Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_APF_opt_water_UV.com Output=Isavuconazole_GALJUC_2113413_APF_opt_water_UV.log Initial command: /opt/g16/l1.exe "/tmp/Gau-10949.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= 10951. 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 22-Feb-2024 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # apf/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf(cpcm, solvent=water) ---------------------------------------------------------------------- 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=1,74=-43/1,2,3,8; 4//1; 5/5=2,38=5,53=1/2; 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 -2.9655 7.97981 6.69972 F -1.99231 10.81755 2.78994 F 2.39232 9.34374 -0.04062 O 1.08374 8.42803 4.48159 N 1.11068 11.2153 5.09026 N 2.1267 10.94188 5.93693 N 2.67931 12.6536 4.56446 N -0.48948 7.38007 6.49242 N 3.76643 4.19919 11.97175 C 3.03982 11.82918 5.58183 C 1.45762 12.23349 4.28178 C -0.10958 10.43914 5.11453 C -0.05306 9.19633 4.18307 C -1.35262 8.34486 4.38003 C -1.37023 7.11981 3.45619 C -1.47552 7.89593 5.81057 C -2.18368 7.27772 8.05457 C -0.86412 7.03026 7.77228 C 2.98115 4.68124 11.26177 C 0.12352 6.43329 8.68189 C -0.11067 6.36235 10.06364 C 0.81996 5.7864 10.91273 C 2.01624 5.27311 10.38965 C 2.2658 5.34517 9.01198 C 1.32534 5.92054 8.17178 C 0.07241 9.64573 2.7312 C 1.18894 9.28408 1.9753 C 1.3039 9.70846 0.66022 C 0.34039 10.4923 0.04444 C -0.77814 10.86016 0.78575 C -0.891 10.43604 2.10011 H 3.99801 11.88635 6.08105 H 0.79824 12.63442 3.52472 H 0.89726 7.97944 5.33046 H -2.21078 8.98003 4.14437 H -2.73387 7.07014 8.96117 H -1.02076 6.77563 10.48574 H 0.63074 5.73902 11.97969 H 3.19069 4.94812 8.6074 H 1.51379 5.96939 7.10521 H 1.96127 8.67103 2.42253 H 0.46367 10.80504 -0.98629 H -1.56441 11.47155 0.35684 H -0.94192 11.08766 4.83692 H -0.25107 10.11533 6.14701 H -0.49084 6.49699 3.63583 H -2.26588 6.52029 3.63777 H -1.37186 7.42784 2.40781 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965500 7.979811 6.699717 2 9 0 -1.992311 10.817551 2.789944 3 9 0 2.392319 9.343743 -0.040619 4 8 0 1.083737 8.428030 4.481593 5 7 0 1.110684 11.215300 5.090258 6 7 0 2.126700 10.941880 5.936930 7 7 0 2.679311 12.653598 4.564458 8 7 0 -0.489483 7.380065 6.492420 9 7 0 3.766431 4.199194 11.971754 10 6 0 3.039816 11.829183 5.581827 11 6 0 1.457624 12.233495 4.281780 12 6 0 -0.109578 10.439135 5.114532 13 6 0 -0.053059 9.196331 4.183066 14 6 0 -1.352618 8.344861 4.380031 15 6 0 -1.370232 7.119806 3.456188 16 6 0 -1.475518 7.895927 5.810565 17 6 0 -2.183675 7.277716 8.054574 18 6 0 -0.864122 7.030264 7.772279 19 6 0 2.981151 4.681237 11.261766 20 6 0 0.123519 6.433293 8.681888 21 6 0 -0.110671 6.362355 10.063643 22 6 0 0.819957 5.786397 10.912734 23 6 0 2.016244 5.273112 10.389650 24 6 0 2.265803 