Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_APFD_opt_chloroform_UV.com Output=Isavuconazole_GALJUC_2113413_APFD_opt_chloroform_UV.log Initial command: /opt/g16/l1.exe "/tmp/Gau-38337.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= 38339. 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 26-Feb-2024 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # apfd/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf(cpcm, solvent=chlor oform) ---------------------------------------------------------------------- 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; -------------- gaussian input -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S -2.99594 7.97934 6.70001 F -2.0254 10.79324 2.8251 F 2.45166 9.49284 0.04406 O 1.04868 8.39498 4.49428 N 1.08603 11.14928 5.10209 N 2.09704 10.86211 5.94782 N 2.72394 12.46035 4.47306 N -0.52807 7.36169 6.47426 N 3.81513 4.27576 11.91916 C 3.05193 11.67531 5.53169 C 1.47843 12.09421 4.22838 C -0.14575 10.40161 5.14051 C -0.08617 9.16673 4.19846 C -1.38763 8.31774 4.36763 C -1.37295 7.09518 3.4429 C -1.51797 7.87066 5.79537 C -2.2014 7.29554 8.05793 C -0.88728 7.0372 7.76238 C 3.01775 4.74722 11.21579 C 0.11335 6.45574 8.66374 C -0.08899 6.42368 10.05164 C 0.85828 5.86145 10.89258 C 2.03664 5.32552 10.35213 C 2.25467 5.36035 8.96774 C 1.29803 5.92181 8.13559 C 0.05586 9.64692 2.76307 C 1.19645 9.33117 2.02518 C 1.34023 9.8117 0.7314 C 0.38023 10.61002 0.12527 C -0.76306 10.93169 0.85102 C -0.90434 10.44956 2.14319 H 4.01866 11.70686 6.01555 H 0.83232 12.47927 3.45239 H 0.86356 7.95428 5.34733 H -2.24439 8.9503 4.12063 H -2.73935 7.10243 8.97545 H -0.98554 6.85837 10.48249 H 0.69862 5.84181 11.96573 H 3.16822 4.94558 8.55408 H 1.45841 5.94459 7.06306 H 1.96857 8.71673 2.47141 H 0.52776 10.96906 -0.88754 H -1.54621 11.5522 0.42822 H -0.9718 11.05875 4.86591 H -0.28488 10.07511 6.1724 H -0.49164 6.4828 3.6464 H -2.26737 6.48609 3.59706 H -1.3437 7.40818 2.39597 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995936 7.979336 6.700014 2 9 0 -2.025396 10.793241 2.825096 3 9 0 2.451663 9.492844 0.044060 4 8 0 1.048677 8.394975 4.494279 5 7 0 1.086027 11.149278 5.102094 6 7 0 2.097042 10.862110 5.947819 7 7 0 2.723938 12.460355 4.473064 8 7 0 -0.528070 7.361688 6.474258 9 7 0 3.815126 4.275759 11.919164 10 6 0 3.051930 11.675309 5.531691 11 6 0 1.478433 12.094210 4.228377 12 6 0 -0.145745 10.401606 5.140512 13 6 0 -0.086174 9.166726 4.198457 14 6 0 -1.387629 8.317744 4.367629 15 6 0 -1.372945 7.095182 3.442900 16 6 0 -1.517968 7.870663 5.795371 17 6 0 -2.201399 7.295545 8.057925 18 6 0 -0.887283 7.037199 7.762377 19 6 0 3.017751 4.747224 11.215795 20 6 0 0.113349 6.455741 8.663744 21 6 0 -0.088985 6.423675 10.051639 22 6 0 0.858280 5.861453 10.892576 23 6 0 2.036641 5.325517 10.352126 24 6 0 2.254667 5.360351 8.967737 25 6 0 1.298030 5.921808 8.135592 26 6 0 0.055862 9.646919 2.763071 27 6 0 1.196454 9.331174 2.025184 28 6 0 1.340230 9.811701 0.731402 29 6 0 0.380225 10.610017 0.125274 30 6 0 -0.763064 10.931693 0.851017 31 6 0 -0.904335 10.449555 2.143189 32 1 0 4.018662 11.706863 6.015548 33 1 0 0.832319 12.479272 3.452386 34 1 0 0.863560 7.954280 5.347328 35 1 0 -2.244386 8.950301 4.120632 36 1 0 -2.739354 7.102434 8.975451 37 1 0 -0.985538 6.858372 10.482487 38 1 0 0.698623 5.841807 11.965730 39 1 0 3.168221 4.945582 8.554078 40 1 0 1.458411 5.944587 7.063056 41 1 0 1.968571 8.716725 2.471410 42 1 0 0.527755 10.969056 -0.887541 43 1 0 -1.546209 11.552202 0.428219 44 1 0 -0.971798 11.058751 4.865907 45 1 0 -0.284876 10.075114 6.172403 46 1 0 -0.491644 6.482799 3.646400 47 1 0 -2.267373 6.486088 3.597063 48 1 0 -1.343695 7.408181 2.395965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886205 0.000000 3 F 8.733199 5.428559 0.000000 4 O 4.625680 4.241200 4.793551 0.000000 5 N 5.409649 3.872007 5.494765 2.820819 0.000000 6 N 5.900391 5.172102 6.070833 3.049361 1.349025 7 N 7.599723 5.296342 5.338196 4.397074 2.190286 8 N 2.553981 5.228186 7.400546 2.733886 4.339813 9 N 9.345939 12.621067 13.042051 8.930291 10.058116 10 C 7.183445 5.820905 5.936124 3.981185 2.079913 11 C 6.562100 3.992310 5.022230 3.733595 1.345459 12 C 4.052533 3.007926 5.791908 2.422979 1.441441 13 C 4.016765 2.879627 4.879138 1.403922 2.474091 14 C 2.853277 2.985672 5.900362 2.440818 3.830926 15 C 3.744946 3.805656 5.650533 2.942637 5.023461 16 C 1.736254 4.197795 7.174052 2.924963 4.243906 17 C 1.715454 6.296614 9.523715 4.946849 5.864756 18 C 2.542175 6.307131 8.760775 4.033852 5.280175 19 C 8.185552 11.506150 12.151092 7.896969 9.060640 20 C 3.980607 7.581421 9.433486 4.692537 5.971662 21 C 4.701472 8.664047 10.771552 6.005377 6.943340 22 C 6.076017 9.885462 11.550592 6.884271 7.844912 23 C 6.760733 10.151469 11.126324 6.686704 7.898272 24 C 6.290507 9.250258 9.836072 5.538518 7.058370 25 C 4.973173 7.935829 8.919420 4.408843 6.047603 26 C 5.252982 2.376875 3.627206 2.355871 2.964684 27 C 6.423211 3.627370 2.350859 2.644756 3.575622 28 C 7.601594 4.083432 1.345136 4.031297 4.577847 29 C 7.845136 3.620721 2.354894 4.943829 5.055462 30 C 6.921914 2.347262 3.613300 4.794862 4.640920 31 C 5.589403 1.356427 4.072390 3.682822 3.634043 32 H 7.972925 6.895239 6.558661 4.701454 3.121802 33 H 6.741813 3.376793 4.812246 4.220644 2.134195 34 H 4.089755 4.771522 5.745773 0.977841 3.212109 35 H 2.856713 2.263360 6.242249 3.360396 4.109795 36 H 2.452021 7.208235 10.603323 6.008389 6.783316 37 H 4.427794 8.671801 11.301131 6.508288 7.186925 38 H 6.778389 10.746542 12.590847 7.903403 8.684977 39 H 7.116042 9.694844 9.675301 5.733476 7.398484 40 H 4.910520 7.321657 7.927357 3.573639 5.574303 41 H 6.562862 4.515394 2.593794 2.245379 3.690081 42 H 8.884020 4.509231 2.597788 5.988425 6.018295 43 H 7.362234 2.559426 4.513481 5.764925 5.379231 44 H 4.116294 2.312028 6.117382 3.363945 2.073312 45 H 3.467060 3.840518 6.736785 2.723478 2.044203 46 H 4.223229 4.648316 5.540783 2.597673 5.136547 47 H 3.519787 4.382471 6.628251 3.930017 5.937655 48 H 4.645531 3.479583 4.927679 3.331685 5.217518 6 7 8 9 10 6 N 0.000000 7 N 2.263247 0.000000 8 N 4.406961 6.369987 0.000000 9 N 9.054766 11.118575 7.617960 0.000000 10 C 1.321464 1.358148 5.684378 9.804877 0.000000 11 C 2.203912 1.321066 5.609528 11.213229 