H 5.119833 6.011390 5.855897 4.737722 3.548375 35 H 6.800507 8.070182 8.399377 7.541770 6.166713 36 H 2.929313 4.249264 5.271656 5.283901 4.287896 37 H 1.085243 2.133268 3.389016 3.872511 3.401765 38 H 2.147713 1.084690 2.156963 3.407003 3.872708 39 H 3.872271 3.407342 2.156219 1.084764 2.148403 40 H 3.394916 3.872270 3.394847 2.143788 1.084240 41 H 8.261554 9.056713 8.683339 7.410328 6.424781 42 H 11.924525 12.923862 12.756458 11.548444 10.425881 43 H 11.052985 12.215002 12.322073 11.275171 10.009871 44 H 7.096890 8.254981 8.566860 7.787638 6.550957 45 H 5.418816 6.521250 6.821036 6.100082 4.907606 46 H 6.437412 7.422768 7.300725 6.143312 4.914383 47 H 6.772014 7.925758 8.079167 7.113920 5.803921 48 H 7.827755 8.929297 8.928946 7.816102 6.534929 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826196 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724064 2.395132 1.384811 32 H 5.647205 5.636824 6.471289 7.242292 7.251123 33 H 3.123091 3.608460 4.018134 4.037115 3.598050 34 H 3.194382 3.608218 4.993308 5.875294 5.633124 35 H 2.758815 4.037041 4.994121 5.048806 4.095584 36 H 7.295106 8.311705 9.598270 10.022411 9.203771 37 H 8.338206 9.148784 10.518094 11.161031 10.515385 38 H 10.058913 10.640927 12.026491 12.853672 12.385900 39 H 8.153785 8.194023 9.479200 10.610454 10.587414 40 H 5.895895 6.129874 7.470256 8.476678 8.315503 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870302 3.381194 2.164873 1.084472 44 H 2.730379 3.975648 4.912012 4.967091 4.035605 45 H 3.459160 4.487459 5.711463 6.131595 5.426066 46 H 3.320651 3.653162 4.737584 5.443666 5.226034 47 H 4.006115 4.725823 5.640503 5.962568 5.409027 48 H 2.663568 3.188122 3.927912 4.238667 3.852744 31 32 33 34 35 31 C 0.000000 32 H 6.504167 0.000000 33 H 3.107734 4.159383 0.000000 34 H 4.433068 4.956620 4.914219 0.000000 35 H 2.824333 7.117138 4.793908 3.491829 0.000000 36 H 7.844006 8.692562 8.555326 5.240097 5.202169 37 H 9.137891 8.320838 9.275985 5.648740 6.813219 38 H 11.038858 9.063695 10.896964 7.035379 8.940041 39 H 9.445025 7.327726 9.457026 5.023214 8.080630 40 H 7.124006 6.406599 7.537690 2.760436 5.623165 41 H 3.368443 5.282106 4.153939 3.166231 4.518357 42 H 3.389593 8.028355 4.804110 6.929047 6.056314 43 H 2.135144 8.044047 4.123779 6.554276 4.566896 44 H 2.794775 5.150979 2.700699 3.634143 2.571259 45 H 4.099360 4.583051 3.797438 2.546995 3.019465 46 H 4.247878 7.381623 6.215925 2.660788 3.061639 47 H 4.429022 8.571898 6.826814 3.898461 2.516651 48 H 3.068103 7.874344 5.718263 3.755444 2.475613 36 37 38 39 40 36 H 0.000000 37 H 2.308836 0.000000 38 H 4.710669 2.458998 0.000000 39 H 6.298470 4.957222 4.301647 0.000000 40 H 4.759026 4.297641 4.956934 2.475004 0.000000 41 H 8.212489 8.814409 10.102534 7.348737 5.443062 42 H 11.085499 12.244329 13.925676 11.587153 9.496195 43 H 9.711952 11.159217 13.134148 11.549253 9.234228 44 H 6.034594 7.108943 9.064610 8.301762 6.104145 45 H 4.819504 5.519802 7.341669 6.672056 4.591717 46 H 5.809223 6.874060 8.448861 6.369923 4.033755 47 H 5.372330 6.959517 8.856114 7.532502 5.145973 48 H 6.701108 8.107866 9.919502 8.081787 5.695874 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460739 5.966552 4.514996 0.000000 45 H 4.563340 7.190333 6.075223 1.773787 0.000000 46 H 3.492214 6.400037 6.061603 4.762851 4.396054 47 H 4.894154 6.877870 5.989448 4.917826 4.818017 48 H 3.550429 5.136696 4.551158 4.417390 4.731643 46 47 48 46 H 0.000000 47 H 1.776073 0.000000 48 H 1.774023 1.771984 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): 0.2310898 0.0724230 0.0655644 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 3123.0152920499 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1066 RedAO= T EigKep= 1.28D-06 NBF= 1066 NBsUse= 1059 1.00D-06 EigRej= 7.93D-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= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 923. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 2595 2521. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 923. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 3033 2556. Error on total polarization charges = 0.01241 SCF Done: E(RPBE1PBE) = -1794.13551245 A.U. after 15 cycles NFock= 15 Conv=0.36D-08 -V/T= 2.0033 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 0.10712274D+03 NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 2.3741, EpsInf= 2.2383) Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 923. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 2595 2521. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 923. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 3033 2556. 