Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_APFD_chloroform_UV.com Output=isavuconazole_2113413_APFD_chloroform_UV.log Initial command: /opt/g16/l1.exe "/tmp/Gau-99191.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= 99193. 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-Jun-2023 ****************************************** %NProcShared=4 Will use up to 4 processors via shared memory. %mem=3000mb %chk=isavuconazole_2113413_APFD_chloroform_UV.chk ---------------------------------------------------------------------- # APFD/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf=(cpcm, solvent=chlo roform) ---------------------------------------------------------------------- 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=7,74=-44/1,2,3,8; 4//1; 5/5=2,38=5,53=7/2; 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_2113413_APFD_chloroform_UV ---------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 2.1843 5.32727 7.76383 F -0.09105 7.40585 1.28657 F 2.99554 10.13696 4.85487 O 2.69456 5.90334 5.07758 H 1.74405 5.73402 5.02604 N 4.82741 6.20175 1.54202 N 4.81118 8.21207 2.58178 N 4.68098 7.2098 3.47901 N 1.87691 7.70904 8.78121 N -0.08125 9.16675 15.97794 C 4.89879 7.55554 1.43986 C 4.68104 6.02333 2.8413 C 4.40846 7.49151 4.86292 C 2.90447 7.29605 5.17469 C 2.05571 8.087 4.12516 C 1.30261 7.38502 3.18051 C 0.62857 8.09367 2.19439 C 0.63142 9.49279 2.16503 C 1.41403 10.16224 3.08269 C 2.12985 9.47674 4.02408 C 2.54732 7.82495 6.50393 C 2.19339 7.10095 7.62912 C 1.75943 5.4866 9.39235 C 1.64307 6.83117 9.7673 C 1.27826 7.31026 11.10785 C 1.20968 6.44007 12.20494 C 0.85944 6.9135 13.46035 C 0.57399 8.27506 13.63322 C 0.644 9.15532 12.54376 C 0.99466 8.67141 11.29332 C 0.21273 8.7672 14.92626 H 5.02649 8.07273 0.49883 H 4.57297 5.08388 3.36222 H 1.27817 6.30216 3.15169 H -0.02173 10.00132 1.45612 H 2.55726 8.90212 6.63035 H 1.59642 4.60977 10.00516 H 1.44124 5.38607 12.09099 H 0.80931 6.23852 14.30829 H 0.42233 10.20818 12.68434 H 1.05175 9.34184 10.44256 H 4.70667 8.51953 5.05661 H 4.98062 6.81266 5.49997 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184296 5.327270 7.763833 2 9 0 -0.091048 7.405847 1.286571 3 9 0 2.995538 10.136960 4.854866 4 8 0 2.694555 5.903337 5.077580 5 1 0 1.744051 5.734023 5.026044 6 7 0 4.827405 6.201753 1.542021 7 7 0 4.811178 8.212071 2.581782 8 7 0 4.680980 7.209801 3.479011 9 7 0 1.876912 7.709043 8.781206 10 7 0 -0.081251 9.166749 15.977936 11 6 0 4.898788 7.555539 1.439856 12 6 0 4.681041 6.023330 2.841298 13 6 0 4.408459 7.491506 4.862919 14 6 0 2.904470 7.296051 5.174689 15 6 0 2.055713 8.087002 4.125159 16 6 0 1.302612 7.385015 3.180510 17 6 0 0.628567 8.093669 2.194388 18 6 0 0.631419 9.492790 2.165034 19 6 0 1.414028 10.162239 3.082686 20 6 0 2.129850 9.476742 4.024081 21 6 0 2.547318 7.824946 6.503932 22 6 0 2.193390 7.100949 7.629116 23 6 0 1.759426 5.486596 9.392354 24 6 0 1.643066 6.831174 9.767296 25 6 0 1.278259 7.310260 11.107853 26 6 0 1.209677 6.440074 12.204937 27 6 0 0.859439 6.913501 13.460349 28 6 0 0.573987 8.275061 13.633225 29 6 0 0.643997 9.155322 12.543757 30 6 0 0.994658 8.671405 11.293318 31 6 0 0.212725 8.767197 14.926257 32 1 0 5.026486 8.072735 0.498832 33 1 0 4.572971 5.083881 3.362220 34 1 0 1.278174 6.302158 3.151692 35 1 0 -0.021731 10.001321 1.456124 36 1 0 2.557256 8.902120 6.630346 37 1 0 1.596423 4.609768 10.005158 38 1 0 1.441235 5.386069 12.090989 39 1 0 0.809312 6.238523 14.308289 40 1 0 0.422326 10.208177 12.684344 41 1 0 1.051752 9.341836 10.442564 42 1 0 4.706672 8.519531 5.056606 43 1 0 4.980619 6.812662 5.499971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.173046 0.000000 3 F 5.679201 5.451488 0.000000 4 O 2.794311 4.938509 4.250148 0.000000 5 H 2.802633 4.488457 4.580543 0.966841 0.000000 6 N 6.816281 5.070136 5.460452 4.139840 4.675923 7 N 6.486620 5.134140 3.488360 4.004916 4.639225 8 N 5.304437 5.255233 3.647184 2.864988 3.632738 9 N 2.608136 7.754634 4.749974 4.200709 4.244950 10 N 9.345897 14.796522 11.581478 11.712076 11.621500 11 C 7.233694 4.994434 4.684911 4.563053 5.111852 12 C 5.563235 5.205897 4.880300 2.993573 3.671883 13 C 4.248073 5.748319 2.999139 2.346450 3.196002 14 C 3.331429 4.909444 2.860305 1.411788 1.951563 15 C 4.568654 3.623553 2.370247 2.466499 2.538747 16 C 5.100836 2.351537 3.639048 2.780602 2.515281 17 C 6.410302 1.347248 4.105573 4.168772 3.851040 18 C 7.149093 2.376760 3.638572 5.061979 4.853005 19 C 6.773727 3.617869 2.375381 4.874177 4.847128 20 C 5.586307 4.088393 1.369492 3.768020 3.893676 21 C 2.820908 5.861525 2.875018 2.397653 2.683533 22 C 1.778811 6.748296 4.190139 2.862827 2.974286 23 C 1.690556 8.532965 6.613823 4.434570 4.373342 24 C 2.562913 8.675258 6.073662 4.894890 4.867588 25 C 3.991945 9.916739 7.073834 6.352127 6.299991 26 C 4.680985 11.037904 8.419015 7.300148 7.233296 27 C 6.059841 12.220749 9.434402 8.640538 8.562196 28 C 6.762568 12.395066 9.294631 9.128031 9.050386 29 C 6.314600 11.416006 8.100148 8.397856 8.332551 30 C 5.005571 10.144722 6.899640 7.013362 6.961934 31 C 8.186605 13.710820 10.538179 10.552612 10.467059 32 H 8.270179 5.220577 5.230756 5.577555 6.061320 33 H 5.013901 5.608290 5.499990 2.672530 3.345711 34 H 4.800345 2.563508 4.533856 2.423683 2.013210 35 H 8.154784 2.601930 4.546840 6.106278 5.837135 36 H 3.768746 6.148844 2.206638 3.379739 3.643065 37 H 2.425684 9.310176 7.683286 5.211549 5.106596 38 H 4.390886 11.097876 8.794788 7.143268 7.079987 39 H 6.749138 13.104901 10.456797 9.427220 9.342822 40 H 7.151169 11.748440 8.241797 9.030921 8.967417 41 H 4.957317 9.427951 5.969330 6.580663 6.544790 42 H 4.886920 6.202546 2.363209 3.300534 4.066585 43 H 3.892414 6.620152 3.925260 2.496272 3.444335 6 7 8 9 10 6 N 0.000000 7 N 2.263348 0.000000 8 N 2.188500 1.351487 0.000000 9 N 7.961352 6.877195 6.018747 0.000000 10 N 15.533247 14.293502 13.517826 7.599489 0.000000 11 C 1.359511 1.320115 2.079694 7.940448 15.451620 12 C 1.319613 2.207911 1.346993 6.781392 14.322422 13 C 3.587108 2.425898 1.438342 4.670013 12.104030 14 C 4.253404 3.346311 