2.085665 12 C 2.427736 3.594303 3.341579 9.958144 3.464169 13 C 3.271242 4.338217 2.938146 9.937355 4.232989 14 C 4.594968 5.837579 2.467949 10.021576 5.686648 15 C 5.701331 6.828673 3.158159 10.330164 6.702248 16 C 4.694709 6.388078 1.303780 8.880657 5.952212 17 C 5.970723 7.986578 2.304866 7.760596 7.291204 18 C 5.179649 7.298707 1.376073 6.856900 6.481159 19 C 8.123491 10.249055 6.472283 1.163105 8.961505 20 C 5.543228 7.773826 2.454793 5.390105 6.759357 21 C 6.428045 8.687608 3.724288 4.831488 7.607558 22 C 7.140849 9.393419 4.867669 3.508739 8.206833 23 C 7.074986 9.270473 5.075588 2.592414 8.036620 24 C 6.278065 8.416196 4.238681 3.510312 7.233307 25 C 5.461809 7.628887 2.857958 4.833287 6.554330 26 C 3.973125 4.237703 4.397291 11.261237 4.555880 27 C 4.306029 4.256418 5.162085 11.415144 4.607966 28 C 5.374675 4.788533 6.517170 12.725478 5.426392 29 C 6.075610 5.274469 7.189314 13.820898 6.123904 30 C 5.844864 5.255018 6.664908 13.702743 6.084066 31 C 4.863504 4.757730 5.332416 12.488345 5.351304 32 H 2.100195 2.150190 6.305849 9.492914 1.081519 33 H 3.231396 2.149503 6.096887 12.160637 3.145876 34 H 3.215205 4.952783 1.886205 8.089023 4.320765 35 H 5.083466 6.093351 3.317979 10.926396 6.121088 36 H 6.833187 8.878421 3.348575 7.721188 8.143073 37 H 6.789362 9.014188 4.065526 5.637402 8.000901 38 H 7.960796 10.200349 5.828471 3.488161 8.998036 39 H 6.553267 8.562936 4.881167 3.491554 7.378182 40 H 5.082680 7.124946 2.510172 5.649856 6.142113 41 H 4.087126 4.311840 4.908374 10.601509 4.392289 42 H 7.014004 5.981913 8.265831 14.819539 6.933743 43 H 6.649473 5.951443 7.426412 14.619588 6.870478 44 H 3.259905 3.972063 4.056102 10.893670 4.124779 45 H 2.518598 4.198820 2.740974 9.136071 3.755717 46 H 5.583564 6.837727 2.961512 9.584254 6.563033 47 H 6.612393 7.834056 3.474205 10.542282 7.678918 48 H 6.031912 6.810612 4.159312 11.274610 6.882055 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319496 1.554331 0.000000 14 C 4.742931 2.545998 1.563066 0.000000 15 C 5.808409 3.914121 2.553026 1.532970 0.000000 16 C 5.410382 2.952543 2.505982 1.501771 2.481234 17 C 7.157778 4.731239 4.782362 3.914767 4.693073 18 C 6.607505 4.329352 4.228260 3.662575 4.347081 19 C 10.255326 8.881937 8.854907 8.891196 9.230873 20 C 7.302621 5.296239 5.227623 4.916970 5.465818 21 C 8.277811 6.320311 6.464060 6.130411 6.765715 22 C 9.145676 7.396438 7.525161 7.324780 7.873889 23 C 9.144786 7.595420 7.558364 7.516199 7.905340 24 C 8.270969 6.769334 6.535599 6.570653 6.833230 25 C 7.307354 5.578851 5.286449 5.210645 5.525602 26 C 3.187485 2.502483 1.520228 2.534754 3.002502 27 C 3.545129 3.557048 2.528892 3.632021 3.689362 28 C 4.178251 4.690028 3.804089 4.784900 4.700321 29 C 4.499372 5.047048 4.346428 5.135893 5.141431 30 C 4.216908 4.365987 3.844300 4.425988 4.669971 31 C 3.567980 3.092200 2.557179 3.118706 3.627763 32 H 3.129981 4.451030 5.157887 6.590125 7.546890 33 H 1.080693 2.850101 3.517558 4.804597 5.818222 34 H 4.332337 2.655348 1.921438 2.481888 3.060531 35 H 4.873926 2.747860 2.170432 1.093238 2.158749 36 H 8.077268 5.684901 5.841262 4.953399 5.698793 37 H 8.520507 6.465018 6.754731 6.299439 7.054215 38 H 9.978340 8.251565 8.485371 8.259168 8.860078 39 H 8.524667 7.238992 6.883355 7.046531 7.167085 40 H 6.771534 5.112192 4.579722 4.582264 4.737718 41 H 3.838564 3.799113 2.721612 3.875424 3.839131 42 H 5.323756 6.092046 5.430716 6.189908 6.113287 43 H 4.887068 5.048849 4.694347 5.099590 5.383619 44 H 2.735371 1.090693 2.193075 2.816792 4.230337 45 H 3.311381 1.091217 2.181998 2.749840 4.184982 46 H 5.975603 4.208214 2.769953 2.165637 1.092299 47 H 6.773526 4.713260 3.507866 2.173174 1.093052 48 H 5.768969 4.234172 2.814750 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227451 1.371493 0.000000 19 C 7.727200 6.611022 5.693801 0.000000 20 C 3.590371 2.535813 1.466908 4.227002 0.000000 21 C 4.717158 3.032713 2.500882 3.717197 1.402933 22 C 5.972016 4.410612 3.771938 2.451386 2.424003 23 C 6.314826 5.206280 4.264503 1.429309 2.797694 24 C 5.531577 4.942596 3.759862 2.451935 2.424363 25 C 4.147833 3.760211 2.481729 3.718163 1.402675 26 C 3.850567 6.217690 5.717799 10.209228 6.708566 27 C 4.869855 7.216866 6.520710 10.430582 7.315170 28 C 6.130310 8.517753 7.879993 11.763737 8.699986 29 C 6.577020 8.976495 8.526250 12.819069 9.499195 30 C 5.863994 8.199384 7.934066 12.647958 9.046599 31 C 4.512833 6.827463 6.574172 11.411026 7.713875 32 H 6.739375 7.894314 6.994674 8.745340 7.059653 33 H 5.679146 7.568716 7.151868 11.172788 7.997381 34 H 2.424749 4.144302 3.120729 7.025998 3.715784 35 H 2.120861 4.271105 4.331743 9.782499 5.693998 36 H 3.492115 1.080991 2.214943 6.611385 2.941647 37 H 4.824652 2.747351 2.727752 4.584867 2.162751 38 H 6.863153 5.078821 4.648896 2.671866 3.409189 39 H 6.174701 5.882288 4.631281 2.673336 3.409523 40 H 3.765053 4.026048 2.680510 4.594612 2.152364 41 H 4.890858 7.114601 6.242679 9.660331 6.848277 42 H 7.645020 10.048101 9.606400 13.834812 10.572076 43 H 6.508521 8.761325 8.637668 13.546559 9.826084 44 H 3.365429 5.085530 4.956769 9.801681 6.065378 45 H 2.553874 3.867073 3.481356 8.045468 4.411941 46 H 2.756371 4.800559 4.171949 8.521961 5.053760 47 H 2.703926 4.534188 4.422467 9.434048 5.598215 48 H 3.435145 5.727664 5.398548 10.192757 6.505011 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411334 1.402800 0.000000 24 C 2.792527 2.430227 1.401885 0.000000 25 C 2.418040 2.792487 2.411251 1.386670 0.000000 26 C 7.970791 9.003470 8.954985 7.855399 6.654579 27 C 8.633069 9.528062 9.278425 8.067608 6.997941 28 C 10.019391 10.912662 10.638100 9.406802 8.363915 29 C 10.783243 11.777614 11.630054 10.452831 9.326675 30 C 10.267816 11.365254 11.381504 10.296975 9.078110 31 C 8.911570 10.035401 10.113938 9.080405 7.826864 32 H 7.815041 8.242708 7.965921 7.218401 6.735227 33 H 9.003843 9.957541 10.011644 9.117083 8.071533 34 H 5.037920 5.927034 5.773605 4.665941 3.477661 35 H 6.797532 8.063916 8.384376 7.524868 6.151454 36 H 2.939958 4.261264 5.278522 5.289155 4.289488 37 H 1.085541 2.135810 3.391195 3.877817 3.405841 38 H 2.150033 1.085143 2.158834 3.411896 3.877582 39 H 3.877736 3.412216 2.158194 1.085232 2.150758 40 H 3.399351 3.877150 3.396407 2.145499 1.084700 41 H 8.182389 8.961103 