40 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Iteration 1 Dimension 40 NMult 0 NNew 40 CISAX will form 20 AO SS matrices at one time. New state 3 was old state 4 New state 4 was old state 3 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 14 New state 9 was old state 10 New state 10 was old state 11 Iteration 2 Dimension 60 NMult 40 NNew 20 New state 2 was old state 3 New state 3 was old state 2 New state 4 was old state 5 New state 5 was old state 4 New state 10 was old state 11 Iteration 3 Dimension 80 NMult 60 NNew 20 Iteration 4 Dimension 100 NMult 80 NNew 20 Iteration 5 Dimension 118 NMult 100 NNew 18 Iteration 6 Dimension 132 NMult 118 NNew 14 Iteration 7 Dimension 138 NMult 132 NNew 6 Iteration 8 Dimension 140 NMult 138 NNew 2 *********************************************************************** 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 -1.8745 1.1018 -1.5310 7.0715 0.7298 2 -0.1120 -0.2510 0.7457 0.6316 0.0720 3 -0.3451 0.3372 -0.5775 0.5664 0.0653 4 0.0320 -0.4555 0.7294 0.7405 0.0891 5 0.1223 -0.0860 0.1372 0.0412 0.0050 6 0.1280 -0.2935 0.6550 0.5316 0.0668 7 0.2020 -0.2775 0.4720 0.3406 0.0438 8 0.4084 -0.1917 0.2223 0.2530 0.0332 9 -0.2591 0.2256 0.0745 0.1236 0.0163 10 0.0502 0.0323 0.1214 0.0183 0.0024 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.2903 -0.1702 0.2366 0.1692 0.7286 2 0.0199 0.0429 -0.1277 0.0185 0.0722 3 0.0596 -0.0582 0.1000 0.0170 0.0654 4 -0.0048 0.0824 -0.1326 0.0244 0.0901 5 -0.0223 0.0157 -0.0250 0.0014 0.0050 6 -0.0246 0.0559 -0.1246 0.0193 0.0681 7 -0.0390 0.0533 -0.0911 0.0127 0.0438 8 -0.0803 0.0379 -0.0441 0.0098 0.0333 9 0.0512 -0.0446 -0.0151 0.0048 0.0164 10 -0.0090 -0.0039 -0.0236 0.0007 0.0022 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 5.6290 4.6387 -3.4888 2 -2.4601 -0.3858 -0.4798 3 2.1386 1.0791 -0.7071 4 -3.2087 -1.0285 -0.2522 5 -0.5319 -0.3693 0.2701 6 -2.2861 0.1887 0.6482 7 -1.9162 -0.9945 0.4635 8 -1.5445 -1.3578 0.7323 9 0.6164 1.1920 -0.3376 10 0.0605 0.2276 0.3265 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0320 -4.1640 7.8752 3.2904 5.2064 0.0003 2 -0.2992 1.2918 -3.1486 0.4392 0.1808 -1.2617 3 0.1510 -1.5454 2.7758 0.5906 1.1351 0.4757 4 -0.7658 2.4311 -2.0219 0.3524 -0.2056 -1.1646 5 -0.0222 0.3700 -0.9388 -0.2254 -0.4499 0.0188 6 0.0087 2.0743 -1.1679 -0.6803 0.1105 -2.2516 7 -0.2121 1.3370 -2.8889 -0.1502 -1.0020 -0.2051 8 -0.4127 0.8062 -0.8613 -0.9385 -1.4144 0.0016 9 0.1570 -1.2236 -0.2806 0.4761 0.9214 -0.9991 10 -0.0479 -0.0823 -1.0284 -0.1368 0.0288 -0.2296 <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 1 113.4698 69.3571 -94.7091 29.3726 89.67 2 -39.5804 89.7504 -67.3954 -5.7418 90.69 3 -17.1605 53.3422 -60.6202 -8.1462 91.05 4 -158.9455 198.0749 -180.1458 -47.0055 93.91 5 0.2859 -1.8342 -1.0667 -0.8716 91.48 6 15.7275 -101.2936 32.9637 -17.5341 92.43 7 -51.5931 49.2297 -72.7364 -25.0333 94.73 8 20.2116 90.2580 34.1300 48.1999 79.29 9 -25.3776 -13.1524 -20.7918 -19.7739 99.90 10 -9.3299 -16.7089 -6.4328 -10.8239 152.62 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 7461.6689 -3614.2940 -3777.1064 23.4228 2 -194.8300 -68.4640 253.0347 -3.4197 3 521.8965 -257.3111 -288.7806 -8.0651 4 72.6393 -331.2713 130.0853 -42.8489 5 46.0027 -22.4456 -26.2112 -0.8847 6 206.9701 39.1590 -300.2380 -18.0363 7 273.6852 -195.1761 -154.6941 -25.3950 8 446.0856 -184.0629 -115.1187 48.9680 9 112.9477 -190.1428 17.7808 -19.8048 10 -2.1470 -5.2052 -28.0312 -11.7945 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.5441 -0.1875 -0.3622 1.0938 0.7292 2 -0.0022 -0.0108 -0.0952 0.1082 0.0721 3 -0.0206 -0.0196 -0.0578 0.0980 0.0653 4 -0.0002 -0.0375 -0.0967 0.1344 0.0896 5 -0.0027 -0.0013 -0.0034 0.0075 0.0050 6 -0.0031 -0.0164 -0.0816 0.1012 0.0674 7 -0.0079 -0.0148 -0.0430 0.0656 0.0438 8 -0.0328 -0.0073 -0.0098 0.0498 0.0332 9 -0.0133 -0.0101 -0.0011 0.0245 0.0163 10 -0.0005 -0.0001 -0.0029 0.0035 0.0023 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 4.2125 eV 294.32 nm f=0.7298 =0.000 113 -> 114 0.69816 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-DFT) = -1793.98070603 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 4.6542 eV 266.39 nm f=0.0720 =0.000 109 -> 114 0.38353 113 -> 115 0.52179 113 -> 116 0.14830 113 -> 117 -0.18396 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 4.7046 eV 263.54 nm f=0.0653 =0.000 111 -> 114 -0.11895 112 -> 114 0.68286 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 4.9093 eV 252.55 nm f=0.0891 =0.000 109 -> 114 -0.38696 113 -> 115 0.43824 113 -> 116 -0.11286 113 -> 117 0.31980 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 4.9427 eV 250.84 nm f=0.0050 =0.000 111 -> 114 0.69176 112 -> 114 0.12399 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 