2.457387 3.772718 11.363282 15 C 4.231908 3.160734 2.842361 4.674783 12.092179 16 C 4.063117 3.654112 3.396053 5.639380 12.994759 17 C 4.651362 4.202181 4.342065 6.715093 13.843466 18 C 5.368926 4.391390 4.830892 6.964678 13.835117 19 C 5.450710 3.949011 4.421192 6.221379 13.019767 20 C 4.915585 3.296838 3.456065 5.081238 12.160580 21 C 5.696851 4.545128 3.752474 2.376732 9.923032 22 C 6.693229 5.793357 4.839765 1.340615 8.896309 23 C 8.458822 7.945143 6.817077 2.307938 7.765405 24 C 8.842586 7.973420 6.993912 1.340788 6.855671 25 C 10.263058 9.273007 8.353911 2.435303 5.386328 26 C 11.262439 10.426691 9.422537 3.711795 4.830815 27 C 12.581649 11.646705 10.692010 4.854124 3.507174 28 C 12.984120 11.836053 11.005009 5.055698 2.592704 29 C 12.135183 10.839560 10.111968 4.215281 3.509943 30 C 10.764614 9.521957 8.762913 2.831116 4.832038 31 C 14.388000 13.184840 12.386696 6.453748 1.162795 32 H 2.151383 2.098679 3.121778 8.868473 16.336723 33 H 2.151162 3.232862 2.131863 6.597395 14.053038 34 H 3.898482 4.056437 3.536954 5.833459 13.212360 35 H 6.161024 5.274991 5.830964 7.906719 14.545896 36 H 6.191656 4.684784 4.159935 2.551960 9.716439 37 H 9.197736 8.855380 7.672370 3.343985 7.697710 38 H 11.109105 10.477014 9.380198 4.067024 5.632039 39 H 13.383722 12.546744 11.541510 5.818148 3.486450 40 H 12.633587 11.194115 10.576604 4.857569 3.490832 41 H 10.165399 8.786441 8.136826 2.471237 5.652848 42 H 4.211767 2.496038 2.050575 4.747323 11.942301 43 H 4.007749 3.240815 2.081293 4.604671 11.872321 11 12 13 14 15 11 C 0.000000 12 C 2.087850 0.000000 13 C 3.458596 2.513323 0.000000 14 C 4.241888 3.196989 1.548349 0.000000 15 C 3.946692 3.577623 2.536596 1.564450 0.000000 16 C 3.998929 3.658283 3.533854 2.559417 1.397250 17 C 4.369633 4.596449 4.665966 3.833813 2.400972 18 C 4.742285 5.375307 5.054676 4.364682 2.801240 19 C 4.651594 5.278467 4.389608 3.848757 2.409381 20 C 4.246912 4.453494 3.136379 2.584443 1.395382 21 C 5.589889 4.605810 2.503588 1.474508 2.443135 22 C 6.769990 5.502079 3.565236 2.562794 3.642660 23 C 8.796496 7.193070 5.617190 4.730111 5.881602 24 C 8.970546 7.606008 5.668893 4.785320 5.794919 25 C 10.326595 9.031669 6.987861 6.152008 7.068648 26 C 11.434193 9.995088 8.077310 7.282129 8.289208 27 C 12.697275 11.320834 9.319090 8.542872 9.484406 28 C 12.957618 11.764518 9.603926 8.828162 9.624666 29 C 11.998299 10.965619 8.714054 7.929047 8.602735 30 C 10.657303 9.593663 7.375380 6.555654 7.269791 31 C 14.328654 13.173492 10.977356 10.222663 10.978296 32 H 1.081353 3.131540 4.445789 5.193248 4.687851 33 H 3.148132 1.079631 2.841799 3.310987 3.992167 34 H 4.196450 3.428351 3.760523 2.779421 2.176666 35 H 5.494872 6.313413 6.126337 5.450584 3.886404 36 H 5.851260 5.211025 2.922428 2.195211 2.681776 37 H 9.640933 7.926785 6.531048 5.679836 6.846641 38 H 11.406485 9.821366 8.092112 7.322861 8.433687 39 H 13.566684 12.104895 10.185227 9.430308 10.424324 40 H 12.390065 11.512391 9.189355 8.428312 8.968109 41 H 9.951849 9.053368 6.769316 5.947126 6.518600 42 H 3.747942 3.337554 1.087787 2.181463 2.842931 43 H 4.128329 2.789504 1.092717 2.156355 3.474065 16 17 18 19 20 16 C 0.000000 17 C 1.388871 0.000000 18 C 2.434010 1.399432 0.000000 19 C 2.781179 2.384325 1.379393 0.000000 20 C 2.402344 2.741262 2.387804 1.366943 0.000000 21 C 3.576027 4.725038 5.027764 4.295603 3.008716 22 C 4.545797 5.741989 6.165780 5.536147 4.317952 23 C 6.511504 7.738629 8.340033 7.860843 6.699017 24 C 6.618791 7.744162 8.118006 7.472112 6.341964 25 C 7.927733 8.971382 9.227993 8.517953 7.456452 26 C 9.074240 10.162832 10.509667 9.854529 8.774650 27 C 10.300185 11.329959 11.588307 10.888423 9.860391 28 C 10.515813 11.440405 11.532804 10.750860 9.808180 29 C 9.551867 10.403691 10.384216 9.545611 8.654245 30 C 8.219932 9.124600 9.172360 8.355414 7.401286 31 C 11.876904 12.756451 12.788690 11.985802 11.092171 32 H 4.640215 4.713496 4.910132 4.908379 4.773795 33 H 4.002934 5.097154 6.033868 5.987218 5.069924 34 H 1.083516 2.132588 3.401752 3.863087 3.400647 35 H 3.401830 2.146406 1.089845 2.175546 3.391001 36 H 3.972041 4.904198 4.898648 3.934560 2.702866 37 H 7.373204 8.607116 9.286694 8.876025 7.729506 38 H 9.132997 10.292436 10.772444 10.196179 9.070987 39 H 11.197556 12.256461 12.573008 11.906947 10.862542 40 H 9.953291 10.702937 10.545681 9.652845 8.857245 41 H 7.525258 8.352809 8.289570 7.414318 6.509794 42 H 4.049011 5.000459 5.090787 4.175686 2.936388 43 H 4.385798 5.613218 6.100855 5.457427 4.171625 21 22 23 24 25 21 C 0.000000 22 C 1.384007 0.000000 23 C 3.798899 2.429705 0.000000 24 C 3.529136 2.224286 1.400718 0.000000 25 C 4.803280 3.603177 2.549551 1.469592 0.000000 26 C 6.017359 4.726794 3.020259 2.506567 1.401970 27 C 7.216052 5.984801 4.403932 3.776174 2.422203 28 C 7.411036 6.328533 5.212081 4.262997 2.793626 29 C 6.470859 5.547501 4.963373 3.756133 2.422470 30 C 5.105435 4.162892 3.787023 2.477020 1.402691 31 C 8.790547 7.742589 6.616548 5.692885 4.223534 32 H 6.501454 7.733806 9.821229 9.944518 11.277495 33 H 4.635414 5.285581 6.666388 7.256885 8.706706 34 H 3.894499 4.639290 6.312100 6.646745 8.019774 35 H 6.067700 7.171105 9.302635 9.049694 10.103844 36 H 1.084612 2.091449 4.464418 3.868464 4.921171 37 H 4.847696 3.493985 1.082093 2.234591 2.934250 38 H 6.195704 4.838890 2.719188 2.743832 2.166940 39 H 8.151404 6.875377 5.063055 4.654782 3.407539 40 H 6.956499 6.192484 5.909176 4.626394 3.408206 41 H 4.477778 3.773646 4.057908 2.666283 2.149701 42 H 2.690727 3.866105 6.056704 5.867438 7.059316 43 H 2.820215 3.519235 5.223522 5.417533 6.738206 26 27 28 29 30 26 C 0.000000 27 C 1.386672 0.000000 28 C 2.410661 1.401861 0.000000 29 C 2.794166 2.431526 1.402391 0.000000 30 C 2.419942 2.793660 2.410232 1.385906 0.000000 31 C 3.716853 2.450166 1.429909 2.452130 3.717370 32 H 12.420407 13.664151 13.870038 12.863064 11.538413 33 H 9.557440 10.913755 11.474713 10.784901 9.411534 34 H 9.054555 10.335255 10.688815 9.836341 8.484090 35 H 11.390164 12.426283 12.313271 11.139772 9.978583 36 H 6.241290 7.313421 7.305263 6.220378 4.923236 37 H 