8.579663 7.317743 6.351704 42 H 11.861978 12.843987 12.667138 11.470235 10.367496 43 H 11.001614 12.151912 12.251218 11.212004 9.959650 44 H 7.011070 8.165894 8.486417 7.727021 6.498549 45 H 5.331027 6.429757 6.739302 6.040874 4.858977 46 H 6.418155 7.396988 7.259359 6.092515 4.865233 47 H 6.812549 7.961431 8.093351 7.110574 5.799031 48 H 7.820032 8.912545 8.891831 7.767239 6.490865 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409239 1.387606 0.000000 29 C 2.826790 2.431322 1.387915 0.000000 30 C 2.444838 2.789272 2.385903 1.391865 0.000000 31 C 1.396587 2.382859 2.727283 2.397462 1.386407 32 H 5.525012 5.434313 6.219955 7.009752 7.080831 33 H 3.016664 3.475632 3.844173 3.842939 3.421603 34 H 3.193084 3.611550 4.998400 5.878469 5.632735 35 H 2.760324 4.046646 5.007830 5.060250 4.100075 36 H 7.271953 8.292411 9.588925 10.018011 9.196487 37 H 8.273445 9.077544 10.450598 11.100091 10.459764 38 H 9.979026 10.546941 11.932386 12.768461 12.311796 39 H 8.082395 8.108498 9.392280 10.531072 10.517874 40 H 5.845022 6.075998 7.420133 8.429801 8.270164 41 H 2.146808 1.082973 2.149747 3.407602 3.872155 42 H 3.911227 3.407900 2.149549 1.084651 2.165685 43 H 3.412956 3.873689 3.384198 2.165788 1.084945 44 H 2.733363 3.969326 4.898442 4.950043 4.022320 45 H 3.452969 4.466230 5.684615 6.107066 5.411057 46 H 3.330419 3.686632 4.789005 5.494762 5.261225 47 H 4.010463 4.750096 5.682122 6.005821 5.437565 48 H 2.665610 3.207450 3.968770 4.287154 3.890904 31 32 33 34 35 31 C 0.000000 32 H 6.388418 0.000000 33 H 2.974847 4.161634 0.000000 34 H 4.429261 4.948037 4.905847 0.000000 35 H 2.820245 7.100360 4.729303 3.486570 0.000000 36 H 7.826258 8.696699 8.495380 5.183619 5.218129 37 H 9.080037 8.276680 9.182671 5.566869 6.814254 38 H 10.967366 8.990340 10.795872 6.949316 8.936979 39 H 9.379708 7.272022 9.393625 4.964572 8.061609 40 H 7.076892 6.391868 7.492065 2.708586 5.603827 41 H 3.371056 5.069982 4.050943 3.173842 4.530287 42 H 3.392062 7.770677 4.605266 6.933630 6.069756 43 H 2.137511 7.887329 3.957580 6.553599 4.570695 44 H 2.790854 5.162017 2.696435 3.638412 2.573029 45 H 4.093715 4.605176 3.798235 2.549037 3.051991 46 H 4.262055 7.297025 6.143957 2.625831 3.063587 47 H 4.436293 8.521725 6.748872 3.875791 2.519325 48 H 3.083324 7.767556 5.618454 3.725687 2.482711 36 37 38 39 40 36 H 0.000000 37 H 2.325208 0.000000 38 H 4.727646 2.463699 0.000000 39 H 6.303095 4.962987 4.305985 0.000000 40 H 4.755954 4.301209 4.962263 2.478832 0.000000 41 H 8.189813 8.738283 10.001002 7.256689 5.387785 42 H 11.086180 12.184634 13.839236 11.506453 9.451106 43 H 9.709748 11.110117 13.067595 11.484897 9.192070 44 H 5.972022 7.013511 8.967402 8.253072 6.073554 45 H 4.766379 5.423576 7.242292 6.626338 4.570948 46 H 5.816780 6.864188 8.428455 6.312127 3.970633 47 H 5.434124 7.013612 8.902068 7.516039 5.117401 48 H 6.732829 8.113101 9.909843 8.021480 5.636989 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956636 2.524403 0.000000 44 H 4.456958 5.946332 4.501835 0.000000 45 H 4.540990 7.162563 6.063695 1.773791 0.000000 46 H 3.524725 6.459280 6.096527 4.759946 4.396382 47 H 4.917932 6.929749 6.018900 4.919118 4.841878 48 H 3.562174 5.192646 4.591944 4.423300 4.742901 46 47 48 46 H 0.000000 47 H 1.776417 0.000000 48 H 1.773671 1.773717 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): 0.2330327 0.0738107 0.0661553 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 3135.0754710315 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0210826547 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= 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1066 RedAO= T EigKep= 1.27D-06 NBF= 1066 NBsUse= 1059 1.00D-06 EigRej= 7.91D-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= 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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1087. Iteration 1 A*A^-1 deviation from orthogonality is 6.89D-15 for 1355 726. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1087. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 2251 848. Error on total polarization charges = 0.01663 SCF Done: E(RAPFD) = -1794.65590380 A.U. after 15 cycles NFock= 15 Conv=0.57D-08 -V/T= 2.0035 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 GSVD: LWork= -1505 too small for GESVD, short by 6650 words or 6650 for optimal perf. Range of M.O.s used for correlation: 36 1059 NBasis= 1066 NAE= 113 NBE= 113 NFC= 35 NFV= 0 NROrb= 1024 NOA= 78 NOB= 78 NVA= 946 NVB= 946 **** Warning!!: The largest alpha MO coefficient is 0.11652312D+03 NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 4.7113, EpsInf= 2.0906) Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1087. Iteration 1 A*A^-1 deviation from orthogonality is 6.89D-15 for 1355 726. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1087. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 2251 848. 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 6 New state 4 was old state 3 New state 5 was old state 4 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 7 New state 10 was old state 13 Iteration 2 Dimension 60 NMult 40 NNew 20 New state 7 was old state 9 New state 9 was old state 7 New state 10 was old state 13 Iteration 3 Dimension 80 NMult 60 NNew 20 New state 4 was old state 5 New state 5 was old state 4 New state 6 was old state 7 New state 7 was old state 6 Iteration 4 Dimension 100 NMult 80 NNew 20 Iteration 5 Dimension 120 NMult 100 NNew 20 Iteration 6 Dimension 138 NMult 120 NNew 18 Iteration 7 Dimension 144 NMult 138 NNew 6 Iteration 8 Dimension 146 NMult 144 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 -1.8532 1.0890 -1.5298 6.9607 0.7092 2 -0.4069 0.1474 -0.0496 0.1897 0.0214 3 0.0839 -0.3494 0.8664 0.8798 0.0995 4 -0.0208 -0.4359 0.7047 0.6870 0.0820 5 -0.1593 0.0790 -0.1340 0.0496 0.0059 6 0.1415 -0.3273 0.6898 0.6029 0.0752 7 0.2410 -0.2367 0.3862 0.2633 0.0332 8 0.3742 -0.2157 0.1672 0.2145 0.0277 9 -0.1793 0.1698 0.1373 0.0798 0.0103 10 0.2269 -0.0195 -0.1240 0.0672 0.0088 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.2834 -0.1662 0.2334 0.1624 0.7084 2 0.0693 -0.0248 0.0085 0.0055 0.0216 3 -0.0137 0.0593 -0.1471 0.0253 0.0996 4 0.0047 0.0782 -0.1272 0.0223 0.0831 5 0.0287 -0.0142 0.0240 0.0016 0.0059 6 -0.0270 