5.1260 eV 241.87 nm f=0.0668 =0.000 110 -> 118 0.22958 112 -> 115 -0.36706 112 -> 116 0.47267 113 -> 116 -0.19230 113 -> 117 -0.10289 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 5.2449 eV 236.39 nm f=0.0438 =0.000 106 -> 114 -0.22219 110 -> 114 0.60744 112 -> 116 -0.10185 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 5.3490 eV 231.79 nm f=0.0332 =0.000 104 -> 114 -0.13053 105 -> 114 -0.22658 105 -> 115 -0.13150 106 -> 114 0.20246 106 -> 115 0.12034 107 -> 114 -0.11676 109 -> 114 -0.10574 110 -> 114 0.27830 111 -> 115 -0.11076 112 -> 115 0.37416 112 -> 116 0.18051 112 -> 117 0.10505 113 -> 117 -0.13635 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 5.3723 eV 230.78 nm f=0.0163 =0.000 104 -> 114 0.15876 105 -> 114 0.29273 106 -> 114 -0.22862 107 -> 114 0.14987 109 -> 114 0.15138 111 -> 115 -0.12176 112 -> 115 0.37050 112 -> 116 0.14576 112 -> 117 0.10640 113 -> 116 -0.23052 113 -> 117 0.14164 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 5.4266 eV 228.48 nm f=0.0024 =0.000 111 -> 115 -0.10188 112 -> 116 0.13472 113 -> 116 0.34220 113 -> 117 0.26040 113 -> 119 0.45673 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.08263 -24.80477 -24.79330 -19.21454 -14.47837 Alpha occ. eigenvalues -- -14.41387 -14.41060 -14.39142 -14.37932 -10.32989 Alpha occ. eigenvalues -- -10.32493 -10.32247 -10.32094 -10.29251 -10.29178 Alpha occ. eigenvalues -- -10.28384 -10.28176 -10.28029 -10.27498 -10.27251 Alpha occ. eigenvalues -- -10.26981 -10.26852 -10.26698 -10.26153 -10.26046 Alpha occ. eigenvalues -- -10.25582 -10.25576 -10.25322 -10.25212 -10.24905 Alpha occ. eigenvalues -- -10.22707 -8.06572 -6.00214 -5.99858 -5.99616 Alpha occ. eigenvalues -- -1.28480 -1.27617 -1.12261 -1.08250 -1.02774 Alpha occ. eigenvalues -- -0.94849 -0.94278 -0.91949 -0.91864 -0.88058 Alpha occ. eigenvalues -- -0.86463 -0.85261 -0.83822 -0.81487 -0.80330 Alpha occ. eigenvalues -- -0.79451 -0.77550 -0.76770 -0.70836 -0.69542 Alpha occ. eigenvalues -- -0.67966 -0.66915 -0.66125 -0.65421 -0.64027 Alpha occ. eigenvalues -- -0.62557 -0.62321 -0.59507 -0.59176 -0.57922 Alpha occ. eigenvalues -- -0.57123 -0.56727 -0.55384 -0.54741 -0.53015 Alpha occ. eigenvalues -- -0.52065 -0.51528 -0.50921 -0.50141 -0.49993 Alpha occ. eigenvalues -- -0.48929 -0.48725 -0.47632 -0.47367 -0.47127 Alpha occ. eigenvalues -- -0.46299 -0.46144 -0.45803 -0.45478 -0.45074 Alpha occ. eigenvalues -- -0.43924 -0.43527 -0.43020 -0.42508 -0.41609 Alpha occ. eigenvalues -- -0.41051 -0.40565 -0.40289 -0.39528 -0.39113 Alpha occ. eigenvalues -- -0.38719 -0.38669 -0.37757 -0.37401 -0.36779 Alpha occ. eigenvalues -- -0.35779 -0.35448 -0.32784 -0.32591 -0.31359 Alpha occ. eigenvalues -- -0.31169 -0.30913 -0.30274 -0.29677 -0.29038 Alpha occ. eigenvalues -- -0.27942 -0.26877 -0.25661 Alpha virt. eigenvalues -- -0.07883 -0.04979 -0.03759 -0.03133 -0.01828 Alpha virt. eigenvalues -- -0.01330 -0.00909 -0.00127 0.00431 0.00802 Alpha virt. eigenvalues -- 0.01060 0.01297 0.01636 0.01994 0.02420 Alpha virt. eigenvalues -- 0.02577 0.02885 0.02994 0.03138 0.03304 Alpha virt. eigenvalues -- 0.03782 0.04007 0.04692 0.04787 0.05139 Alpha virt. eigenvalues -- 0.05528 0.05733 0.05883 0.06172 0.06674 Alpha virt. eigenvalues -- 0.06926 0.07216 0.07732 0.07939 0.08092 Alpha virt. eigenvalues -- 0.08331 0.08569 0.08708 0.09048 0.09289 Alpha virt. eigenvalues -- 0.09479 0.09751 0.10249 0.10407 0.10548 Alpha virt. eigenvalues -- 0.10713 0.10920 0.11034 0.11340 0.11452 Alpha virt. eigenvalues -- 0.11655 0.12067 0.12214 0.12566 0.12719 Alpha virt. eigenvalues -- 0.12844 0.13012 0.13092 0.13228 0.13277 Alpha virt. eigenvalues -- 0.13525 0.13736 0.13809 0.13974 0.14237 Alpha virt. eigenvalues -- 0.14460 0.14635 0.14735 0.15010 0.15380 Alpha virt. eigenvalues -- 0.15434 0.15752 0.15951 0.16112 0.16296 Alpha virt. eigenvalues -- 0.16463 0.16622 0.16894 0.17158 0.17331 Alpha virt. eigenvalues -- 0.17592 0.17773 0.17877 0.18206 0.18474 Alpha virt. eigenvalues -- 0.18693 0.19063 0.19119 0.19313 0.19458 Alpha virt. eigenvalues -- 0.19649 0.19877 0.20077 0.20662 0.20962 Alpha virt. eigenvalues -- 0.21067 0.21210 0.21438 0.21527 0.21713 Alpha virt. eigenvalues -- 0.22220 0.22258 0.22563 0.22892 0.23214 Alpha virt. eigenvalues -- 0.23585 0.23621 0.23844 0.24034 0.24279 Alpha virt. eigenvalues -- 0.24749 0.24972 0.25077 0.25328 0.25505 Alpha virt. eigenvalues -- 0.25549 0.25750 0.26037 0.26265 0.26453 Alpha virt. eigenvalues -- 0.26688 0.26845 0.26981 0.27292 0.27367 Alpha virt. eigenvalues -- 0.27474 0.27805 0.27860 0.28152 0.28350 Alpha virt. eigenvalues -- 0.28515 0.28750 0.28820 0.29033 0.29272 Alpha virt. eigenvalues -- 0.29597 0.29724 