2.887667 4.217662 5.257625 5.292793 4.303298 38 H 1.085140 2.132295 3.387755 3.879157 3.410153 39 H 2.150582 1.084947 2.158374 3.413007 3.878572 40 H 3.879221 3.412937 2.158776 1.085084 2.150392 41 H 3.398694 3.878250 3.398027 2.148503 1.084675 42 H 8.225068 9.381014 9.523510 8.542072 7.259386 43 H 7.701649 8.964481 9.365193 8.597050 7.273629 31 32 33 34 35 31 C 0.000000 32 H 15.225149 0.000000 33 H 12.895950 4.163882 0.000000 34 H 12.076919 4.921631 3.519120 0.000000 35 H 13.528581 5.488201 6.994691 4.271828 0.000000 36 H 8.621901 6.661865 5.415044 4.527349 5.884895 37 H 6.589086 10.683057 7.294741 7.066503 10.235880 38 H 4.580394 12.427804 9.278496 8.987594 11.685083 39 H 2.670579 14.555068 11.632487 11.166626 13.417430 40 H 2.673299 13.200193 11.418768 10.337355 11.238901 41 H 4.597573 10.783642 8.981115 7.902387 9.074326 42 H 10.847438 4.590775 3.833081 4.505556 6.125110 43 H 10.742806 5.157643 2.779360 4.413970 7.179398 36 37 38 39 40 36 H 0.000000 37 H 5.544082 0.000000 38 H 6.589897 2.231013 0.000000 39 H 8.312693 4.667903 2.458134 0.000000 40 H 6.550924 6.316544 4.964169 4.306403 0.000000 41 H 4.122244 4.783352 4.303149 4.963180 2.484412 42 H 2.691286 7.031932 8.364461 10.294953 8.910080 43 H 3.393563 6.049978 7.616031 9.762986 9.160937 41 42 43 41 H 0.000000 42 H 6.560729 0.000000 43 H 6.801613 1.784663 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3397143 0.0578700 0.0550342 Standard basis: 6-311++G(2d,3p) (5D, 7F) 987 basis functions, 1469 primitive gaussians, 1047 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.7465460550 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.7017141246 Hartrees. ------------------------------------------------------------------------------ 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= 43. 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 987 RedAO= T EigKep= 1.03D-06 NBF= 987 NBsUse= 981 1.00D-06 EigRej= 6.32D-07 NBFU= 981 ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 3731 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= 36624108. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1961. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2071 308. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1961. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 2548 1763. Restarting incremental Fock formation. Error on total polarization charges = 0.01822 SCF Done: E(RAPFD) = -1753.97719309 A.U. after 21 cycles NFock= 21 Conv=0.72D-08 -V/T= 2.0034 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= -1428 too small for GESVD, short by 6290 words or 6290 for optimal perf. Range of M.O.s used for correlation: 35 981 NBasis= 987 NAE= 108 NBE= 108 NFC= 34 NFV= 0 NROrb= 947 NOA= 74 NOB= 74 NVA= 873 NVB= 873 **** Warning!!: The largest alpha MO coefficient is 0.12460372D+03 **** Warning!!: The smallest alpha delta epsilon is 0.35607887D-01 NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 4.7113, EpsInf= 2.0906) Inv3: Mode=1 IEnd= 36624108. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1961. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2071 308. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1961. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 2548 1763. 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 1 was old state 2 New state 2 was old state 1 New state 9 was old state 12 New state 10 was old state 9 Iteration 2 Dimension 60 NMult 40 NNew 20 Iteration 3 Dimension 80 NMult 60 NNew 20 Iteration 4 Dimension 100 NMult 80 NNew 20 Iteration 5 Dimension 114 NMult 100 NNew 14 *********************************************************************** 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 -0.2767 1.4138 -2.6301 8.9928 0.2183 2 0.0980 -0.3669 1.0008 1.1458 0.0394 3 -0.2150 0.2905 -0.9915 1.1137 0.0542 4 0.5205 0.0972 -1.6379 2.9632 0.1766 5 -0.0628 0.1788 0.1575 0.0607 0.0039 6 0.0151 0.3634 0.0948 0.1413 0.0093 7 0.1086 0.0438 -0.4643 0.2293 0.0168 8 0.0561 -0.0722 -0.0095 0.0085 0.0006 9 -0.1298 -0.0535 0.4185 0.1949 0.0154 10 -0.3027 -0.0622 0.6496 0.5175 0.0421 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0101 -0.0518 0.0960 0.0120 0.2197 2 -0.0053 0.0191 -0.0514 0.0030 0.0391 3 0.0155 -0.0212 0.0724 0.0059 0.0542 4 -0.0466 -0.0088 0.1463 0.0237 0.1764 5 0.0058 -0.0173 -0.0150 0.0006 0.0039 6 -0.0014 -0.0362 -0.0096 0.0014 0.0095 7 -0.0119 -0.0050 0.0512 0.0028 0.0169 8 -0.0062 0.0083 0.0012 0.0001 0.0006 9 0.0150 0.0064 -0.0499 0.0028 0.0155 10 0.0378 0.0075 -0.0792 0.0078 0.0424 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 1.8955 -0.5231 -0.3753 2 -0.7875 0.1698 0.2080 3 1.4713 -0.2740 -0.2677 4 1.9234 -1.3093 0.5404 5 0.3806 0.1004 -0.1160 6 0.5671 0.0195 -0.0780 7 0.8607 -0.3376 0.1011 8 -0.0054 -0.1034 0.1860 9 -0.8914 0.2892 0.2915 10 -1.1835 0.8335 -0.8727 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0775 -1.6638 2.3649 -0.0086 0.3184 0.9744 2 -0.0412 0.5623 -1.2330 0.0081 -0.1573 -0.5796 3 0.1145 -0.5972 1.8529 0.1880 0.2514 0.8452 4 -0.4504 -0.1500 4.6215 -0.7095 -0.1366 2.0290 5 -0.0711 -0.4872 -1.3778 0.0802 0.2594 -0.5822 6 -0.0282 -0.8330 -0.4891 -0.1629 0.0230 -0.7722 7 -0.1027 -0.1418 1.8675 -0.1754 -0.0417 0.6175 8 -0.0532 0.2474 -0.0302 -0.0472 -0.0015 0.0564 9 0.2361 0.1695 -1.0836 0.1781 -0.1560 -0.6235 10 0.4716 0.1870 -1.7184 0.5576 -0.0423 -0.9262 <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 65.0904 -59.1870 193.6477 66.5170 87.32 2 -33.3430 -20.9720 9.1366 -15.0595 94.13 3 25.9928 13.7884 49.2356 29.6722 85.50 4 -57.0217 -5.9505 69.7565 2.2614 89.87 5 12.1009 6.5126 -2.3085 5.4350 76.79 6 8.6610 -1.8836 -12.1007 -1.7744 91.99 7 -7.5079 -11.0868 -3.2629 -7.2859 93.97 8 -2.1108 -0.1456 -1.5021 -1.2528 105.96 9 -61.3677 -84.4093 -9.4298 -51.7356 120.39 10 91.4232 97.1516 -10.9437 59.2104 78.12 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) 1 370.9608 523.0351 -697.9504 65.3485 2 54.5574 44.0453 -147.1727 -16.1900 3 223.6750 56.3001 -187.7047 30.7568 4 -707.9932 89.9650 625.9757 2.6492 5 16.8943 -12.6972 12.9148 5.7040 6 -6.0554 -5.0231 5.2322 -1.9488 7 -66.1073 10.4514 33.1931 -7.4876 8 0.2143 -5.2799 1.2534 -1.2707 9 -81.8312 10.9402 -86.2754 -52.3888 10 -253.3685 36.6390 400.9035 61.3913 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.0028 -0.0732 -0.2525 0.3285 0.2190 2 -0.0005 -0.0070 -0.0514 0.0589 0.0393 3 -0.0033 -0.0062 -0.0718 0.0813 0.0542 4 -0.0243 -0.0009 -0.2396 0.2648 0.1765 5 -0.0004 -0.0031 -0.0024 0.0058 0.0039 6 -0.0000 -0.0132 -0.0009 0.0141 0.0094 7 -0.0013 -0.0002 -0.0238 0.0253 0.0169 8 -0.0003 -0.0006 -0.0000 0.0010 0.0006 9 -0.0019 -0.0003 -0.0209 0.0232 0.0155 10 -0.0114 -0.0005 -0.0514 0.0633 0.0422 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 0.9906 eV 1251.60 nm f=0.2183 =0.000 107 ->109 0.12353 108 ->109 0.79903 108 <-109 -0.40074 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-DFT) = -1753.94078889 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 1.4046 eV 882.67 nm f=0.0394 =0.000 107 ->109 0.69415 108 ->109 -0.14113 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 1.9873 eV 623.88 nm f=0.0542 =0.000 105 ->109 -0.24672 106 ->109 0.65628 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 2.4328 eV 509.63 nm f=0.1766 =0.000 104 ->109 0.18298 105 ->109 0.62427 106 ->109 0.21618 108 ->110 -0.16231 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 2.6171 eV 473.75 nm f=0.0039 =0.000 104 ->109 0.62307 108 ->110 0.31298 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 2.6974 eV 459.65 nm f=0.0093 =0.000 104 ->109 -0.27097 105 ->109 0.19917 106 ->109 0.10915 108 ->110 0.60919 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 2.9949 eV 413.98 nm f=0.0168 =0.000 103 ->109 0.70314 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 3.1143 eV 398.11 nm f=0.0006 =0.000 102 ->109 0.70563 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 3.2336 eV 383.43 nm f=0.0154 =0.000 100 ->109 0.57790 101 ->109 0.39327 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 3.3190 eV 373.56 nm f=0.0421 =0.000 99 ->109 0.10715 100 ->109 -0.38208 101 ->109 0.57589 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.02945 -24.74725 -24.74127 -19.21898 -14.45262 Alpha occ. eigenvalues -- -14.39804 -14.38554 -14.36935 -14.35466 -10.32174 Alpha occ. eigenvalues -- -10.31001 -10.29285 -10.28999 -10.28707 -10.28540 Alpha occ. eigenvalues -- -10.27486 -10.27125 -10.26888 -10.26751 -10.25887 Alpha occ. eigenvalues -- -10.25541 -10.25053 -10.24630 -10.24312 -10.24195 Alpha occ. eigenvalues -- -10.23975 -10.23447 -10.22080 -10.21284 -10.19274 Alpha occ. eigenvalues -- -8.06143 -6.00695 -6.00333 -6.00166 -1.25752 Alpha occ. eigenvalues -- -1.24714 -1.11981 -1.10390 -1.03315 -0.94814 Alpha occ. eigenvalues -- -0.94208 -0.91878 -0.89838 -0.87880 -0.86643 Alpha occ. eigenvalues -- -0.86540 -0.83615 -0.80333 -0.80183 -0.77374 Alpha occ. eigenvalues -- -0.76610 -0.74737 -0.69845 -0.68831 -0.66121 Alpha occ. eigenvalues -- -0.65827 -0.64335 -0.63693 -0.62893 -0.61762 Alpha occ. eigenvalues -- -0.60460 -0.59333 -0.57640 -0.57089 -0.55903 Alpha occ. eigenvalues -- -0.55160 -0.54128 -0.52874 -0.52165 -0.51828 Alpha occ. eigenvalues -- -0.50439 -0.49330 -0.48981 -0.48407 -0.48082 Alpha occ. eigenvalues -- -0.47707 -0.46695 -0.46447 -0.45788 -0.45702 Alpha occ. eigenvalues -- -0.44726 -0.44552 -0.44091 -0.43632 -0.43402 Alpha occ. eigenvalues -- -0.42812 -0.41056 -0.40938 -0.39979 -0.39493 Alpha occ. eigenvalues -- -0.39307 -0.38732 -0.38223 -0.37059 -0.36278 Alpha occ. eigenvalues -- -0.35512 -0.34701 -0.34413 -0.33580 -0.33228 Alpha occ. eigenvalues -- -0.31379 -0.30533 -0.30092 -0.28789 -0.27933 Alpha occ. eigenvalues -- -0.27448 -0.25318 -0.20520 Alpha virt. eigenvalues -- -0.16959 -0.09162 -0.04660 -0.03318 -0.01795 Alpha virt. eigenvalues -- -0.01722 -0.01036 -0.00974 -0.00218 0.00181 Alpha virt. eigenvalues -- 0.00621 0.00931 0.01285 0.01589 0.01872 Alpha virt. eigenvalues -- 0.02065 0.02785 0.03040 0.03203 0.03495 Alpha virt. eigenvalues -- 0.03724 0.04131 0.04317 0.04758 0.05128 Alpha virt. eigenvalues -- 0.05260 0.05578 0.05962 0.06591 0.06640 Alpha virt. eigenvalues -- 0.06964 0.07294 0.07509 0.07872 0.08018 Alpha virt. eigenvalues -- 0.08244 0.08439 0.08943 0.08958 0.09301 Alpha virt. eigenvalues -- 0.09598 0.09799 0.10233 0.10325 0.10545 Alpha virt. eigenvalues -- 0.10869 0.10992 0.11314 0.11358 0.11712 Alpha virt. eigenvalues -- 0.12087 0.12506 0.12615 0.12774 0.12894 Alpha virt. eigenvalues -- 0.13077 0.13230 0.13337 0.13591 0.13643 Alpha virt. eigenvalues -- 0.13802 0.13887 0.14115 0.14464 0.14659 Alpha virt. eigenvalues -- 0.14941 0.14989 0.15223 0.15498 0.15587 Alpha virt. eigenvalues -- 0.15927 0.16002 0.16218 0.16616 0.16822 Alpha virt. eigenvalues -- 0.17064 0.17120 0.17505 0.17964 0.18249 Alpha virt. eigenvalues -- 0.18421 0.18707 0.18969 0.19062 0.19221 Alpha virt. eigenvalues -- 0.19408 0.19757 0.19863 0.20245 0.20471 Alpha virt. eigenvalues -- 0.20666 0.20837 0.21232 0.21507 0.21619 Alpha virt. eigenvalues -- 0.22053 0.22181 0.22553 0.22628 0.22911 Alpha virt. eigenvalues -- 0.23315 0.23474 0.23734 0.23792 0.24187 Alpha virt. eigenvalues -- 0.24390 0.24452 0.24689 0.25062 0.25277 Alpha virt. eigenvalues -- 0.25446 0.25624 0.25675 0.25980 0.26199 Alpha virt. eigenvalues -- 0.26411 0.26790 0.26843 0.27003 0.27395 Alpha virt. eigenvalues -- 0.27612 0.27650 0.27862 0.28340 0.28350 Alpha virt. eigenvalues -- 0.28606 0.28679 0.29241 0.29487 0.29605 Alpha virt. eigenvalues -- 0.29898 0.29969 0.30159 0.30509 0.30624 Alpha virt. eigenvalues -- 0.30931 0.31402 0.31527 0.31755 0.32217 Alpha virt. eigenvalues -- 0.32288 0.32502 0.32870 0.33382 0.33560 Alpha virt. eigenvalues -- 0.34048 0.34270 0.34650 0.34907 0.35269 Alpha virt. eigenvalues -- 0.35623 0.35915 0.36149 0.36497 0.36676 Alpha virt. eigenvalues -- 0.37011 0.37142 0.37399 0.38093 0.38412 Alpha virt. eigenvalues -- 0.38474 0.38747 0.39103 0.39358 0.40038 Alpha virt. eigenvalues -- 0.40488 0.40843 0.41157 0.41264 0.41826 Alpha virt. eigenvalues -- 0.41991 0.42462 0.42868 0.43025 0.43443 Alpha virt. eigenvalues -- 0.43697 0.43904 0.44377 0.44678 0.44961 