0.0617 -0.1303 0.0215 0.0766 7 -0.0455 0.0446 -0.0731 0.0094 0.0331 8 -0.0724 0.0423 -0.0326 0.0081 0.0278 9 0.0348 -0.0333 -0.0270 0.0030 0.0104 10 -0.0442 0.0045 0.0238 0.0025 0.0086 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 5.5348 4.5825 -3.3765 2 0.3638 0.7780 -0.9541 3 -2.9119 -0.8600 -0.0233 4 -3.0559 -0.8748 -0.3527 5 0.4824 0.4082 -0.3713 6 -2.4108 0.0313 0.6305 7 -1.6221 -1.1052 0.4736 8 -1.4084 -1.3403 0.6195 9 0.1302 0.8407 -0.3281 10 0.2116 -0.4568 0.7214 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0634 -4.1001 7.6741 3.2048 5.0917 0.0842 2 -0.0555 -0.5462 0.5533 0.8461 1.1971 -0.4127 3 -0.2978 1.6984 -3.7892 0.0484 -0.4123 -1.2431 4 -0.7395 2.3276 -1.8701 0.4574 -0.0317 -1.1715 5 -0.0127 -0.3157 0.9883 0.3294 0.5464 -0.0346 6 -0.0048 2.2118 -1.5849 -0.6317 -0.0719 -2.1390 7 -0.2303 1.0233 -2.5924 -0.2314 -1.1108 0.0562 8 -0.3425 0.9921 -0.6096 -0.8309 -1.2831 0.2159 9 0.0781 -0.9523 -0.4656 0.2915 0.5559 -1.0040 10 -0.1933 0.1428 0.8627 -0.6121 -0.4267 0.3020 <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 1 103.0104 130.6685 -145.6500 29.3429 89.66 2 19.8116 -38.8979 10.0205 -3.0219 91.31 3 -63.0273 140.7411 -109.5515 -10.6126 90.91 4 -156.5905 164.2839 -157.5856 -49.9641 94.55 5 1.8816 -7.8385 2.5536 -1.1344 91.69 6 12.3149 -78.2573 9.1472 -18.9317 92.36 7 -32.5809 36.8931 -41.8863 -12.5247 92.95 8 8.1524 71.2242 11.9229 30.4332 82.17 9 -15.4356 -24.7986 -12.7388 -17.6577 106.82 10 4.4338 16.2566 0.0375 6.9093 82.54 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 7253.5573 -3529.1384 -3652.8037 23.8717 2 104.6861 -81.1181 -33.4924 -3.3082 3 172.6748 -212.4961 14.2971 -8.5081 4 -44.8413 -269.6607 175.7472 -46.2516 5 54.3336 -22.8021 -35.1912 -1.2199 6 241.3090 7.2370 -307.5446 -19.6662 7 276.4887 -185.0014 -129.3572 -12.6233 8 372.6902 -204.4185 -73.2514 31.6735 9 16.5067 -100.9630 31.8559 -17.5335 10 -33.9577 -6.3146 63.2501 7.6593 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.5252 -0.1810 -0.3570 1.0632 0.7088 2 -0.0282 -0.0037 -0.0004 0.0323 0.0215 3 -0.0011 -0.0207 -0.1274 0.1493 0.0995 4 -0.0001 -0.0341 -0.0896 0.1238 0.0825 5 -0.0046 -0.0011 -0.0032 0.0089 0.0059 6 -0.0038 -0.0202 -0.0899 0.1139 0.0759 7 -0.0110 -0.0106 -0.0282 0.0497 0.0332 8 -0.0271 -0.0091 -0.0054 0.0417 0.0278 9 -0.0062 -0.0056 -0.0037 0.0156 0.0104 10 -0.0100 -0.0001 -0.0030 0.0131 0.0087 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 4.1590 eV 298.11 nm f=0.7092 =0.000 113 -> 114 0.69904 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-DFT) = -1794.50306382 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 4.6088 eV 269.02 nm f=0.0214 =0.000 109 -> 114 0.20695 112 -> 114 0.58769 113 -> 115 0.25923 113 -> 117 -0.11075 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 4.6160 eV 268.60 nm f=0.0995 =0.000 109 -> 114 0.32725 112 -> 114 -0.36750 113 -> 115 0.45126 113 -> 116 0.13016 113 -> 117 -0.15297 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 4.8697 eV 254.60 nm f=0.0820 =0.000 109 -> 114 -0.37440 113 -> 115 0.44314 113 -> 116 -0.12783 113 -> 117 0.31462 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 4.8755 eV 254.30 nm f=0.0059 =0.000 111 -> 114 0.69137 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 5.0925 eV 243.46 nm f=0.0752 =0.000 110 -> 114 0.12029 110 -> 118 0.22020 112 -> 115 -0.39554 112 -> 116 0.43017 113 -> 116 -0.20620 113 -> 117 -0.11490 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 5.1529 eV 240.61 nm f=0.0332 =0.000 106 -> 114 -0.18925 110 -> 114 0.63868 112 -> 116 -0.12980 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 5.2730 eV 235.13 nm f=0.0277 =0.000 104 -> 114 -0.15517 105 -> 114 0.11638 106 -> 114 0.46132 106 -> 115 0.15212 107 -> 114 0.20314 109 -> 114 -0.13619 110 -> 114 0.20548 112 -> 115 0.20385 112 -> 116 0.10934 113 -> 117 -0.16477 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 5.2884 eV 234.44 nm f=0.0103 =0.000 106 -> 114 -0.18542 107 -> 114 -0.11846 109 -> 114 0.12275 112 -> 115 0.44603 112 -> 116 0.14765 112 -> 117 0.11063 113 -> 116 -0.40836 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 5.3495 eV 231.77 nm f=0.0088 =0.000 107 -> 114 -0.10322 110 -> 118 0.12103 111 -> 115 0.16301 111 -> 116 -0.10732 112 -> 115 0.16621 112 -> 116 0.31318 112 -> 117 0.13309 113 -> 116 0.46155 113 -> 117 0.17029 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.00231 -24.76169 -24.75241 -19.17617 -14.44787 Alpha occ. eigenvalues -- -14.38182 -14.37973 -14.36265 -14.35111 -10.30324 Alpha occ. eigenvalues -- -10.29922 -10.29487 -10.29187 -10.26782 -10.26373 Alpha occ. eigenvalues -- -10.25763 -10.25486 -10.25294 -10.25154 -10.24703 Alpha occ. eigenvalues -- -10.24539 -10.24005 -10.23981 -10.23500 -10.23423 Alpha occ. eigenvalues -- -10.22909 -10.22844 -10.22689 -10.22537 -10.22313 Alpha occ. eigenvalues -- -10.19881 -8.03547 -5.98124 -5.97761 -5.97518 Alpha occ. eigenvalues -- -1.27074 -1.26354 -1.11426 -1.07007 -1.01608 Alpha occ. eigenvalues -- -0.94154 -0.93561 -0.90962 -0.90874 -0.87350 Alpha occ. eigenvalues -- -0.85506 -0.84179 -0.82889 -0.80544 -0.79389 Alpha occ. eigenvalues -- -0.78559 -0.76699 -0.75841 -0.70024 -0.68710 Alpha occ. eigenvalues -- -0.67126 -0.66113 -0.65324 -0.64978 -0.63229 Alpha occ. eigenvalues -- -0.61807 -0.61684 -0.58770 -0.58443 -0.57175 Alpha occ. eigenvalues -- -0.56420 -0.56038 -0.54693 -0.54063 -0.52415 Alpha occ. eigenvalues -- -0.51347 -0.50760 -0.50245 -0.49488 -0.49319 Alpha occ. eigenvalues -- -0.48361 -0.48091 -0.47006 -0.46671 -0.46495 Alpha occ. eigenvalues -- -0.45673 -0.45497 -0.45283 -0.44863 -0.44459 Alpha occ. eigenvalues -- -0.43572 -0.42876 -0.42494 -0.42032 -0.41052 Alpha occ. eigenvalues -- -0.40430 -0.39895 -0.39800 -0.39004 -0.38685 Alpha occ. eigenvalues -- -0.38245 -0.38118 -0.37383 -0.36873 -0.36263 Alpha occ. eigenvalues -- -0.35571 -0.35255 -0.32223 -0.32061 -0.30979 Alpha occ. eigenvalues -- -0.30709 -0.30578 -0.30168 -0.29237 -0.28621 Alpha occ. eigenvalues -- -0.27696 -0.26504 -0.25214 Alpha virt. eigenvalues -- -0.08023 -0.05047 -0.03913 -0.03284 -0.02083 Alpha virt. eigenvalues -- -0.01069 -0.00803 -0.00170 0.00655 0.00987 Alpha virt. eigenvalues -- 0.01114 0.01354 0.01736 0.01799 0.02103 Alpha virt. eigenvalues -- 0.02805 