0.30056 0.30275 0.30326 Alpha virt. eigenvalues -- 0.30697 0.30912 0.31005 0.31428 0.31674 Alpha virt. eigenvalues -- 0.31746 0.32040 0.32158 0.32564 0.32844 Alpha virt. eigenvalues -- 0.33402 0.33683 0.33909 0.34132 0.34317 Alpha virt. eigenvalues -- 0.34610 0.34934 0.35053 0.35476 0.35711 Alpha virt. eigenvalues -- 0.36263 0.36343 0.36595 0.37005 0.37287 Alpha virt. eigenvalues -- 0.37539 0.38162 0.38359 0.38558 0.38966 Alpha virt. eigenvalues -- 0.39179 0.39335 0.39795 0.40089 0.40529 Alpha virt. eigenvalues -- 0.40823 0.41258 0.41372 0.41607 0.41891 Alpha virt. eigenvalues -- 0.41989 0.42163 0.42609 0.42998 0.43295 Alpha virt. eigenvalues -- 0.43770 0.43873 0.44346 0.44780 0.45322 Alpha virt. eigenvalues -- 0.45564 0.45713 0.45865 0.46428 0.46793 Alpha virt. eigenvalues -- 0.47025 0.47432 0.47521 0.47822 0.48253 Alpha virt. eigenvalues -- 0.48479 0.48633 0.49004 0.49504 0.49787 Alpha virt. eigenvalues -- 0.50028 0.50244 0.50417 0.51189 0.51408 Alpha virt. eigenvalues -- 0.51551 0.51988 0.52216 0.52639 0.52882 Alpha virt. eigenvalues -- 0.53540 0.54063 0.54094 0.54603 0.55137 Alpha virt. eigenvalues -- 0.55460 0.55622 0.56206 0.56456 0.56642 Alpha virt. eigenvalues -- 0.56919 0.57028 0.58093 0.58483 0.58583 Alpha virt. eigenvalues -- 0.59129 0.59651 0.59874 0.59969 0.60407 Alpha virt. eigenvalues -- 0.60488 0.60751 0.61235 0.61618 0.62269 Alpha virt. eigenvalues -- 0.62509 0.62597 0.62688 0.63423 0.63903 Alpha virt. eigenvalues -- 0.64092 0.64138 0.64634 0.65094 0.65379 Alpha virt. eigenvalues -- 0.65810 0.66102 0.66207 0.66581 0.66973 Alpha virt. eigenvalues -- 0.67405 0.67684 0.68006 0.68151 0.68473 Alpha virt. eigenvalues -- 0.68718 0.69178 0.69564 0.69850 0.69941 Alpha virt. eigenvalues -- 0.70400 0.71008 0.71311 0.71428 0.72286 Alpha virt. eigenvalues -- 0.72680 0.72980 0.73185 0.73384 0.74084 Alpha virt. eigenvalues -- 0.74212 0.74435 0.74572 0.74771 0.75072 Alpha virt. eigenvalues -- 0.75300 0.75815 0.76089 0.76698 0.76852 Alpha virt. eigenvalues -- 0.77092 0.77188 0.77720 0.78203 0.78391 Alpha virt. eigenvalues -- 0.78500 0.78877 0.79175 0.79453 0.79875 Alpha virt. eigenvalues -- 0.80218 0.80542 0.81086 0.81420 0.81749 Alpha virt. eigenvalues -- 0.81895 0.82409 0.82541 0.82753 0.82968 Alpha virt. eigenvalues -- 0.83404 0.83904 0.84400 0.84483 0.84743 Alpha virt. eigenvalues -- 0.85347 0.85632 0.86163 0.86348 0.87001 Alpha virt. eigenvalues -- 0.87289 0.87923 0.88262 0.88333 0.88647 Alpha virt. eigenvalues -- 0.89201 0.89284 0.89605 0.89855 0.90149 Alpha virt. eigenvalues -- 0.90608 0.90786 0.91017 0.91314 0.91682 Alpha virt. eigenvalues -- 0.91780 0.92048 0.92694 0.93126 0.93287 Alpha virt. eigenvalues -- 0.93615 0.93851 0.94343 0.95017 0.95181 Alpha virt. eigenvalues -- 0.95428 0.95533 0.95770 0.96344 0.96755 Alpha virt. eigenvalues -- 0.96970 0.97332 0.98047 0.98175 0.98426 Alpha virt. eigenvalues -- 0.99089 0.99569 0.99768 1.00069 1.00334 Alpha virt. eigenvalues -- 1.00578 1.00916 1.01293 1.01851 1.02387 Alpha virt. eigenvalues -- 1.03070 1.03321 1.03498 1.04125 1.04490 Alpha virt. eigenvalues -- 1.05248 1.05411 1.05797 1.06008 1.06505 Alpha virt. eigenvalues -- 1.06655 1.07581 1.07901 1.08275 1.08617 Alpha virt. eigenvalues -- 1.09328 1.10160 1.10308 1.10799 1.11090 Alpha virt. eigenvalues -- 1.11324 1.12013 1.12269 1.12849 1.12935 Alpha virt. eigenvalues -- 1.13880 1.14701 1.15620 1.15950 1.16587 Alpha virt. eigenvalues -- 1.16763 1.17337 1.17658 1.18295 1.18955 Alpha virt. eigenvalues -- 1.19207 1.19339 1.20302 1.20613 1.21242 Alpha virt. eigenvalues -- 1.21579 1.21613 1.22764 1.23319 1.23485 Alpha virt. eigenvalues -- 1.23977 1.24796 1.25095 1.25918 1.26055 Alpha virt. eigenvalues -- 1.26727 1.27323 1.27536 1.27951 1.28617 Alpha virt. eigenvalues -- 1.29850 1.30303 1.30447 1.31312 1.31517 Alpha virt. eigenvalues -- 1.32440 1.33275 1.34125 1.34402 1.34669 Alpha virt. eigenvalues -- 1.35042 1.35688 1.35943 1.36880 1.37362 Alpha virt. eigenvalues -- 1.37550 1.39293 1.39623 1.39779 1.40288 Alpha virt. eigenvalues -- 1.40980 1.41892 1.42091 1.42766 1.43061 Alpha virt. eigenvalues -- 1.43955 1.44268 1.44567 1.44797 1.45242 Alpha virt. eigenvalues -- 1.46237 1.46431 1.46565 1.47233 1.48008 Alpha virt. eigenvalues -- 1.48561 1.48818 1.49965 1.50140 1.50873 Alpha virt. eigenvalues -- 1.51085 1.52349 1.52465 1.53136 1.53227 Alpha virt. eigenvalues -- 1.53764 1.54112 1.54987 1.56968 1.57127 Alpha virt. eigenvalues -- 1.57933 1.58218 1.58673 1.58834 1.60093 Alpha virt. eigenvalues -- 1.61055 1.61319 1.62076 1.63321 1.64482 Alpha virt. eigenvalues -- 1.65182 1.65657 1.67379 1.67826 1.67970 Alpha virt. eigenvalues -- 1.68838 1.69409 1.69996 1.71841 1.72061 