Alpha virt. eigenvalues -- 0.45171 0.45650 0.46033 0.46527 0.46697 Alpha virt. eigenvalues -- 0.47211 0.47531 0.47825 0.48395 0.48493 Alpha virt. eigenvalues -- 0.48904 0.49175 0.49528 0.50169 0.50444 Alpha virt. eigenvalues -- 0.50609 0.51285 0.51654 0.51854 0.52085 Alpha virt. eigenvalues -- 0.52673 0.52992 0.53386 0.53647 0.53817 Alpha virt. eigenvalues -- 0.54378 0.54751 0.55086 0.55445 0.56308 Alpha virt. eigenvalues -- 0.56600 0.57173 0.57682 0.57728 0.57954 Alpha virt. eigenvalues -- 0.58077 0.58845 0.59070 0.59226 0.59518 Alpha virt. eigenvalues -- 0.59929 0.60486 0.60553 0.60565 0.61213 Alpha virt. eigenvalues -- 0.61830 0.62021 0.62272 0.62703 0.62871 Alpha virt. eigenvalues -- 0.63163 0.64160 0.64273 0.64598 0.64999 Alpha virt. eigenvalues -- 0.65107 0.65429 0.65888 0.66481 0.66812 Alpha virt. eigenvalues -- 0.67046 0.67780 0.67812 0.68062 0.68315 Alpha virt. eigenvalues -- 0.68496 0.69075 0.69288 0.69716 0.70017 Alpha virt. eigenvalues -- 0.70509 0.70711 0.71278 0.71615 0.72092 Alpha virt. eigenvalues -- 0.72267 0.72551 0.72892 0.73404 0.73689 Alpha virt. eigenvalues -- 0.73974 0.74170 0.74701 0.74814 0.75138 Alpha virt. eigenvalues -- 0.75312 0.75639 0.75756 0.76041 0.76554 Alpha virt. eigenvalues -- 0.76929 0.77373 0.77760 0.77877 0.78162 Alpha virt. eigenvalues -- 0.78735 0.78870 0.79227 0.79736 0.80048 Alpha virt. eigenvalues -- 0.80437 0.80674 0.80988 0.81628 0.82001 Alpha virt. eigenvalues -- 0.82574 0.82825 0.83032 0.83253 0.83765 Alpha virt. eigenvalues -- 0.84176 0.84754 0.85286 0.85750 0.86026 Alpha virt. eigenvalues -- 0.86316 0.86698 0.87113 0.87225 0.87957 Alpha virt. eigenvalues -- 0.88073 0.88494 0.88621 0.88994 0.89330 Alpha virt. eigenvalues -- 0.89617 0.89712 0.90293 0.90462 0.90733 Alpha virt. eigenvalues -- 0.91081 0.91283 0.91614 0.92129 0.92589 Alpha virt. eigenvalues -- 0.93097 0.93629 0.94022 0.94327 0.94597 Alpha virt. eigenvalues -- 0.94820 0.95509 0.95702 0.95859 0.96034 Alpha virt. eigenvalues -- 0.96308 0.97118 0.97215 0.97312 0.98025 Alpha virt. eigenvalues -- 0.98773 0.98998 1.00133 1.00300 1.00598 Alpha virt. eigenvalues -- 1.00997 1.01580 1.01769 1.02110 1.02485 Alpha virt. eigenvalues -- 1.02871 1.03519 1.04487 1.04787 1.05194 Alpha virt. eigenvalues -- 1.05730 1.06110 1.06602 1.06933 1.07739 Alpha virt. eigenvalues -- 1.08440 1.09131 1.09408 1.09662 1.09872 Alpha virt. eigenvalues -- 1.10599 1.11036 1.11753 1.12106 1.12848 Alpha virt. eigenvalues -- 1.13317 1.13728 1.14287 1.14917 1.15197 Alpha virt. eigenvalues -- 1.16502 1.17042 1.17497 1.18049 1.18253 Alpha virt. eigenvalues -- 1.18706 1.19310 1.19862 1.20623 1.21445 Alpha virt. eigenvalues -- 1.21736 1.22371 1.22808 1.23010 1.23767 Alpha virt. eigenvalues -- 1.23895 1.24783 1.25392 1.25699 1.27049 Alpha virt. eigenvalues -- 1.27609 1.28249 1.28529 1.28851 1.29449 Alpha virt. eigenvalues -- 1.29990 1.30884 1.31389 1.31953 1.32448 Alpha virt. eigenvalues -- 1.32955 1.33378 1.33866 1.34393 1.35374 Alpha virt. eigenvalues -- 1.36248 1.36521 1.37775 1.39445 1.39788 Alpha virt. eigenvalues -- 1.40606 1.40749 1.41376 1.41749 1.42451 Alpha virt. eigenvalues -- 1.42768 1.43476 1.44194 1.44403 1.44890 Alpha virt. eigenvalues -- 1.45201 1.45842 1.46004 1.46784 1.47284 Alpha virt. eigenvalues -- 1.47518 1.49035 1.49528 1.50562 1.51079 Alpha virt. eigenvalues -- 1.51639 1.52078 1.52864 1.53435 1.54526 Alpha virt. eigenvalues -- 1.55177 1.55502 1.55676 1.56336 1.56678 Alpha virt. eigenvalues -- 1.57611 1.58435 1.59576 1.60383 1.61410 Alpha virt. eigenvalues -- 1.62026 1.62907 1.63431 1.64293 1.66009 Alpha virt. eigenvalues -- 1.66485 1.67545 1.68103 1.69009 1.69298 Alpha virt. eigenvalues -- 1.70265 1.70748 1.72145 1.72758 1.73490 Alpha virt. eigenvalues -- 1.74199 1.74696 1.75524 1.76685 1.76821 Alpha virt. eigenvalues -- 1.78089 1.79084 1.79349 1.80106 1.80789 Alpha virt. eigenvalues -- 1.81405 1.82210 1.84064 1.84282 1.85569 Alpha virt. eigenvalues -- 1.86808 1.87142 1.87856 1.88557 1.88862 Alpha virt. eigenvalues -- 1.90590 1.93028 1.95563 1.96146 1.96436 Alpha virt. eigenvalues -- 1.97271 1.97759 1.98041 1.99590 2.00239 Alpha virt. eigenvalues -- 2.01761 2.02966 2.03938 2.04451 2.04830 Alpha virt. eigenvalues -- 2.05309 2.06187 2.06648 2.07291 2.07692 Alpha virt. eigenvalues -- 2.08989 2.09889 2.11112 2.12542 2.13032 Alpha virt. eigenvalues -- 2.13996 2.14754 2.15008 2.15735 2.16970 Alpha virt. eigenvalues -- 2.18921 2.20487 2.22670 2.23941 2.24821 Alpha virt. eigenvalues -- 2.25749 2.26627 2.29064 2.29989 2.30145 Alpha virt. eigenvalues -- 2.30498 2.32768 2.33294 2.36099 2.37069 Alpha virt. eigenvalues -- 2.38139 2.39904 2.41589 2.43165 2.43733 Alpha virt. eigenvalues -- 2.44717 2.46223 2.47168 2.47487 2.50730 Alpha virt. eigenvalues -- 2.51354 2.52786 2.53672 2.54919 2.55194 Alpha virt. eigenvalues -- 2.56311 2.57889 2.59684 2.60528 2.62917 Alpha virt. eigenvalues -- 2.65436 2.65543 2.66808 2.68431 2.70375 Alpha virt. eigenvalues -- 2.70722 2.73000 2.73554 2.76477 2.77344 Alpha virt. eigenvalues -- 2.79227 2.80090 2.82404 2.82811 2.83404 Alpha virt. eigenvalues -- 2.83549 2.85789 2.87654 2.88325 2.89221 Alpha virt. eigenvalues -- 2.90192 2.90387 2.91157 2.91832 2.92228 Alpha virt. eigenvalues -- 2.93601 2.94360 2.94837 2.95414 2.95865 Alpha virt. eigenvalues -- 2.97566 2.98897 2.99560 2.99881 3.01609 Alpha virt. eigenvalues -- 3.03102 3.03679 3.05097 3.06323 3.07334 Alpha virt. eigenvalues -- 3.07701 3.08699 3.09277 3.12799 3.13426 Alpha virt. eigenvalues -- 3.14495 3.14878 3.15111 3.15464 3.15807 Alpha virt. eigenvalues -- 3.16957 3.17569 3.17981 3.21515 3.21750 Alpha virt. eigenvalues -- 3.22705 3.23551 3.23906 3.25047 3.25816 Alpha virt. eigenvalues -- 3.26224 3.27825 3.28578 3.28750 3.29851 Alpha virt. eigenvalues -- 3.30114 3.32003 3.32917 3.33045 3.33498 Alpha virt. eigenvalues -- 3.34485 3.35846 3.36239 3.37011 3.38505 Alpha virt. eigenvalues -- 3.39558 3.39959 3.40361 3.41070 3.41464 Alpha virt. eigenvalues -- 3.41788 3.42835 3.43408 3.43438 3.43873 Alpha virt. eigenvalues -- 3.44394 3.44718 3.45209 3.46103 3.46728 