0.03057 0.03123 0.03326 0.03369 Alpha virt. eigenvalues -- 0.03710 0.04106 0.04774 0.04910 0.05195 Alpha virt. eigenvalues -- 0.05656 0.05817 0.06083 0.06288 0.06769 Alpha virt. eigenvalues -- 0.06986 0.07255 0.07718 0.07910 0.08263 Alpha virt. eigenvalues -- 0.08382 0.08731 0.08806 0.09065 0.09360 Alpha virt. eigenvalues -- 0.09570 0.09849 0.10402 0.10539 0.10572 Alpha virt. eigenvalues -- 0.10799 0.11072 0.11262 0.11425 0.11653 Alpha virt. eigenvalues -- 0.11861 0.12224 0.12332 0.12690 0.12853 Alpha virt. eigenvalues -- 0.12930 0.13060 0.13190 0.13287 0.13366 Alpha virt. eigenvalues -- 0.13598 0.13804 0.13947 0.14067 0.14251 Alpha virt. eigenvalues -- 0.14543 0.14799 0.14835 0.15154 0.15455 Alpha virt. eigenvalues -- 0.15590 0.15740 0.16026 0.16126 0.16378 Alpha virt. eigenvalues -- 0.16523 0.16702 0.17050 0.17128 0.17469 Alpha virt. eigenvalues -- 0.17695 0.17923 0.18032 0.18286 0.18521 Alpha virt. eigenvalues -- 0.18815 0.19159 0.19205 0.19416 0.19509 Alpha virt. eigenvalues -- 0.19733 0.20089 0.20230 0.20837 0.21055 Alpha virt. eigenvalues -- 0.21142 0.21261 0.21541 0.21588 0.21785 Alpha virt. eigenvalues -- 0.22268 0.22310 0.22665 0.22919 0.23160 Alpha virt. eigenvalues -- 0.23524 0.23602 0.23829 0.24127 0.24323 Alpha virt. eigenvalues -- 0.24826 0.24976 0.25054 0.25268 0.25487 Alpha virt. eigenvalues -- 0.25689 0.25709 0.25882 0.26112 0.26618 Alpha virt. eigenvalues -- 0.26795 0.26840 0.27052 0.27173 0.27267 Alpha virt. eigenvalues -- 0.27470 0.27700 0.27941 0.27993 0.28370 Alpha virt. eigenvalues -- 0.28503 0.28594 0.28697 0.28977 0.29350 Alpha virt. eigenvalues -- 0.29566 0.29819 0.29879 0.30193 0.30241 Alpha virt. eigenvalues -- 0.30707 0.30865 0.30941 0.31356 0.31613 Alpha virt. eigenvalues -- 0.31759 0.32032 0.32276 0.32683 0.32901 Alpha virt. eigenvalues -- 0.33305 0.33776 0.33976 0.34107 0.34197 Alpha virt. eigenvalues -- 0.34620 0.34851 0.35071 0.35533 0.35628 Alpha virt. eigenvalues -- 0.36139 0.36234 0.36546 0.36950 0.37291 Alpha virt. eigenvalues -- 0.37620 0.38080 0.38271 0.38569 0.38873 Alpha virt. eigenvalues -- 0.39044 0.39204 0.39800 0.40154 0.40473 Alpha virt. eigenvalues -- 0.40765 0.41141 0.41495 0.41649 0.41955 Alpha virt. eigenvalues -- 0.42090 0.42149 0.42555 0.42859 0.43260 Alpha virt. eigenvalues -- 0.43789 0.44059 0.44289 0.44766 0.45155 Alpha virt. eigenvalues -- 0.45469 0.45631 0.45815 0.46233 0.46590 Alpha virt. eigenvalues -- 0.46845 0.47403 0.47464 0.47647 0.48127 Alpha virt. eigenvalues -- 0.48413 0.48617 0.49017 0.49604 0.49820 Alpha virt. eigenvalues -- 0.50020 0.50247 0.50357 0.51238 0.51352 Alpha virt. eigenvalues -- 0.51653 0.52009 0.52242 0.52694 0.52951 Alpha virt. eigenvalues -- 0.53462 0.53774 0.53977 0.54652 0.55042 Alpha virt. eigenvalues -- 0.55403 0.55481 0.56092 0.56345 0.56550 Alpha virt. eigenvalues -- 0.56935 0.56972 0.57879 0.58416 0.58460 Alpha virt. eigenvalues -- 0.58989 0.59366 0.59602 0.59835 0.60168 Alpha virt. eigenvalues -- 0.60490 0.60608 0.60981 0.61617 0.61948 Alpha virt. eigenvalues -- 0.62182 0.62466 0.62607 0.63392 0.63743 Alpha virt. eigenvalues -- 0.63939 0.64309 0.64654 0.65109 0.65188 Alpha virt. eigenvalues -- 0.65628 0.66012 0.66060 0.66568 0.66741 Alpha virt. eigenvalues -- 0.67331 0.67538 0.67605 0.68001 0.68335 Alpha virt. eigenvalues -- 0.68633 0.68982 0.69267 0.69559 0.69801 Alpha virt. eigenvalues -- 0.70288 0.70864 0.71100 0.71274 0.71895 Alpha virt. eigenvalues -- 0.72442 0.72689 0.72901 0.73304 0.73747 Alpha virt. eigenvalues -- 0.73955 0.74308 0.74495 0.74647 0.74866 Alpha virt. eigenvalues -- 0.75138 0.75665 0.75939 0.76597 0.76713 Alpha virt. eigenvalues -- 0.76993 0.77093 0.77439 0.77984 0.78204 Alpha virt. eigenvalues -- 0.78410 0.78791 0.79010 0.79539 0.79815 Alpha virt. eigenvalues -- 0.80161 0.80467 0.80973 0.81484 0.81744 Alpha virt. eigenvalues -- 0.81873 0.82269 0.82470 0.82812 0.82956 Alpha virt. eigenvalues -- 0.83119 0.83841 0.84004 0.84349 0.84608 Alpha virt. eigenvalues -- 0.85311 0.85427 0.86191 0.86321 0.86878 Alpha virt. eigenvalues -- 0.87240 0.87729 0.88050 0.88576 0.88689 Alpha virt. eigenvalues -- 0.88827 0.89207 0.89554 0.89690 0.89975 Alpha virt. eigenvalues -- 0.90355 0.90432 0.90556 0.90992 0.91404 Alpha virt. eigenvalues -- 0.91525 0.91897 0.92358 0.92863 0.93296 Alpha virt. eigenvalues -- 0.93508 0.93683 0.94209 0.94857 0.95060 Alpha virt. eigenvalues -- 0.95327 0.95666 0.95963 0.96083 0.96552 Alpha virt. eigenvalues -- 0.96909 0.97481 0.97899 0.97965 0.98155 Alpha virt. eigenvalues -- 0.98792 0.99203 0.99685 0.99998 1.00217 Alpha virt. eigenvalues -- 1.00394 1.00841 1.01361 1.01914 1.02421 Alpha virt. eigenvalues -- 1.02840 1.03312 1.03708 1.04178 1.04334 Alpha virt. eigenvalues -- 1.05236 1.05551 1.05712 1.05892 1.06142 Alpha virt. eigenvalues -- 1.06694 1.07564 1.07857 1.08131 1.08500 Alpha virt. eigenvalues -- 1.09093 1.10296 1.10421 1.10539 1.10961 Alpha virt. eigenvalues -- 1.11456 1.11690 1.12133 1.12772 1.12976 Alpha virt. eigenvalues -- 1.13790 1.14621 1.15495 1.15779 1.16193 Alpha virt. eigenvalues -- 1.16876 1.17161 1.17675 1.18130 1.18779 Alpha virt. eigenvalues -- 1.18904 1.19324 1.20125 1.20603 1.20920 Alpha virt. eigenvalues -- 1.21349 1.21587 1.22489 1.22957 1.23052 Alpha virt. eigenvalues -- 1.23817 1.24532 1.25005 1.25512 1.25617 Alpha virt. eigenvalues -- 1.26496 1.27255 1.27692 1.28012 1.28564 Alpha virt. eigenvalues -- 1.29909 1.29916 1.30723 1.31077 1.31143 Alpha virt. eigenvalues -- 1.32572 1.32869 1.33959 1.34199 1.34835 Alpha virt. eigenvalues -- 1.35426 1.35545 1.35876 1.36454 1.36950 Alpha virt. eigenvalues -- 1.37358 1.39192 1.39584 1.39665 1.40113 Alpha virt. eigenvalues -- 1.40746 1.41662 1.41898 1.42480 1.42829 Alpha virt. eigenvalues -- 1.43494 1.43804 1.44197 1.44526 1.44796 Alpha virt. eigenvalues -- 1.45792 1.45998 1.47007 1.47126 1.47504 Alpha virt. eigenvalues -- 1.48111 1.48636 1.49453 1.49836 1.50345 Alpha virt. eigenvalues -- 1.50966 1.51829 1.52474 1.52675 1.52783 Alpha virt. eigenvalues -- 1.53602 1.53711 1.54799 1.56322 1.56783 Alpha virt. eigenvalues -- 1.57658 1.58121 1.58294 1.58528 1.60243 Alpha virt. eigenvalues -- 1.60737 1.60930 1.62128 1.63131 1.64269 Alpha virt. eigenvalues -- 1.65050 1.65702 1.66872 1.67430 1.67817 Alpha virt. eigenvalues -- 