Alpha virt. eigenvalues -- 1.72275 1.73278 1.73566 1.74401 1.74819 Alpha virt. eigenvalues -- 1.76570 1.77568 1.78421 1.78568 1.80124 Alpha virt. eigenvalues -- 1.80422 1.80544 1.81298 1.82352 1.82999 Alpha virt. eigenvalues -- 1.84186 1.85052 1.85746 1.86832 1.87380 Alpha virt. eigenvalues -- 1.88108 1.88635 1.89466 1.89709 1.90877 Alpha virt. eigenvalues -- 1.91119 1.91792 1.93511 1.94947 1.96626 Alpha virt. eigenvalues -- 1.97231 1.97540 1.99613 2.00403 2.00645 Alpha virt. eigenvalues -- 2.00962 2.02030 2.02772 2.03257 2.04993 Alpha virt. eigenvalues -- 2.05482 2.06313 2.06952 2.07304 2.08218 Alpha virt. eigenvalues -- 2.08982 2.09478 2.10484 2.10947 2.11583 Alpha virt. eigenvalues -- 2.12460 2.13876 2.15328 2.16317 2.17459 Alpha virt. eigenvalues -- 2.17673 2.18638 2.19572 2.19919 2.20946 Alpha virt. eigenvalues -- 2.22557 2.24270 2.25979 2.26488 2.27869 Alpha virt. eigenvalues -- 2.28407 2.30435 2.31370 2.31814 2.32305 Alpha virt. eigenvalues -- 2.34069 2.35122 2.36615 2.37499 2.38106 Alpha virt. eigenvalues -- 2.38874 2.39803 2.40844 2.42093 2.42596 Alpha virt. eigenvalues -- 2.43675 2.45941 2.46342 2.46933 2.48385 Alpha virt. eigenvalues -- 2.48859 2.50879 2.51218 2.52063 2.53780 Alpha virt. eigenvalues -- 2.54579 2.55024 2.55687 2.56716 2.56951 Alpha virt. eigenvalues -- 2.58553 2.60032 2.61586 2.62366 2.63061 Alpha virt. eigenvalues -- 2.65020 2.66001 2.67708 2.68828 2.69043 Alpha virt. eigenvalues -- 2.70442 2.71246 2.72296 2.75457 2.76451 Alpha virt. eigenvalues -- 2.78179 2.80386 2.80807 2.83889 2.84835 Alpha virt. eigenvalues -- 2.85692 2.86842 2.89974 2.90433 2.90946 Alpha virt. eigenvalues -- 2.91161 2.91626 2.92464 2.92834 2.93810 Alpha virt. eigenvalues -- 2.94288 2.95420 2.96090 2.96888 2.97720 Alpha virt. eigenvalues -- 2.97939 2.98347 2.99310 2.99779 3.00556 Alpha virt. eigenvalues -- 3.03455 3.03815 3.05361 3.05593 3.06349 Alpha virt. eigenvalues -- 3.08760 3.09225 3.10451 3.11499 3.12138 Alpha virt. eigenvalues -- 3.13046 3.14700 3.15216 3.15468 3.16675 Alpha virt. eigenvalues -- 3.16962 3.17618 3.18760 3.19932 3.20410 Alpha virt. eigenvalues -- 3.20753 3.21544 3.23242 3.24426 3.25022 Alpha virt. eigenvalues -- 3.25830 3.27294 3.28338 3.28883 3.29722 Alpha virt. eigenvalues -- 3.30868 3.31336 3.31387 3.32782 3.33225 Alpha virt. eigenvalues -- 3.34828 3.34962 3.35406 3.36434 3.37473 Alpha virt. eigenvalues -- 3.37578 3.38125 3.38701 3.39948 3.41154 Alpha virt. eigenvalues -- 3.41560 3.41993 3.42311 3.42750 3.42929 Alpha virt. eigenvalues -- 3.43905 3.44046 3.45539 3.45958 3.46221 Alpha virt. eigenvalues -- 3.46866 3.47488 3.47745 3.48651 3.49236 Alpha virt. eigenvalues -- 3.49712 3.49945 3.50755 3.51297 3.51500 Alpha virt. eigenvalues -- 3.52375 3.53559 3.54395 3.54693 3.55713 Alpha virt. eigenvalues -- 3.56211 3.56761 3.57230 3.58126 3.59252 Alpha virt. eigenvalues -- 3.59907 3.60036 3.60406 3.61107 3.61707 Alpha virt. eigenvalues -- 3.61794 3.62051 3.62967 3.63465 3.63768 Alpha virt. eigenvalues -- 3.65018 3.65279 3.65817 3.66142 3.67216 Alpha virt. eigenvalues -- 3.67297 3.67633 3.68282 3.69166 3.69393 Alpha virt. eigenvalues -- 3.70419 3.70991 3.71181 3.71545 3.72448 Alpha virt. eigenvalues -- 3.73567 3.73735 3.73813 3.74266 3.75646 Alpha virt. eigenvalues -- 3.75803 3.77341 3.78553 3.79122 3.79451 Alpha virt. eigenvalues -- 3.79854 3.80321 3.81124 3.81957 3.82759 Alpha virt. eigenvalues -- 3.83581 3.84830 3.85912 3.86164 3.87075 Alpha virt. eigenvalues -- 3.87755 3.89254 3.89714 3.90017 3.90436 Alpha virt. eigenvalues -- 3.91681 3.91811 3.93396 3.94071 3.94934 Alpha virt. eigenvalues -- 3.95312 3.96947 3.98951 4.00342 4.00526 Alpha virt. eigenvalues -- 4.03006 4.03518 4.04281 4.04499 4.05972 Alpha virt. eigenvalues -- 4.06973 4.07937 4.08972 4.09121 4.10064 Alpha virt. eigenvalues -- 4.10590 4.10754 4.11624 4.13163 4.14255 Alpha virt. eigenvalues -- 4.15138 4.15549 4.17856 4.18457 4.19327 Alpha virt. eigenvalues -- 4.20577 4.22112 4.22267 4.23873 4.25477 Alpha virt. eigenvalues -- 4.27538 4.27822 4.32611 4.34679 4.35619 Alpha virt. eigenvalues -- 4.38903 4.42140 4.44776 4.46216 4.53383 Alpha virt. eigenvalues -- 4.53896 4.54794 4.56910 4.59436 4.61734 Alpha virt. eigenvalues -- 4.68362 4.70552 4.71683 4.79270 4.82422 Alpha virt. eigenvalues -- 4.83978 4.84313 4.84591 4.87184 4.89576 Alpha virt. eigenvalues -- 4.92297 4.98982 5.01932 5.04676 5.05813 Alpha virt. eigenvalues -- 5.08328 5.09768 5.10608 5.12902 5.14183 Alpha virt. eigenvalues -- 5.14505 5.15994 5.17834 5.19747 5.21461 Alpha virt. eigenvalues -- 5.24180 5.25030 5.29459 5.31188 5.32137 Alpha virt. eigenvalues -- 5.35815 5.38231 5.40257 5.44577 5.50457 Alpha virt. eigenvalues -- 5.55458 5.57861 5.64503 5.66229 5.73723 Alpha virt. eigenvalues -- 5.78254 5.83822 5.98933 6.01344 6.41331 Alpha virt. eigenvalues -- 6.48215 6.56139 6.67416 6.83590 6.89365 Alpha virt. eigenvalues -- 7.03602 7.16464 7.20468 7.31752 7.55197 Alpha virt. eigenvalues -- 8.21457 8.28441 8.29193 8.29985 8.32448 Alpha virt. eigenvalues -- 8.33035 8.37822 8.38336 8.39626 8.40260 Alpha virt. eigenvalues -- 8.42695 8.44050 8.45009 8.46045 8.46417 Alpha virt. eigenvalues -- 8.49379 8.51866 8.52732 8.53122 8.53975 Alpha virt. eigenvalues -- 8.54791 8.55581 8.56559 8.57978 8.58500 Alpha virt. eigenvalues -- 8.59553 8.60897 8.61637 8.62838 8.65178 Alpha virt. eigenvalues -- 8.69008 8.69691 8.70231 8.72073 8.72717 Alpha virt. eigenvalues -- 8.74055 8.74244 8.77482 8.78607 8.79425 Alpha virt. eigenvalues -- 8.80521 8.81787 8.82462 8.84751 8.87355 Alpha virt. eigenvalues -- 8.87711 8.89722 8.91137 8.93662 8.94310 Alpha virt. eigenvalues -- 8.98425 9.01142 9.11836 9.18747 9.22759 Alpha virt. eigenvalues -- 9.25082 9.28993 9.32043 9.54586 9.62342 Alpha virt. eigenvalues -- 9.79725 9.84293 17.43837 17.83108 17.94591 Alpha virt. eigenvalues -- 23.81021 23.84055 23.96906 24.02193 24.09013 Alpha virt. eigenvalues -- 24.11014 24.13004 24.14068 24.14647 24.16631 Alpha virt. eigenvalues -- 24.17439 24.18374 24.19625 24.21518 24.24874 Alpha virt. eigenvalues -- 24.27128 24.28941 24.29897 24.31145 24.35751 Alpha virt. eigenvalues -- 24.36199 24.39601 35.73898 35.75564 35.85755 Alpha virt. eigenvalues -- 35.86824 35.99600 50.31881 67.02640 67.06295 Alpha virt. eigenvalues -- 189.63447 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 19.347082 -0.007117 0.000012 0.015964 -0.016789 -0.005070 2 F -0.007117 9.256210 0.000181 -0.004495 -0.001009 -0.001628 3 F 0.000012 0.000181 9.335734 0.003063 0.000680 0.000115 4 O 0.015964 -0.004495 0.003063 8.451230 0.052253 -0.024791 5 N -0.016789 -0.001009 0.000680 0.052253 6.909071 -0.345966 6 N -0.005070 -0.001628 0.000115 -0.024791 -0.345966 7.533267 7 N 0.000143 -0.000213 0.000956 -0.005120 0.097801 -0.038444 8 N -0.224329 0.000096 -0.000029 0.022753 -0.013539 0.011280 9 N 0.000061 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.007082 -0.002490 0.001086 0.016890 0.033766 0.209916 11 C -0.011738 -0.007726 -0.012057 -0.029542 0.204653 -0.120251 12 C 0.239814 -0.086629 -0.001520 -0.047100 -0.593654 -0.065593 13 C 0.172871 -0.117080 -0.037403 0.153101 -0.075857 -0.011775 14 C 0.237790 -0.030713 0.004228 -0.106560 -0.002657 -0.008206 15 C -0.177504 -0.028469 -0.004169 0.119139 -0.001533 0.002086 16 C -1.849792 0.028942 0.000219 -0.007190 0.013641 0.002825 17 C -3.722578 -0.002111 -0.000004 -0.066828 0.001943 0.019570 18 C 3.119440 0.005151 0.000014 -0.025359 0.007562 -0.010652 19 C -0.017765 -0.000000 -0.000000 -0.000274 -0.000243 0.000226 20 C 0.316912 -0.000041 -0.000002 0.015014 0.000477 -0.000061 21 C -0.249139 -0.000024 -0.000000 0.001004 -0.000164 0.001726 22 C -0.033818 -0.000002 -0.000000 0.003147 -0.000319 0.000165 23 C -0.041235 -0.000001 0.000000 0.001002 -0.000951 0.000685 24 C -0.064958 -0.000002 0.000002 -0.009869 0.001803 -0.001693 25 C 0.362665 0.000080 -0.000002 0.023018 -0.001723 -0.006077 26 C -0.031275 0.036009 -0.063734 -0.049635 0.086648 0.067182 27 C 0.055746 0.022090 -0.027569 -0.039798 0.188209 0.051263 28 C 0.023140 -0.003355 0.270012 0.076421 0.061506 -0.003290 29 C -0.006754 0.088732 -0.178399 0.028395 0.032650 0.011938 30 C -0.029246 0.028749 0.031032 -0.012493 0.033639 -0.016159 31 C -0.116591 0.133593 0.021661 -0.055467 0.097645 -0.011116 32 H 0.000522 -0.000058 -0.000018 0.001535 0.022634 -0.052969 33 H -0.000502 0.003122 -0.001268 -0.001395 -0.084895 0.012726 34 H 0.005035 -0.001995 0.000586 0.025392 -0.096301 0.122873 35 H -0.176827 0.021299 0.000182 -0.012823 -0.001311 -0.006448 36 H -0.217169 -0.000038 -0.000000 -0.000211 -0.000893 0.000645 37 H 0.017822 0.000003 0.000000 -0.000266 0.000240 -0.000179 38 H 0.000366 -0.000000 -0.000000 0.000032 0.000008 0.000007 39 H 0.000192 0.000000 -0.000000 -0.000326 -0.000106 0.000436 40 H 0.001698 0.000049 -0.000010 0.001613 0.004758 -0.009767 41 H -0.000209 -0.001435 -0.027095 -0.002686 0.017389 -0.017836 42 H 0.000019 -0.001579 -0.014612 -0.000572 0.000037 -0.000198 43 H 0.001152 -0.025602 -0.001599 0.000146 -0.001646 0.000292 44 H -0.000556 0.004684 -0.000176 0.005485 0.024550 -0.018363 45 H -0.106663 -0.004505 0.000050 0.004183 -0.107464 0.053424 46 H -0.005833 -0.001492 0.000880 -0.015943 -0.002686 0.002142 47 H -0.007921 0.000432 -0.000236 -0.001117 -0.000275 0.000567 48 H 0.001873 0.003138 -0.001562 0.007141 0.001743 -0.002251 7 8 9 10 11 12 1 S 0.000143 -0.224329 