5.345168 9.011985 25 6 0 1.325338 5.920537 8.171775 26 6 0 0.072413 9.645730 2.731195 27 6 0 1.188935 9.284080 1.975296 28 6 0 1.303897 9.708455 0.660223 29 6 0 0.340392 10.492295 0.044439 30 6 0 -0.778141 10.860163 0.785751 31 6 0 -0.891003 10.436041 2.100111 32 1 0 3.998010 11.886349 6.081051 33 1 0 0.798235 12.634419 3.524719 34 1 0 0.897258 7.979436 5.330463 35 1 0 -2.210778 8.980027 4.144366 36 1 0 -2.733868 7.070137 8.961169 37 1 0 -1.020760 6.775634 10.485740 38 1 0 0.630736 5.739017 11.979687 39 1 0 3.190690 4.948122 8.607403 40 1 0 1.513787 5.969393 7.105206 41 1 0 1.961270 8.671025 2.422525 42 1 0 0.463671 10.805037 -0.986294 43 1 0 -1.564409 11.471549 0.356839 44 1 0 -0.941921 11.087662 4.836915 45 1 0 -0.251066 10.115331 6.147007 46 1 0 -0.490836 6.496993 3.635825 47 1 0 -2.265881 6.520288 3.637774 48 1 0 -1.371858 7.427843 2.407805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928102 0.000000 3 F 8.717721 5.423023 0.000000 4 O 4.638674 4.246594 4.795969 0.000000 5 N 5.447387 3.883069 5.609921 2.853081 0.000000 6 N 5.940219 5.185097 6.193197 3.086295 1.350519 7 N 7.633316 5.323910 5.678401 4.517538 2.192204 8 N 2.556037 5.270971 7.405499 2.759833 4.385843 9 N 9.349135 12.699267 13.139698 9.010128 10.180065 10 C 7.220191 5.842971 6.181308 4.074874 2.083277 11 C 6.595777 4.016531 5.282751 3.829005 1.345632 12 C 4.088689 3.015227 5.833948 2.422634 1.446396 13 C 4.036801 2.886146 4.882737 1.404176 2.500706 14 C 2.848788 3.008618 5.879155 2.439889 3.848597 15 C 3.715504 3.808436 5.597352 2.963928 5.059466 16 C 1.737145 4.234042 7.161891 2.932420 4.269136 17 C 1.714592 6.346919 9.525772 4.976484 5.928283 18 C 2.543191 6.359246 8.774849 4.071427 5.348609 19 C 8.188745 11.582808 12.240490 7.975549 9.180421 20 C 3.982808 7.642870 9.471024 4.747997 6.061509 21 C 4.699171 8.734760 10.828192 6.070659 7.055306 22 C 6.073735 9.959974 11.623381 6.957541 7.966099 23 C 6.764584 10.225695 11.202767 6.762264 8.013313 24 C 6.297179 9.316239 9.897184 5.605869 7.153509 25 C 4.981853 7.996977 8.961038 4.468035 6.129954 26 C 5.268147 2.374805 3.627136 2.359971 3.017737 27 C 6.424998 3.624295 2.348533 2.650550 3.665886 28 C 7.595489 4.078087 1.344937 4.036190 4.683281 29 C 7.844375 3.617332 2.353043 4.949958 5.155228 30 C 6.932241 2.343675 3.610296 4.800115 4.714081 31 C 5.611861 1.354363 4.068912 3.688247 3.681708 32 H 8.008387 6.917923 6.820406 4.797001 3.125481 33 H 6.775816 3.409993 5.106984 4.323289 2.135986 34 H 4.098263 4.781082 5.739779 0.978055 3.251779 35 H 2.846025 2.293181 6.231765 3.357417 4.113790 36 H 2.448535 7.257895 10.605624 6.040247 6.851781 37 H 4.423350 8.746787 11.359953 6.573363 7.305129 38 H 6.769945 10.822350 12.672213 7.978560 8.813867 39 H 7.122435 9.754821 9.733816 5.794076 7.481594 40 H 4.926481 7.376913 7.951155 3.621213 5.634008 