Alpha virt. eigenvalues -- 3.47338 3.47921 3.48118 3.48711 3.49080 Alpha virt. eigenvalues -- 3.49692 3.50817 3.52002 3.52963 3.53229 Alpha virt. eigenvalues -- 3.54184 3.54852 3.55234 3.55790 3.56385 Alpha virt. eigenvalues -- 3.56577 3.57613 3.57849 3.59210 3.59621 Alpha virt. eigenvalues -- 3.59772 3.60202 3.60547 3.60706 3.62021 Alpha virt. eigenvalues -- 3.62460 3.63137 3.63941 3.64803 3.65180 Alpha virt. eigenvalues -- 3.65486 3.65673 3.66621 3.66700 3.67184 Alpha virt. eigenvalues -- 3.68018 3.69130 3.69691 3.70830 3.71923 Alpha virt. eigenvalues -- 3.72539 3.72670 3.73128 3.74230 3.75445 Alpha virt. eigenvalues -- 3.76203 3.76716 3.77274 3.78105 3.78955 Alpha virt. eigenvalues -- 3.79815 3.82509 3.82851 3.83508 3.84291 Alpha virt. eigenvalues -- 3.85185 3.86470 3.86745 3.87409 3.88531 Alpha virt. eigenvalues -- 3.88857 3.90237 3.91319 3.91684 3.92223 Alpha virt. eigenvalues -- 3.93560 3.94724 3.96803 3.98859 3.99568 Alpha virt. eigenvalues -- 4.00058 4.00705 4.01539 4.02200 4.02686 Alpha virt. eigenvalues -- 4.03381 4.03832 4.05765 4.06932 4.07045 Alpha virt. eigenvalues -- 4.07909 4.08275 4.08372 4.10589 4.11858 Alpha virt. eigenvalues -- 4.12911 4.13997 4.14311 4.16052 4.17806 Alpha virt. eigenvalues -- 4.17979 4.20375 4.21633 4.24454 4.26479 Alpha virt. eigenvalues -- 4.31104 4.32201 4.40313 4.41576 4.47047 Alpha virt. eigenvalues -- 4.50027 4.52752 4.53527 4.56046 4.64088 Alpha virt. eigenvalues -- 4.65191 4.66659 4.67699 4.75543 4.78297 Alpha virt. eigenvalues -- 4.79741 4.80392 4.81907 4.83100 4.86580 Alpha virt. eigenvalues -- 4.87514 4.97356 4.99054 4.99886 5.01526 Alpha virt. eigenvalues -- 5.04000 5.04548 5.07509 5.09197 5.11385 Alpha virt. eigenvalues -- 5.12294 5.13876 5.16109 5.17402 5.19301 Alpha virt. eigenvalues -- 5.19333 5.23661 5.28335 5.29172 5.29354 Alpha virt. eigenvalues -- 5.32427 5.35358 5.39175 5.42763 5.49036 Alpha virt. eigenvalues -- 5.55079 5.56053 5.60655 5.62648 5.66317 Alpha virt. eigenvalues -- 5.75763 5.80941 5.90515 5.95050 6.40102 Alpha virt. eigenvalues -- 6.49432 6.53556 6.63268 6.80459 6.84645 Alpha virt. eigenvalues -- 6.96076 7.02899 7.14898 7.21095 7.43254 Alpha virt. eigenvalues -- 8.19808 8.26099 8.27201 8.28853 8.33019 Alpha virt. eigenvalues -- 8.34477 8.35456 8.35583 8.36776 8.39919 Alpha virt. eigenvalues -- 8.41226 8.43339 8.43643 8.45848 8.49459 Alpha virt. eigenvalues -- 8.51563 8.51981 8.53492 8.55312 8.56443 Alpha virt. eigenvalues -- 8.57144 8.57486 8.59454 8.66143 8.67453 Alpha virt. eigenvalues -- 8.70093 8.70190 8.72134 8.75684 8.76531 Alpha virt. eigenvalues -- 8.77535 8.77709 8.77847 8.79526 8.81579 Alpha virt. eigenvalues -- 8.86105 8.87807 8.89387 8.95002 8.98621 Alpha virt. eigenvalues -- 9.10646 9.17148 9.21482 9.23350 9.28093 Alpha virt. eigenvalues -- 9.30566 9.52447 9.59584 9.77225 9.79740 Alpha virt. eigenvalues -- 17.34439 17.75523 17.86176 23.76169 23.77504 Alpha virt. eigenvalues -- 23.89132 23.97746 24.00947 24.03557 24.09865 Alpha virt. eigenvalues -- 24.10450 24.11314 24.11967 24.13289 24.15100 Alpha virt. eigenvalues -- 24.16618 24.18335 24.22915 24.23297 24.25202 Alpha virt. eigenvalues -- 24.26359 24.28172 24.31379 24.32086 35.69832 Alpha virt. eigenvalues -- 35.70057 35.79303 35.82030 35.94799 50.18325 Alpha virt. eigenvalues -- 66.97438 67.01118 189.54111 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 18.887444 0.000061 -0.002209 -0.051848 -0.030936 0.001051 2 F 0.000061 9.323222 0.000218 0.000881 0.000784 -0.000135 3 F -0.002209 0.000218 9.234299 -0.004715 0.000149 0.000106 4 O -0.051848 0.000881 -0.004715 8.355121 0.069140 0.000631 5 H -0.030936 0.000784 0.000149 0.069140 0.655339 -0.002157 6 N 0.001051 -0.000135 0.000106 0.000631 -0.002157 6.971247 7 N -0.001210 -0.001392 -0.008229 0.014740 0.005861 -0.030406 8 N 0.024118 0.001473 -0.009336 0.028633 -0.051612 0.082732 9 N -0.065777 -0.000011 -0.002938 0.006512 0.011765 0.000001 10 N 0.000030 0.000000 0.000000 0.000000 -0.000000 -0.000000 11 C 0.000916 -0.004325 -0.001048 0.000808 -0.002171 0.224792 12 C -0.005665 -0.002299 0.001149 -0.011352 0.032672 0.217655 13 C -0.141427 -0.001243 0.076966 -0.140973 -0.012543 -0.004777 14 C -0.776077 0.019860 -0.209019 0.432692 -0.274163 0.020181 15 C -0.147079 -0.012564 -0.341707 -0.178358 0.214320 -0.027300 16 C -0.118255 -0.146470 -0.015169 0.031563 -0.012275 0.007005 17 C -0.028539 0.504366 -0.050444 0.144958 -0.123638 0.011377 18 C -0.014435 -0.320084 0.086002 0.006821 0.045731 -0.006293 19 C 0.060592 0.049099 -0.266900 0.026774 -0.029478 0.003631 20 C 0.195742 -0.079141 0.669302 -0.023735 0.081232 0.021122 21 C -0.164965 0.005900 0.043745 0.009754 -0.059365 0.016135 22 C -0.356226 0.000915 0.080329 -0.268594 0.091031 0.004943 23 C -3.099583 -0.000040 0.000722 0.089828 0.043572 -0.000310 24 C 2.332215 0.000012 -0.001228 -0.115091 0.079074 -0.000012 25 C 0.348642 -0.000001 -0.000484 -0.006326 0.003278 -0.000001 26 C -0.257297 -0.000000 0.000082 -0.001602 0.003688 -0.000005 27 C -0.099166 0.000000 0.000005 0.000038 -0.000187 -0.000000 28 C -0.019737 -0.000000 -0.000005 -0.000051 0.000267 0.000000 29 C 0.013997 0.000000 -0.000006 0.000213 0.000075 0.000000 30 C 0.305419 0.000000 0.000234 -0.001077 -0.000603 0.000008 31 C -0.010355 -0.000000 -0.000000 0.000000 0.000023 -0.000000 32 H 0.000162 0.000423 0.000181 -0.000278 -0.000341 -0.021805 33 H -0.001774 -0.000059 0.000175 -0.001664 -0.006695 -0.006144 34 H 0.031848 -0.028702 -0.002835 0.003736 -0.034655 0.001555 35 H -0.000062 -0.009536 -0.002526 -0.000507 -0.000030 0.000346 36 H 0.068435 -0.000281 0.028037 0.016910 -0.001199 -0.000135 37 H -0.234887 -0.000000 -0.000009 0.003020 0.002584 0.000002 38 H 0.014885 -0.000000 0.000006 -0.000187 -0.000243 -0.000000 39 H -0.000250 0.000000 -0.000000 0.000003 0.000005 0.000000 40 H -0.000503 -0.000000 0.000001 0.000006 -0.000012 -0.000000 41 H 0.008304 0.000001 0.000072 -0.000390 0.000085 0.000002 42 H 0.013482 0.000167 -0.020937 0.016463 -0.003203 -0.001047 43 H -0.024365 -0.000141 0.004351 -0.004839 -0.005755 -0.000571 7 8 9 10 11 12 1 S -0.001210 