1.68634 1.69194 1.69777 1.71310 1.71858 Alpha virt. eigenvalues -- 1.72171 1.72989 1.73472 1.73954 1.74478 Alpha virt. eigenvalues -- 1.76020 1.77184 1.77706 1.78312 1.79362 Alpha virt. eigenvalues -- 1.79814 1.80267 1.81209 1.81796 1.82311 Alpha virt. eigenvalues -- 1.83655 1.84697 1.85102 1.86697 1.87009 Alpha virt. eigenvalues -- 1.87902 1.88224 1.89175 1.89345 1.90365 Alpha virt. eigenvalues -- 1.90729 1.91448 1.93100 1.94293 1.96020 Alpha virt. eigenvalues -- 1.96705 1.97053 1.99011 2.00164 2.00228 Alpha virt. eigenvalues -- 2.00614 2.01716 2.02436 2.02754 2.04216 Alpha virt. eigenvalues -- 2.04823 2.05159 2.06367 2.06830 2.07604 Alpha virt. eigenvalues -- 2.08797 2.09478 2.10350 2.10567 2.11035 Alpha virt. eigenvalues -- 2.11791 2.13352 2.14837 2.16024 2.17137 Alpha virt. eigenvalues -- 2.17295 2.17996 2.19259 2.19650 2.20226 Alpha virt. eigenvalues -- 2.22560 2.23479 2.25604 2.26019 2.27296 Alpha virt. eigenvalues -- 2.27848 2.29555 2.30825 2.30903 2.31876 Alpha virt. eigenvalues -- 2.33265 2.34751 2.36194 2.37013 2.37570 Alpha virt. eigenvalues -- 2.38466 2.39341 2.40271 2.41963 2.42147 Alpha virt. eigenvalues -- 2.43121 2.45503 2.45759 2.46652 2.48202 Alpha virt. eigenvalues -- 2.48666 2.50212 2.50666 2.51916 2.53287 Alpha virt. eigenvalues -- 2.54218 2.54268 2.55007 2.56021 2.56528 Alpha virt. eigenvalues -- 2.57867 2.59477 2.60997 2.61675 2.62466 Alpha virt. eigenvalues -- 2.65163 2.65394 2.67113 2.68072 2.68467 Alpha virt. eigenvalues -- 2.69689 2.70498 2.71677 2.74820 2.75895 Alpha virt. eigenvalues -- 2.77521 2.79476 2.80040 2.83676 2.84122 Alpha virt. eigenvalues -- 2.84422 2.85945 2.89234 2.89643 2.89903 Alpha virt. eigenvalues -- 2.90286 2.90590 2.91900 2.92131 2.93005 Alpha virt. eigenvalues -- 2.93798 2.94551 2.95374 2.96277 2.96811 Alpha virt. eigenvalues -- 2.97301 2.97714 2.98910 2.99226 3.00004 Alpha virt. eigenvalues -- 3.02801 3.03817 3.04719 3.04872 3.05856 Alpha virt. eigenvalues -- 3.08162 3.08638 3.09836 3.11062 3.11956 Alpha virt. eigenvalues -- 3.12246 3.13996 3.14810 3.14941 3.15778 Alpha virt. eigenvalues -- 3.16047 3.16959 3.18226 3.19324 3.19523 Alpha virt. eigenvalues -- 3.19948 3.20984 3.22604 3.23574 3.24056 Alpha virt. eigenvalues -- 3.25114 3.26756 3.27505 3.28029 3.28999 Alpha virt. eigenvalues -- 3.30241 3.30447 3.31039 3.32028 3.32499 Alpha virt. eigenvalues -- 3.34106 3.34631 3.35046 3.35588 3.36812 Alpha virt. eigenvalues -- 3.37050 3.37608 3.38019 3.39161 3.40538 Alpha virt. eigenvalues -- 3.40668 3.41422 3.41689 3.41960 3.42260 Alpha virt. eigenvalues -- 3.43363 3.43792 3.44747 3.45069 3.45546 Alpha virt. eigenvalues -- 3.46188 3.46695 3.47294 3.47824 3.48569 Alpha virt. eigenvalues -- 3.49180 3.49249 3.49961 3.50353 3.51020 Alpha virt. eigenvalues -- 3.51658 3.53178 3.53648 3.53700 3.54941 Alpha virt. eigenvalues -- 3.55451 3.56329 3.56602 3.57377 3.58383 Alpha virt. eigenvalues -- 3.58904 3.59118 3.59729 3.60334 3.60935 Alpha virt. eigenvalues -- 3.61075 3.61443 3.62107 3.62671 3.63172 Alpha virt. eigenvalues -- 3.64222 3.64298 3.64914 3.65336 3.66385 Alpha virt. eigenvalues -- 3.66437 3.67263 3.67699 3.68786 3.69166 Alpha virt. eigenvalues -- 3.69673 3.70248 3.70842 3.71147 3.71864 Alpha virt. eigenvalues -- 3.72842 3.73143 3.73363 3.73894 3.74965 Alpha virt. eigenvalues -- 3.75227 3.76588 3.77815 3.78639 3.78973 Alpha virt. eigenvalues -- 3.79161 3.79334 3.80115 3.81508 3.82364 Alpha virt. eigenvalues -- 3.82801 3.83939 3.84985 3.85955 3.86411 Alpha virt. eigenvalues -- 3.87122 3.88360 3.88966 3.89275 3.89432 Alpha virt. eigenvalues -- 3.90994 3.91226 3.92513 3.93351 3.93838 Alpha virt. eigenvalues -- 3.94633 3.96385 3.97959 3.99408 3.99847 Alpha virt. eigenvalues -- 4.02047 4.02460 4.03563 4.04138 4.05008 Alpha virt. eigenvalues -- 4.06114 4.07079 4.08030 4.08313 4.08971 Alpha virt. eigenvalues -- 4.09154 4.09833 4.10835 4.12541 4.13506 Alpha virt. eigenvalues -- 4.14182 4.14813 4.17014 4.17713 4.18415 Alpha virt. eigenvalues -- 4.19782 4.21217 4.21721 4.23557 4.25058 Alpha virt. eigenvalues -- 4.26906 4.27014 4.31843 4.33321 4.35111 Alpha virt. eigenvalues -- 4.37596 4.41873 4.43733 4.45267 4.52249 Alpha virt. eigenvalues -- 4.52899 4.53846 4.55900 4.58102 4.60733 Alpha virt. eigenvalues -- 4.67174 4.69414 4.70543 4.77699 4.81016 Alpha virt. eigenvalues -- 4.82557 4.83039 4.83275 4.86058 4.88098 Alpha virt. eigenvalues -- 4.91140 4.97901 5.00765 5.03789 5.04731 Alpha virt. eigenvalues -- 5.07464 5.09122 5.10103 5.11906 5.12822 Alpha virt. eigenvalues -- 5.12942 5.15304 5.16847 5.19609 5.19908 Alpha virt. eigenvalues -- 5.23082 5.24444 5.28594 5.29776 5.30577 Alpha virt. eigenvalues -- 5.34843 5.38105 5.40008 5.43278 5.49029 Alpha virt. eigenvalues -- 5.54565 5.56926 5.63292 5.65341 5.73377 Alpha virt. eigenvalues -- 5.76377 5.82014 5.96870 6.00222 6.39474 Alpha virt. eigenvalues -- 6.46859 6.54157 6.65711 6.81209 6.87430 Alpha virt. eigenvalues -- 7.02178 7.15861 7.19619 7.31208 7.54905 Alpha virt. eigenvalues -- 8.20022 8.27642 8.28563 8.29159 8.31869 Alpha virt. eigenvalues -- 8.32197 8.37160 8.37508 8.39250 8.40056 Alpha virt. eigenvalues -- 8.42381 8.43411 8.44187 8.45198 8.45862 Alpha virt. eigenvalues -- 8.48516 8.50933 8.51486 8.52251 8.53182 Alpha virt. eigenvalues -- 8.53941 8.54630 8.55616 8.57052 8.57669 Alpha virt. eigenvalues -- 8.58877 8.60169 8.61240 8.62304 8.64410 Alpha virt. eigenvalues -- 8.68035 8.68844 8.69274 8.71289 8.72063 Alpha virt. eigenvalues -- 8.73135 8.73254 8.76717 8.77822 8.78459 Alpha virt. eigenvalues -- 8.79293 8.80730 8.81853 8.84043 8.86111 Alpha virt. eigenvalues -- 8.86894 8.89022 8.90161 8.92791 8.93403 Alpha virt. eigenvalues -- 8.97515 9.00320 9.10099 9.17105 9.21216 Alpha virt. eigenvalues -- 9.23845 9.27363 9.30409 9.52831 9.60648 Alpha virt. eigenvalues -- 9.78082 9.82730 17.40758 17.79856 17.91580 Alpha virt. eigenvalues -- 23.78198 23.81899 23.94433 23.99397 24.06242 Alpha virt. eigenvalues -- 24.08056 24.09687 24.10929 24.11488 24.13491 Alpha virt. eigenvalues -- 24.14394 24.15358 24.16295 24.18683 24.21749 Alpha virt. eigenvalues -- 24.23824 24.25987 24.26840 24.27725 24.32396 Alpha virt. eigenvalues -- 24.32899 24.36787 35.70279 35.71819 35.81934 Alpha virt. eigenvalues -- 35.83504 35.95408 50.28197 