0.000061 0.007082 -0.011738 0.239814 2 F -0.000213 0.000096 0.000000 -0.002490 -0.007726 -0.086629 3 F 0.000956 -0.000029 0.000000 0.001086 -0.012057 -0.001520 4 O -0.005120 0.022753 0.000000 0.016890 -0.029542 -0.047100 5 N 0.097801 -0.013539 0.000000 0.033766 0.204653 -0.593654 6 N -0.038444 0.011280 0.000000 0.209916 -0.120251 -0.065593 7 N 6.999225 -0.000388 0.000000 0.279301 0.052479 0.072047 8 N -0.000388 7.127002 0.000041 0.002267 0.001694 0.187898 9 N 0.000000 0.000041 7.051997 0.000000 -0.000000 -0.000003 10 C 0.279301 0.002267 0.000000 5.101877 -0.297408 -0.097929 11 C 0.052479 0.001694 -0.000000 -0.297408 6.532962 -1.293404 12 C 0.072047 0.187898 -0.000003 -0.097929 -1.293404 14.728878 13 C 0.008520 0.021408 -0.000007 -0.010592 0.319523 -2.760882 14 C 0.011737 -0.326082 0.000027 -0.032364 -0.058475 0.698995 15 C 0.001358 0.132919 -0.000000 0.002457 -0.021873 -0.227022 16 C 0.004537 0.377700 -0.000185 -0.020406 0.019840 0.114695 17 C -0.000614 0.124033 -0.000204 -0.006696 0.010051 -0.074520 18 C 0.001206 -0.292855 -0.004631 0.003841 -0.017770 -0.181211 19 C -0.000004 -0.002668 -0.436928 -0.000222 0.000085 0.001306 20 C 0.000135 -0.229079 0.034503 -0.000597 -0.000482 0.004330 21 C -0.000080 -0.105302 0.003058 -0.000835 0.000481 -0.003322 22 C -0.000014 -0.032097 -0.057243 -0.000128 0.000247 0.005249 23 C 0.000003 0.018776 0.742247 -0.000139 -0.000134 0.007008 24 C -0.000017 0.047885 -0.030835 -0.000881 0.001410 -0.003557 25 C -0.000042 0.124472 0.005651 0.003660 -0.000800 0.034437 26 C -0.017080 0.036979 -0.000003 0.048834 0.257154 -2.078818 27 C -0.006535 -0.021285 0.000000 0.040777 0.002552 -1.551895 28 C 0.018181 -0.003871 0.000000 0.021037 -0.170801 0.270454 29 C -0.009398 0.001084 -0.000000 -0.001131 0.075814 -0.297480 30 C 0.004640 -0.005595 0.000000 -0.000066 -0.020852 -0.541377 31 C -0.003671 0.009289 -0.000000 -0.001182 0.006991 -0.823695 32 H -0.025473 0.000278 0.000000 0.415652 -0.040045 0.061771 33 H -0.019902 0.000152 0.000000 -0.033252 0.385625 0.141237 34 H 0.000113 0.000848 -0.000023 -0.004354 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0.000432 0.003138 3 F -0.001599 -0.000176 0.000050 0.000880 -0.000236 -0.001562 4 O 0.000146 0.005485 0.004183 -0.015943 -0.001117 0.007141 5 N -0.001646 0.024550 -0.107464 -0.002686 -0.000275 0.001743 6 N 0.000292 -0.018363 0.053424 0.002142 0.000567 -0.002251 7 N 0.000242 -0.006116 0.005517 -0.000051 0.000068 0.000227 8 N -0.000192 0.017759 -0.046870 -0.016803 0.012172 0.009880 9 N -0.000000 -0.000000 -0.000006 0.000001 0.000000 -0.000000 10 C -0.000149 0.002331 -0.035907 -0.001536 0.000269 0.001205 11 C 0.000657 0.039270 0.019451 0.005600 -0.001007 -0.009253 12 C 0.004083 0.470904 0.164433 -0.021660 -0.032974 0.021852 13 C 0.009310 -0.183074 -0.076365 -0.014738 -0.014849 0.008766 14 C -0.001923 0.027708 0.110199 0.000204 -0.099329 -0.162252 15 C 0.003640 0.005839 -0.082546 0.317488 0.547568 0.518459 16 C -0.003216 -0.007319 0.274156 0.046990 0.004455 -0.101746 17 C -0.000076 -0.007921 0.077892 -0.004954 0.017347 -0.011188 18 C -0.000557 0.004025 -0.116733 -0.021790 -0.044618 0.007102 19 C 0.000000 0.000073 0.001669 0.000081 -0.000007 -0.000012 20 C -0.000023 -0.001460 0.007209 -0.002405 -0.004218 0.002917 21 C -0.000015 -0.000775 -0.000805 0.002169 -0.002328 0.000247 22 C -0.000001 -0.000160 -0.001637 0.000661 -0.000266 0.000089 23 C 0.000000 0.000000 0.004767 0.001090 -0.000206 -0.000142 24 C 0.000006 0.000629 0.005871 -0.000121 0.002046 -0.001657 25 C 0.000027 0.001001 -0.015870 0.006358 0.001786 -0.002318 26 C -0.003277 -0.018444 -0.079498 0.045690 0.022893 0.007645 27 C 0.011480 -0.020566 0.013378 0.012619 -0.002762 0.031009 28 C -0.004556 -0.002633 0.006019 -0.009578 -0.009869 -0.002887 29 C -0.114877 0.007679 -0.000964 -0.001534 0.002776 0.011687 30 C 0.377065 0.042033 -0.019698 0.002096 0.005195 0.016233 31 C -0.010027 0.019739 -0.041833 -0.002901 0.016924 0.054082 32 H -0.000040 0.002356 -0.006025 -0.000136 0.000013 0.000046 33 H -0.000115 -0.022472 0.020166 0.000254 -0.000295 -0.000485 34 H 0.000116 -0.007810 0.034895 0.014146 0.000342 -0.007186 35 H -0.006756 -0.025044 0.028210 0.007523 -0.032830 -0.016727 36 H -0.000003 -0.000916 -0.000764 -0.000648 0.001316 -0.000462 37 H 0.000000 0.000227 0.000213 0.000378 -0.000377 0.000020 38 H 0.000000 -0.000008 -0.000134 -0.000041 0.000031 -0.000000 39 H -0.000000 -0.000002 -0.000006 0.000294 -0.000047 -0.000026 40 H 0.000004 0.000927 -0.005359 -0.008222 0.002271 0.001214 41 H 0.001394 0.001057 -0.007596 -0.003140 -0.000109 0.000222 42 H -0.000046 -0.000069 -0.000264 -0.000143 0.000079 -0.000660 43 H 0.706632 -0.003242 0.000819 0.000352 0.000228 -0.001952 44 H -0.003242 0.768753 -0.127709 -0.003935 0.001583 0.004052 45 H 0.000819 -0.127709 0.903966 0.010414 -0.005152 -0.008425 46 H 0.000352 -0.003935 0.010414 0.680518 -0.028364 -0.051597 47 H 0.000228 0.001583 -0.005152 -0.028364 0.626590 -0.007821 48 H -0.001952 0.004052 -0.008425 -0.051597 -0.007821 0.651989 Mulliken charges: 1 1 S -0.806021 2 F -0.302750 3 F -0.299227 4 O -0.508057 5 N 0.454677 6 N -0.326575 7 N -0.426158 8 N -0.007286 9 N -0.297302 10 C 0.358750 11 C 0.207977 12 C -0.534028 13 C 0.015220 14 C -0.062483 15 C -0.457283 16 C 1.216513 17 C 0.699722 18 C -0.329450 19 C -0.822967 20 C 0.864387 21 C -0.221527 22 C -0.343668 23 C 1.214247 24 C -0.526731 25 C 0.028348 26 C 0.560920 27 C -0.315332 28 C -0.074994 29 C 0.185979 30 C -0.381162 31 C 0.195278 32 H -0.021597 33 H 0.003817 34 H 0.537980 35 H 0.078406 36 H -0.001425 37 H -0.002363 38 H 0.038554 39 H 0.053994 40 H -0.051580 41 H 0.001991 42 H 0.062858 43 H 0.062243 44 H 0.006105 45 H 0.151900 46 H 0.062301 47 H 0.030028 48 H 0.027770 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.806021 2 F -0.302750 3 F -0.299227 4 O 0.029924 5 N 0.454677 6 N -0.326575 7 N -0.426158 8 N -0.007286 9 N -0.297302 10 C 0.337153 11 C 0.211794 12 C -0.376023 13 C 0.015220 14 C 0.015923 15 C -0.337184 16 C 1.216513 17 C 0.698297 18 C -0.329450 19 C -0.822967 20 C 0.864387 21 C -0.223890 22 C -0.305113 23 C 1.214247 24 C -0.472737 25 C -0.023232 26 C 0.560920 27 C -0.313340 28 C -0.074994 29 C 0.248837 30 C -0.318919 31 C 0.195278 Electronic spatial extent (au): = 99913.5450 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -10.3130 Y= 0.6131 Z= -2.9809 Tot= 10.7527 Quadrupole moment (field-independent basis, Debye-Ang): XX= -201.8533 YY= -198.1183 ZZ= -232.2528 XY= -84.0541 XZ= -78.5882 YZ= -6.5247 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.8882 YY= 12.6232 ZZ= -21.5113 XY= -84.0541 XZ= -78.5882 YZ= -6.5247 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -294.3797 YYY= -5148.2798 ZZZ= -3893.1683 XYY= -884.2374 XXY= -1686.4668 XXZ= -1206.9119 XZZ= -901.2880 YZZ= -1570.6223 YYZ= -1212.8756 XYZ= -483.4298 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4134.8417 YYYY= -94397.8910 ZZZZ= -58770.6109 XXXY= -2159.6969 XXXZ= -2758.0845 YYYX= -10526.1919 YYYZ= -27371.5192 ZZZX= -11450.9843 ZZZY= -24080.4806 XXYY= -16220.6424 XXZZ= -10802.8949 YYZZ= -21919.8390 XXYZ= -8429.6045 YYXZ= -4354.9835 ZZXY= -4821.6092 N-N= 3.123015292050D+03 E-N=-1.045241043572D+04 KE= 1.788261969705D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RPBE1PBE TD-FC\6-311++G(2d,3p)\C 22H17F2N5O1S1\JACOL\28-Feb-2024\0\\# PBE1PBE/6-311++G(2d,3p) TD=(NStat es=10) nosymm scrf(cpcm, solvent=toluene)\\gaussian input\\0,1\S,0,-2. 961949,7.973212,6.68627\F,0,-2.017048,10.803561,2.800265\F,0,2.367681, 9.393033,-0.053802\O,0,1.083263,8.432205,4.456985\N,0,1.115175,11.1912 54,5.098502\N,0,2.098568,10.919098,5.979718\N,0,2.727771,12.578473,4.5 77369\N,0,-0.485003,7.382061,6.489161\N,0,3.758853,4.215555,11.981483\ C,0,3.039449,11.775691,5.626279\C,0,1.50862,12.177238,4.27104\C,0,-0.1 12512,10.433358,5.107231\C,0,-0.056902,9.194244,4.173445\C,0,-1.349257 ,8.33552,4.372094\C,0,-1.353008,7.109455,3.45211\C,0,-1.469538,7.89008 8,5.802526\C,0,-2.182036,7.279771,8.045881\C,0,-0.861747,7.03628,7.768 038\C,0,2.977925,4.69788,11.26885\C,0,0.125391,6.445016,8.68124\C,0,-0 .11223,6.373113,10.060939\C,0,0.817145,5.799487,10.912009\C,0,2.015262 ,5.289622,10.393448\C,0,2.268023,5.364702,9.017978\C,0,1.32936,5.93764 6,8.174894\C,0,0.057228,9.6511,2.724517\C,0,1.174571,9.30566,1.964305\ C,0,1.282518,9.740925,0.652589\C,0,0.310022,10.521381,0.047562\C,0,-0. 809292,10.873656,0.794\C,0,-0.914876,10.437469,2.104074\H,0,3.984008,1 1.826388,6.150805\H,0,0.881852,12.566866,3.480826\H,0,0.92952,8.01145, 5.323503\H,0,-2.212381,8.964084,4.134462\H,0,-2.732091,7.071791,8.9523 13\H,0,-1.02455,6.785457,10.479743\H,0,0.627198,5.750475,11.978813\H,0 ,3.196459,4.971522,8.617817\H,0,1.520112,5.990652,7.108883\H,0,1.95478 7,8.699932,2.408055\H,0,0.430102,10.84336,-0.980667\H,0,-1.602562,11.4 81859,0.373416\H,0,-0.937594,11.088658,4.821831\H,0,-0.264826,10.10836 5,6.138163\H,0,-0.464715,6.500493,3.634447\H,0,-2.240786,6.49799,3.633 356\H,0,-1.355322,7.415915,2.403196\\Version=ES64L-G16RevA.03\HF=-1794 .1355125\RMSD=3.592e-09\PG=C01 [X(C22H17F2N5O1S1)]\\@ ONE BIG VICE IN A MAN IS APT TO KEEP OUT MANY SMALLER ONES. -- BRET HARTE Job cpu time: 1 days 8 hours 5 minutes 53.7 seconds. Elapsed time: 0 days 8 hours 2 minutes 10.0 seconds. File lengths (MBytes): RWF= 5037 Int= 0 D2E= 0 Chk= 387 Scr= 1 Normal termination of Gaussian 16 at Wed Feb 28 12:20:31 2024.