0.024118 -0.065777 0.000030 0.000916 -0.005665 2 F -0.001392 0.001473 -0.000011 0.000000 -0.004325 -0.002299 3 F -0.008229 -0.009336 -0.002938 0.000000 -0.001048 0.001149 4 O 0.014740 0.028633 0.006512 0.000000 0.000808 -0.011352 5 H 0.005861 -0.051612 0.011765 -0.000000 -0.002171 0.032672 6 N -0.030406 0.082732 0.000001 -0.000000 0.224792 0.217655 7 N 7.178873 -0.020265 0.000568 -0.000000 0.266483 -0.083402 8 N -0.020265 6.855891 -0.002041 0.000000 -0.108693 0.313310 9 N 0.000568 -0.002041 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0.290755 0.136812 -0.496282 0.047736 -0.298824 25 C 7.279410 0.973700 -0.926200 -0.150739 -0.913034 0.622528 26 C 0.973700 8.755223 -0.366828 0.744043 -1.044919 -0.064071 27 C -0.926200 -0.366828 8.194596 -0.379316 -0.689211 -0.693995 28 C -0.150739 0.744043 -0.379316 9.234362 0.224679 0.293201 29 C -0.913034 -1.044919 -0.689211 0.224679 8.214112 -0.612103 30 C 0.622528 -0.064071 -0.693995 0.293201 -0.612103 7.440811 31 C -1.153777 -0.603179 0.677590 -4.912146 -0.035594 -0.116786 32 H 0.000006 0.000003 0.000000 -0.000000 -0.000001 -0.000005 33 H -0.000137 0.000014 0.000000 -0.000001 -0.000004 -0.000087 34 H -0.000160 -0.000640 -0.000070 0.000008 0.000035 0.000856 35 H -0.000008 -0.000005 -0.000000 0.000000 0.000000 -0.000000 36 H 0.046185 0.015921 0.001841 0.002407 -0.023098 -0.004972 37 H -0.050727 -0.063088 -0.026597 -0.000136 0.029792 -0.011224 38 H -0.114801 0.594159 0.051342 0.067207 -0.074972 0.019582 39 H 0.060167 -0.050840 0.387261 -0.084900 0.040469 -0.022774 40 H 0.026277 -0.014813 0.047036 -0.065301 0.406979 -0.071523 41 H -0.114773 0.002927 -0.021506 0.024615 0.034567 0.448507 42 H -0.001617 -0.000256 -0.000214 0.000113 0.000585 0.002362 43 H -0.000392 0.002145 0.000646 -0.000184 -0.000500 -0.004522 31 32 33 34 35 36 1 S -0.010355 0.000162 -0.001774 0.031848 -0.000062 0.068435 2 F -0.000000 0.000423 -0.000059 -0.028702 -0.009536 -0.000281 3 F -0.000000 0.000181 0.000175 -0.002835 -0.002526 0.028037 4 O 0.000000 -0.000278 -0.001664 0.003736 -0.000507 0.016910 5 H 0.000023 -0.000341 -0.006695 -0.034655 -0.000030 -0.001199 6 N -0.000000 -0.021805 -0.006144 0.001555 0.000346 -0.000135 7 N -0.000000 -0.066437 -0.005073 -0.001797 0.000797 -0.010723 8 N -0.000000 0.035187 -0.048213 0.041049 -0.001649 -0.013555 9 N -0.003958 -0.000014 0.000050 -0.000940 0.000009 -0.066551 10 N -0.392231 0.000000 -0.000000 -0.000000 -0.000000 0.000001 11 C 0.000000 0.391297 -0.029740 -0.004611 -0.000904 0.000780 12 C 0.000000 -0.019370 0.405906 0.000133 0.000542 -0.003352 13 C 0.000063 0.041603 0.093321 -0.098145 -0.002481 0.210691 14 C -0.000715 -0.017368 -0.015555 -0.137168 0.007478 -0.324027 15 C -0.000117 0.005676 -0.032954 -0.089359 -0.020870 -0.141836 16 C 0.000039 -0.009523 0.009385 0.419808 -0.009634 -0.036267 17 C 0.000003 0.008863 0.023196 -0.079849 -0.135021 0.033580 18 C 0.000001 -0.005784 0.000666 -0.048824 0.422228 0.009792 19 C -0.000018 -0.001566 -0.009630 0.046719 -0.070136 0.052944 20 C -0.000017 -0.004853 -0.014635 0.110543 0.077221 0.086247 21 C -0.000361 0.000796 -0.008971 0.066247 0.000462 0.152441 22 C 0.003705 0.000245 0.001245 0.028388 0.000369 0.039564 23 C 0.019007 0.000033 0.000053 -0.010746 -0.000022 -0.058448 24 C 0.098577 0.000107 -0.000952 -0.000651 -0.000105 0.003733 25 C -1.153777 0.000006 -0.000137 -0.000160 -0.000008 0.046185 26 C -0.603179 0.000003 0.000014 -0.000640 -0.000005 0.015921 27 C 0.677590 0.000000 0.000000 -0.000070 -0.000000 0.001841 28 C -4.912146 -0.000000 -0.000001 0.000008 0.000000 0.002407 29 C -0.035594 -0.000001 -0.000004 0.000035 0.000000 -0.023098 30 C -0.116786 -0.000005 -0.000087 0.000856 -0.000000 -0.004972 31 C 13.291206 -0.000000 0.000000 -0.000000 0.000000 -0.000004 32 H -0.000000 0.668067 0.003559 -0.000497 -0.000466 0.000750 33 H 0.000000 0.003559 0.652519 -0.000862 0.000036 0.000254 34 H -0.000000 -0.000497 -0.000862 0.793799 0.003288 -0.005599 35 H 0.000000 -0.000466 0.000036 0.003288 0.679586 -0.000359 36 H -0.000004 0.000750 0.000254 -0.005599 -0.000359 0.912799 37 H 0.003641 -0.000001 0.000128 -0.000136 -0.000001 -0.003147 38 H 0.012381 0.000000 -0.000000 -0.000038 -0.000000 0.001360 39 H -0.049525 -0.000000 -0.000000 0.000001 0.000000 -0.000100 40 H -0.025268 0.000000 0.000000 -0.000003 -0.000000 0.000302 41 H 0.013838 -0.000002 -0.000027 0.000201 0.000005 -0.009845 42 H 0.000015 -0.002654 0.008198 0.006851 0.000162 -0.043058 43 H -0.000008 0.000655 -0.012360 -0.005995 -0.000004 0.002199 37 38 39 40 41 42 1 S -0.234887 0.014885 -0.000250 -0.000503 0.008304 0.013482 2 F -0.000000 -0.000000 0.000000 -0.000000 0.000001 0.000167 3 F -0.000009 0.000006 -0.000000 0.000001 0.000072 -0.020937 4 O 0.003020 -0.000187 0.000003 0.000006 -0.000390 0.016463 5 H 0.002584 -0.000243 0.000005 -0.000012 0.000085 -0.003203 6 N 0.000002 -0.000000 0.000000 -0.000000 0.000002 -0.001047 7 N 0.000066 -0.000007 0.000000 -0.000000 0.000047 0.017668 8 N 0.000167 -0.000031 0.000000 -0.000001 0.000104 0.034587 9 N 0.012687 0.002970 -0.000167 0.001427 -0.027900 0.001530 10 N -0.000005 -0.000015 -0.004801 -0.004575 -0.000252 -0.000000 11 C -0.000031 0.000002 -0.000000 -0.000000 0.000003 -0.000089 12 C -0.000016 -0.000021 0.000000 0.000000 -0.000017 0.002257 13 C -0.004430 0.001824 -0.000052 0.000124 -0.005186 0.087637 14 C 0.035406 -0.014643 0.000640 0.001193 -0.015466 -0.137341 15 C 0.003382 -0.001759 0.000064 0.000307 -0.006503 -0.235993 16 C 0.003538 -0.000508 0.000012 0.000037 -0.000274 0.012797 17 C 0.000379 -0.000045 0.000001 0.000019 -0.000702 0.000236 18 C 0.000093 0.000002 -0.000000 -0.000018 0.000339 0.012237 19 C 0.000100 -0.000089 0.000004 -0.000077 0.002073 0.019563 20 C 0.000226 -0.000038 -0.000008 -0.000366 0.007381 0.114103 21 C 0.009995 -0.001086 0.000407 0.002378 -0.024485 0.192926 22 C 0.127980 -0.120035 0.010426 0.004961 0.038233 0.118381 23 C 0.664796 -0.106362 0.014072 0.003760 -0.013219 -0.006573 24 C -0.321247 0.021075 0.015251 0.003735 -0.001703 0.015761 25 C -0.050727 -0.114801 0.060167 0.026277 -0.114773 -0.001617 26 C -0.063088 