66.97450 67.01347 Alpha virt. eigenvalues -- 189.54910 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 19.344298 -0.007329 0.000009 0.015614 -0.017340 -0.005859 2 F -0.007329 9.255049 0.000186 -0.004039 -0.001481 -0.001965 3 F 0.000009 0.000186 9.324114 0.003003 0.000831 0.000148 4 O 0.015614 -0.004039 0.003003 8.543528 0.059022 -0.031690 5 N -0.017340 -0.001481 0.000831 0.059022 6.864654 -0.356406 6 N -0.005859 -0.001965 0.000148 -0.031690 -0.356406 7.590267 7 N 0.000207 -0.000314 0.001345 -0.005136 0.074496 -0.023821 8 N -0.240592 0.000196 -0.000030 0.042066 -0.011483 0.004713 9 N 0.000059 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.007215 -0.002410 0.001514 0.019484 0.027566 0.242562 11 C -0.012340 -0.009109 -0.016646 -0.031644 0.199120 -0.160467 12 C 0.245733 -0.064902 -0.000740 0.003249 -0.467151 -0.176525 13 C 0.133049 -0.101950 -0.041185 0.031252 -0.179868 0.037599 14 C 0.279204 -0.030023 0.003680 -0.070379 -0.010921 -0.047059 15 C -0.168831 -0.028955 -0.003227 0.111930 -0.009517 -0.001848 16 C -1.876907 0.027281 0.000163 0.043059 0.002843 -0.004816 17 C -3.679226 -0.002249 -0.000004 -0.066456 0.000238 0.024375 18 C 3.102164 0.005688 0.000015 -0.031663 0.011504 -0.018016 19 C -0.017954 -0.000000 -0.000000 -0.000485 -0.000262 0.000267 20 C 0.320951 -0.000034 -0.000002 0.006862 0.001944 -0.001492 21 C -0.258181 -0.000025 0.000000 0.000229 -0.000392 0.002098 22 C -0.039063 -0.000003 -0.000000 0.003071 -0.000484 0.000297 23 C -0.043205 -0.000002 0.000000 0.000857 -0.000862 0.000570 24 C -0.066159 -0.000003 0.000002 -0.004677 0.001243 -0.001063 25 C 0.359595 0.000083 -0.000003 0.034366 0.000033 -0.009711 26 C -0.044657 0.049304 -0.069520 -0.094961 0.018924 0.147359 27 C 0.055383 0.015541 -0.023867 -0.037942 0.220888 0.067252 28 C 0.023152 -0.004642 0.295371 0.082882 0.095341 -0.009531 29 C -0.006757 0.083591 -0.184160 0.030074 0.031919 0.015728 30 C -0.024598 -0.010194 0.034989 -0.015968 0.037923 -0.014997 31 C -0.110185 0.144448 0.018639 -0.065079 0.100398 0.000564 32 H 0.000525 -0.000052 -0.000044 0.001375 0.020304 -0.050193 33 H -0.000396 0.003813 -0.002140 -0.001864 -0.073343 0.009112 34 H -0.002890 -0.002073 0.000517 -0.012622 -0.099027 0.140474 35 H -0.171005 0.016477 0.000172 -0.012172 -0.001134 -0.007820 36 H -0.198791 -0.000042 -0.000000 0.000011 -0.000944 0.000597 37 H 0.013104 0.000003 0.000000 -0.000349 0.000332 -0.000142 38 H 0.000671 -0.000000 0.000000 0.000044 0.000004 0.000005 39 H 0.000067 0.000000 -0.000000 -0.000386 -0.000136 0.000471 40 H 0.003901 0.000057 -0.000011 0.003284 0.004949 -0.009980 41 H 0.000012 -0.001317 -0.025279 -0.005113 0.014701 -0.017134 42 H 0.000034 -0.001494 -0.015142 -0.000575 -0.000055 -0.000189 43 H 0.001074 -0.025678 -0.001546 0.000177 -0.001536 0.000278 44 H -0.003547 0.002770 -0.000103 0.006291 0.021867 -0.018863 45 H -0.108577 -0.002612 0.000035 -0.001077 -0.076513 0.044150 46 H -0.004993 -0.001830 0.000612 -0.014631 -0.003262 0.002532 47 H -0.010521 0.000488 -0.000186 -0.000351 -0.000651 0.000550 48 H -0.000949 0.003842 -0.001162 0.006269 0.002085 -0.002330 7 8 9 10 11 12 1 S 0.000207 -0.240592 0.000059 0.007215 -0.012340 0.245733 2 F -0.000314 0.000196 0.000000 -0.002410 -0.009109 -0.064902 3 F 0.001345 -0.000030 0.000000 0.001514 -0.016646 -0.000740 4 O -0.005136 0.042066 0.000000 0.019484 -0.031644 0.003249 5 N 0.074496 -0.011483 0.000000 0.027566 0.199120 -0.467151 6 N -0.023821 0.004713 0.000000 0.242562 -0.160467 -0.176525 7 N 7.013839 -0.000561 0.000000 0.281115 0.047327 0.074886 8 N -0.000561 7.145518 0.000036 0.001770 0.006002 0.211630 9 N 0.000000 0.000036 7.037326 0.000000 -0.000000 -0.000003 10 C 0.281115 0.001770 0.000000 5.099365 -0.341457 -0.049510 11 C 0.047327 0.006002 -0.000000 -0.341457 6.679176 -1.400710 12 C 0.074886 0.211630 -0.000003 -0.049510 -1.400710 14.862513 13 C 0.005286 -0.017790 -0.000008 -0.054067 0.434937 -3.059182 14 C 0.008711 -0.309231 0.000028 -0.034904 -0.056957 0.989064 15 C 0.000589 0.149209 -0.000000 0.001043 -0.014462 -0.196197 16 C 0.004135 0.426950 -0.000176 -0.020811 0.023829 0.229191 17 C -0.000525 0.130632 -0.000205 -0.005792 0.006764 -0.089670 18 C 0.001090 -0.324126 -0.004453 0.002171 -0.015401 -0.150015 19 C -0.000004 -0.001660 -0.391661 -0.000246 0.000085 0.001321 20 C 0.000133 -0.231458 0.033148 -0.000582 0.000008 0.001392 21 C -0.000078 -0.101454 0.002611 -0.000759 0.000102 -0.005677 22 C -0.000016 -0.030280 -0.053782 -0.000124 0.000272 0.005491 23 C 0.000005 0.019826 0.720508 -0.000148 -0.000189 0.007379 24 C -0.000020 0.048199 -0.032996 -0.001089 0.001778 -0.003567 25 C -0.000094 0.120505 0.005066 0.003789 -0.000238 0.041897 26 C -0.013853 0.039448 -0.000003 0.031747 0.330570 -2.358568 27 C -0.001152 -0.038821 0.000001 0.054953 -0.040388 -1.601231 28 C 0.021021 -0.005368 0.000000 0.032329 -0.216741 0.287665 29 C -0.012308 0.000927 -0.000000 -0.001734 0.080973 -0.289694 30 C 0.007895 -0.009429 0.000000 0.004372 -0.057945 -0.535028 31 C -0.001618 -0.001541 -0.000000 0.004142 -0.024771 -0.833082 32 H -0.023904 0.000233 0.000000 0.413923 -0.035354 0.062445 33 H -0.014630 0.000286 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-0.003547 -0.108577 -0.004993 -0.010521 -0.000949 2 F -0.025678 0.002770 -0.002612 -0.001830 0.000488 0.003842 3 F -0.001546 -0.000103 0.000035 0.000612 -0.000186 -0.001162 4 O 0.000177 0.006291 -0.001077 -0.014631 -0.000351 0.006269 5 N -0.001536 0.021867 -0.076513 -0.003262 -0.000651 0.002085 6 N 0.000278 -0.018863 0.044150 0.002532 0.000550 -0.002330 7 N 0.000195 -0.008203 0.006382 0.000066 0.000051 0.000161 8 N -0.000195 0.019733 -0.046031 -0.017784 0.011799 0.008896 9 N -0.000000 -0.000000 -0.000007 0.000001 0.000000 -0.000000 10 C -0.000092 0.002380 -0.033733 -0.001557 0.000245 0.001210 11 C 0.000157 0.056125 0.020438 0.005740 -0.001072 -0.010285 12 C 0.002977 0.472880 0.133210 -0.033941 -0.031355 0.027389 13 C 0.004211 -0.195045 -0.032039 -0.015046 -0.024205 -0.000070 14 C -0.002617 0.035960 0.079044 0.002235 -0.100517 -0.148063 15 C 0.003640 0.006412 -0.079645 0.316519 0.549333 0.509967 16 C -0.002851 -0.000430 0.231391 0.040887 0.012163 -0.095869 17 C -0.000054 -0.003334 0.073639 -0.005056 0.018737 -0.008900 18 C -0.000511 -0.000071 -0.089070 -0.020487 -0.043649 0.003959 19 C 0.000000 0.000092 0.001732 0.000077 -0.000017 -0.000006 20 C -0.000023 -0.001495 0.006302 -0.002398 -0.004205 0.003206 21 C -0.000015 -0.000479 0.003046 0.002549 -0.002215 0.000181 22 C -0.000001 -0.000067 -0.001542 0.000803 -0.000282 0.000078 23 C 0.000001 0.000033 0.005320 0.001219 -0.000205 -0.000145 24 C 0.000007 0.000705 0.005510 -0.000259 0.002209 -0.001697 25 C 0.000026 0.000606 -0.017933 0.007029 0.002218 -0.002710 26 C -0.005514 -0.025648 -0.065476 0.061451 0.019351 -0.011755 27 C 0.013179 -0.022851 0.020890 0.014960 -0.002806 0.033793 28 C -0.008494 -0.008183 0.005147 -0.010932 -0.008438 -0.004890 29 C -0.101033 0.008780 -0.000267 -0.003501 0.003099 0.014026 30 C 0.400099 0.035762 -0.014345 0.002157 0.004906 0.023582 31 C -0.027544 0.017450 -0.032844 -0.002119 0.016864 0.061931 32 H -0.000048 0.002227 -0.006196 -0.000133 0.000011 0.000040 33 H -0.000416 -0.022296 0.019274 0.000245 -0.000319 -0.000634 34 H 0.000138 -0.009465 0.039641 0.014431 0.000881 -0.006551 35 H -0.006310 -0.027590 0.032598 0.007720 -0.034292 -0.017149 36 H -0.000003 -0.000818 -0.001586 -0.000607 0.001304 -0.000397 37 H 0.000000 0.000232 0.000636 0.000414 -0.000368 0.000005 38 H 0.000000 -0.000008 -0.000198 -0.000047 0.000032 0.000000 39 H -0.000000 -0.000003 0.000018 0.000319 -0.000042 -0.000027 40 H 0.000004 0.000995 -0.005826 -0.009297 0.002162 0.001404 41 H 0.001231 0.000919 -0.006805 -0.001688 -0.000203 -0.001021 42 H -0.000069 -0.000016 -0.000324 -0.000087 0.000071 -0.000780 43 H 0.689360 -0.002864 0.000640 0.000295 0.000238 -0.001715 44 H -0.002864 0.753743 -0.119781 -0.003745 0.001530 0.003728 45 H 0.000640 -0.119781 0.868439 0.009350 -0.004559 -0.006753 46 H 0.000295 -0.003745 0.009350 0.679115 -0.026424 -0.053549 47 H 0.000238 0.001530 -0.004559 -0.026424 0.620622 -0.007888 48 H -0.001715 0.003728 -0.006753 -0.053549 -0.007888 0.652752 Mulliken charges: 1 1 S -0.785169 2 F -0.304091 3 F -0.300350 4 O -0.538740 5 N 0.499640 6 N -0.360052 7 N -0.444846 8 N -0.015677 9 N -0.305619 10 C 0.356945 11 C 0.195663 12 C -0.510846 13 C -0.046032 14 C -0.088408 15 C -0.432536 16 C 1.201672 17 C 0.676269 18 C -0.320448 19 C -0.832153 20 C 0.802190 21 C -0.198995 22 C -0.347734 23 C 1.210341 24 C -0.510685 25 C 0.026882 26 C 0.526495 27 C -0.318233 28 C -0.083924 29 C 0.174441 30 C -0.336447 31 C 0.212780 32 H -0.011907 33 H 0.016646 34 H 0.562926 35 H 0.082445 36 H 0.011977 37 H 0.010037 38 H 0.049870 39 H 0.064476 40 H -0.039434 41 H 0.013360 42 H 0.070136 43 H 0.071201 44 H 0.023687 45 H 0.146905 46 H 0.062646 47 H 0.035906 48 H 0.026791 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.785169 2 F -0.304091 3 F -0.300350 4 O 0.024186 5 N 0.499640 6 N -0.360052 7 N -0.444846 8 N -0.015677 9 N -0.305619 10 C 0.345038 11 C 0.212308 12 C -0.340254 13 C -0.046032 14 C -0.005963 15 C -0.307193 16 C 1.201672 17 C 0.688246 18 C -0.320448 19 C -0.832153 20 C 0.802190 21 C -0.188958 22 C -0.297864 23 C 1.210341 24 C -0.446209 25 C -0.012552 26 C 0.526495 27 C -0.304874 28 C -0.083924 29 C 0.244577 30 C -0.265246 31 C 0.212780 Electronic spatial extent (au): = 99743.5523 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -11.3878 Y= 0.7805 Z= -2.9511 Tot= 11.7898 Quadrupole moment (field-independent basis, Debye-Ang): XX= -203.4918 YY= -194.6733 ZZ= -232.4417 XY= -92.9041 XZ= -85.9622 YZ= -4.4518 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.7105 YY= 15.5289 ZZ= -22.2394 XY= -92.9041 XZ= -85.9622 YZ= -4.4518 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -309.4594 YYY= -5091.7826 ZZZ= -3899.6140 XYY= -961.9043 XXY= -1696.3976 XXZ= -1222.9042 XZZ= -964.9248 YZZ= -1551.8409 YYZ= -1181.0445 XYZ= -536.3105 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4237.3218 YYYY= -93397.6253 ZZZZ= -58627.2478 XXXY= -2253.0355 XXXZ= -2863.1723 YYYX= -11230.6486 YYYZ= -26986.8123 ZZZX= -12039.7533 ZZZY= -23940.7948 XXYY= -16285.6729 XXZZ= -10974.4234 YYZZ= -21561.8541 XXYZ= -8505.0516 YYXZ= -4751.1163 ZZXY= -5238.4888 N-N= 3.135021082655D+03 E-N=-1.047705196662D+04 KE= 1.788448947316D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RAPFD TD-FC\6-311++G(2d,3p)\C22H 17F2N5O1S1\JACOL\26-Feb-2024\0\\# apfd/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf(cpcm, solvent=chloroform)\\gaussian input\\0,1\S,0,-2.995 936,7.979336,6.700014\F,0,-2.025396,10.793241,2.825096\F,0,2.451663,9. 492844,0.04406\O,0,1.048677,8.394975,4.494279\N,0,1.086027,11.149278,5 .102094\N,0,2.097042,10.86211,5.947819\N,0,2.723938,12.460355,4.473064 \N,0,-0.52807,7.361688,6.474258\N,0,3.815126,4.275759,11.919164\C,0,3. 05193,11.675309,5.531691\C,0,1.478433,12.09421,4.228377\C,0,-0.145745, 10.401606,5.140512\C,0,-0.086174,9.166726,4.198457\C,0,-1.387629,8.317 744,4.367629\C,0,-1.372945,7.095182,3.4429\C,0,-1.517968,7.870663,5.79 5371\C,0,-2.201399,7.295545,8.057925\C,0,-0.887283,7.037199,7.762377\C ,0,3.017751,4.747224,11.215795\C,0,0.113349,6.455741,8.663744\C,0,-0.0 88985,6.423675,10.051639\C,0,0.85828,5.861453,10.892576\C,0,2.036641,5 .325517,10.352126\C,0,2.254667,5.360351,8.967737\C,0,1.29803,5.921808, 8.135592\C,0,0.055862,9.646919,2.763071\C,0,1.196454,9.331174,2.025184 \C,0,1.34023,9.811701,0.731402\C,0,0.380225,10.610017,0.125274\C,0,-0. 763064,10.931693,0.851017\C,0,-0.904335,10.449555,2.143189\H,0,4.01866 2,11.706863,6.015548\H,0,0.832319,12.479272,3.452386\H,0,0.86356,7.954 28,5.347328\H,0,-2.244386,8.950301,4.120632\H,0,-2.739354,7.102434,8.9 75451\H,0,-0.985538,6.858372,10.482487\H,0,0.698623,5.841807,11.96573\ H,0,3.168221,4.945582,8.554078\H,0,1.458411,5.944587,7.063056\H,0,1.96 8571,8.716725,2.47141\H,0,0.527755,10.969056,-0.887541\H,0,-1.546209,1 1.552202,0.428219\H,0,-0.971798,11.058751,4.865907\H,0,-0.284876,10.07 5114,6.172403\H,0,-0.491644,6.482799,3.6464\H,0,-2.267373,6.486088,3.5 97063\H,0,-1.343695,7.408181,2.395965\\Version=ES64L-G16RevA.03\HF=-17 94.6559038\RMSD=5.698e-09\PG=C01 [X(C22H17F2N5O1S1)]\\@ IF YOU GIVE EVERYONE A PIECE OF YOUR MIND, PRETTY SOON IT WILL BE ALL GONE. Job cpu time: 1 days 9 hours 54 minutes 30.1 seconds. Elapsed time: 0 days 8 hours 29 minutes 24.6 seconds. File lengths (MBytes): RWF= 5058 Int= 0 D2E= 0 Chk= 387 Scr= 1 Normal termination of Gaussian 16 at Mon Feb 26 10:02:03 2024.