0.594159 -0.050840 -0.014813 0.002927 -0.000256 27 C -0.026597 0.051342 0.387261 0.047036 -0.021506 -0.000214 28 C -0.000136 0.067207 -0.084900 -0.065301 0.024615 0.000113 29 C 0.029792 -0.074972 0.040469 0.406979 0.034567 0.000585 30 C -0.011224 0.019582 -0.022774 -0.071523 0.448507 0.002362 31 C 0.003641 0.012381 -0.049525 -0.025268 0.013838 0.000015 32 H -0.000001 0.000000 -0.000000 0.000000 -0.000002 -0.002654 33 H 0.000128 -0.000000 -0.000000 0.000000 -0.000027 0.008198 34 H -0.000136 -0.000038 0.000001 -0.000003 0.000201 0.006851 35 H -0.000001 -0.000000 0.000000 -0.000000 0.000005 0.000162 36 H -0.003147 0.001360 -0.000100 0.000302 -0.009845 -0.043058 37 H 0.839662 -0.052769 0.003244 -0.000145 -0.001685 0.000132 38 H -0.052769 0.740156 -0.023635 0.001811 -0.002936 -0.000041 39 H 0.003244 -0.023635 0.644450 -0.000643 0.001878 0.000001 40 H -0.000145 0.001811 -0.000643 0.639770 -0.021055 -0.000019 41 H -0.001685 -0.002936 0.001878 -0.021055 0.699997 0.000590 42 H 0.000132 -0.000041 0.000001 -0.000019 0.000590 0.774797 43 H 0.000079 0.000207 -0.000008 0.000024 -0.000608 -0.054337 43 1 S -0.024365 2 F -0.000141 3 F 0.004351 4 O -0.004839 5 H -0.005755 6 N -0.000571 7 N 0.015431 8 N -0.055698 9 N -0.004213 10 N 0.000000 11 C -0.013956 12 C 0.003536 13 C 0.510593 14 C 0.002099 15 C 0.007997 16 C -0.006887 17 C 0.006332 18 C -0.006896 19 C -0.001217 20 C -0.057074 21 C 0.004031 22 C -0.042021 23 C 0.027642 24 C -0.020779 25 C -0.000392 26 C 0.002145 27 C 0.000646 28 C -0.000184 29 C -0.000500 30 C -0.004522 31 C -0.000008 32 H 0.000655 33 H -0.012360 34 H -0.005995 35 H -0.000004 36 H 0.002199 37 H 0.000079 38 H 0.000207 39 H -0.000008 40 H 0.000024 41 H -0.000608 42 H -0.054337 43 H 0.649893 Mulliken charges: 1 1 S -0.654716 2 F -0.300959 3 F -0.286386 4 O -0.447657 5 H 0.310588 6 N -0.483423 7 N -0.342622 8 N 0.346851 9 N -0.167046 10 N -0.294766 11 C 0.291551 12 C 0.387370 13 C -0.209672 14 C 1.125588 15 C 1.453150 16 C -0.092415 17 C -0.354131 18 C 0.331602 19 C -0.534364 20 C -0.864919 21 C -0.390526 22 C 0.718173 23 C 0.900794 24 C -0.622024 25 C 0.745103 26 C -0.428421 27 C -0.444023 28 C 1.189261 29 C -0.382507 30 C -0.054002 31 C -0.816030 32 H -0.006648 33 H -0.003172 34 H -0.002784 35 H 0.061795 36 H 0.059385 37 H 0.029182 38 H -0.014707 39 H 0.059345 40 H 0.064175 41 H -0.015234 42 H 0.053774 43 H 0.085466 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.654716 2 F -0.300959 3 F -0.286386 4 O -0.137069 6 N -0.483423 7 N -0.342622 8 N 0.346851 9 N -0.167046 10 N -0.294766 11 C 0.284903 12 C 0.384199 13 C -0.070432 14 C 1.125588 15 C 1.453150 16 C -0.095198 17 C -0.354131 18 C 0.393397 19 C -0.534364 20 C -0.864919 21 C -0.331141 22 C 0.718173 23 C 0.929976 24 C -0.622024 25 C 0.745103 26 C -0.443128 27 C -0.384677 28 C 1.189261 29 C -0.318332 30 C -0.069237 31 C -0.816030 Electronic spatial extent (au): = 101930.7406 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6568 Y= -10.5876 Z= 7.6928 Tot= 13.1037 Quadrupole moment (field-independent basis, Debye-Ang): XX= -183.9530 YY= -340.3017 ZZ= -170.2982 XY= -11.2885 XZ= 42.2353 YZ= -33.1232 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 47.5646 YY= -108.7841 ZZ= 61.2194 XY= -11.2885 XZ= 42.2353 YZ= -33.1232 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1157.2958 YYY= -6025.4913 ZZZ= -5089.4138 XYY= -604.1022 XXY= -1427.0074 XXZ= -1162.3319 XZZ= 102.8880 YZZ= -2268.0536 YYZ= -2092.2116 XYZ= 197.4031 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7587.7251 YYYY= -86079.3468 ZZZZ= -111086.8077 XXXY= -8512.2220 XXXZ= -5502.5888 YYYX= -11392.1963 YYYZ= -39239.2840 ZZZX= -532.0449 ZZZY= -51677.2993 XXYY= -12769.0503 XXZZ= -12596.9718 YYZZ= -35973.1957 XXYZ= -9174.4298 YYXZ= -1212.6368 ZZXY= 62.1459 N-N= 2.815701714125D+03 E-N=-9.742909902042D+03 KE= 1.748010486629D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RAPFD TD-FC\6-311++G(2d,3p)\C21H 13F2N5O1S1\JACOL\28-Jun-2023\0\\# APFD/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf=(cpcm, solvent=chloroform)\\isavuconazole_2113413_APFD_ch loroform_UV\\0,1\S,0,2.184296,5.32727,7.763833\F,0,-0.091048,7.405847, 1.286571\F,0,2.995538,10.13696,4.854866\O,0,2.694555,5.903337,5.07758\ H,0,1.744051,5.734023,5.026044\N,0,4.827405,6.201753,1.542021\N,0,4.81 1178,8.212071,2.581782\N,0,4.68098,7.209801,3.479011\N,0,1.876912,7.70 9043,8.781206\N,0,-0.081251,9.166749,15.977936\C,0,4.898788,7.555539,1 .439856\C,0,4.681041,6.02333,2.841298\C,0,4.408459,7.491506,4.862919\C ,0,2.90447,7.296051,5.174689\C,0,2.055713,8.087002,4.125159\C,0,1.3026 12,7.385015,3.18051\C,0,0.628567,8.093669,2.194388\C,0,0.631419,9.4927 9,2.165034\C,0,1.414028,10.162239,3.082686\C,0,2.12985,9.476742,4.0240 81\C,0,2.547318,7.824946,6.503932\C,0,2.19339,7.100949,7.629116\C,0,1. 759426,5.486596,9.392354\C,0,1.643066,6.831174,9.767296\C,0,1.278259,7 .31026,11.107853\C,0,1.209677,6.440074,12.204937\C,0,0.859439,6.913501 ,13.460349\C,0,0.573987,8.275061,13.633225\C,0,0.643997,9.155322,12.54 3757\C,0,0.994658,8.671405,11.293318\C,0,0.212725,8.767197,14.926257\H ,0,5.026486,8.072735,0.498832\H,0,4.572971,5.083881,3.36222\H,0,1.2781 74,6.302158,3.151692\H,0,-0.021731,10.001321,1.456124\H,0,2.557256,8.9 0212,6.630346\H,0,1.596423,4.609768,10.005158\H,0,1.441235,5.386069,12 .090989\H,0,0.809312,6.238523,14.308289\H,0,0.422326,10.208177,12.6843 44\H,0,1.051752,9.341836,10.442564\H,0,4.706672,8.519531,5.056606\H,0, 4.980619,6.812662,5.499971\\Version=ES64L-G16RevA.03\HF=-1753.9771931\ RMSD=7.160e-09\PG=C01 [X(C21H13F2N5O1S1)]\\@ SCIENCE IS A VERY HUMAN FORM OF KNOWLEDGE. WE ARE ALWAYS AT THE BRINK OF THE KNOWN, WE ALWAYS FEEL FORWARD FOR WHAT IS HOPED. EVERY JUDGEMENT IN SCIENCE STANDS ON THE EDGE OF ERROR, AND IS PERSONAL. SCIENCE IS A TRIBUTE TO WHAT WE CAN KNOW ALTHOUGH WE ARE FALLIBLE. -- J. BRONOWSKI Job cpu time: 0 days 15 hours 42 minutes 54.7 seconds. Elapsed time: 0 days 3 hours 55 minutes 58.3 seconds. File lengths (MBytes): RWF= 4559 Int= 0 D2E= 0 Chk= 334 Scr= 1 Normal termination of Gaussian 16 at Wed Jun 28 12:40:15 2023.