41 H 6.560885 4.513687 2.589485 2.251416 3.783336 42 H 8.877831 4.504662 2.597954 5.994367 6.124657 43 H 7.374781 2.555546 4.510125 5.769686 5.443073 44 H 4.150137 2.316543 6.160255 3.362021 2.072115 45 H 3.497726 3.846416 6.772706 2.720715 2.044753 46 H 4.208342 4.651576 5.471088 2.631256 5.190632 47 H 3.463404 4.388636 6.572770 3.946068 5.962721 48 H 4.611385 3.467148 4.882057 3.366143 5.263402 6 7 8 9 10 6 N 0.000000 7 N 2.262529 0.000000 8 N 4.454156 6.447359 0.000000 9 N 9.196284 11.292777 7.632421 0.000000 10 C 1.321811 1.358184 5.751503 9.978771 0.000000 11 C 2.203509 1.322465 5.677494 11.358533 2.087324 12 C 2.435165 3.603378 3.376509 10.048970 3.474087 13 C 3.297625 4.423121 2.970253 10.011171 4.295849 14 C 4.612385 5.903870 2.477503 10.051143 5.733959 15 C 5.743767 6.946216 3.172091 10.364851 6.793018 16 C 4.719086 6.438231 1.305107 8.894049 5.992584 17 C 6.040683 8.045474 2.306748 7.760500 7.356303 18 C 5.254927 7.380238 1.378678 6.862403 6.562655 19 C 8.263148 10.416505 6.486573 1.163234 9.130076 20 C 5.645785 7.885271 2.462909 5.393072 6.872466 21 C 6.558021 8.809357 3.732675 4.832398 7.739409 22 C 7.283214 9.535002 4.877867 3.510334 8.358326 23 C 7.209289 9.425714 5.089825 2.592201 8.194201 24 C 6.387370 8.565316 4.252131 3.510751 7.376146 25 C 5.554332 7.757583 2.871242 4.833404 6.675280 26 C 4.022044 4.382241 4.426712 11.344534 4.658224 27 C 4.395708 4.503180 5.181387 11.507768 4.786478 28 C 5.481056 5.080225 6.530860 12.820560 5.633213 29 C 6.173692 5.529226 7.207713 13.914083 6.303715 30 C 5.914341 5.426694 6.690327 13.789427 6.206298 31 C 4.907503 4.872136 5.365872 12.571368 5.432728 32 H 2.101093 2.151207 6.372865 9.687433 1.081956 33 H 3.232378 2.149389 6.170389 12.301041 3.147187 34 H 3.264262 5.060659 1.905896 8.162667 4.412968 35 H 5.086833 6.130626 3.322061 10.947666 6.144324 36 H 6.910972 8.933567 3.350827 7.717501 8.209988 37 H 6.925011 9.127024 4.073598 5.635910 8.128653 38 H 8.113113 10.343776 5.835926 3.493380 9.155676 39 H 6.647453 8.716724 4.891950 3.494457 7.518369 40 H 5.144527 7.245167 2.525588 5.647238 6.243924 41 H 4.187504 4.578684 4.923090 10.697834 4.595477 42 H 7.121476 6.255964 8.280706 14.914972 7.129208 43 H 6.711352 6.091835 7.452588 14.704124 6.973327 44 H 3.263084 3.954707 4.085544 10.978411 4.118128 45 H 2.526081 4.187406 2.767279 9.223266 3.753215 46 H 5.648327 6.986843 2.989975 9.638045 6.684660 47 H 6.643144 7.932916 3.470419 10.546634 7.753330 48 H 6.086303 6.954972 4.179109 11.326752 6.993502 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393563 1.554151 0.000000 14 C 4.798811 2.543742 1.566094 0.000000 15 C 5.901541 3.918839 2.564225 1.534456 0.000000 16 C 5.454815 2.969539 2.522537 1.504352 2.481238 17 C 7.214761 4.789603 4.817591 3.915574 4.672449 18 C 6.681893 4.387865 4.269909 3.670714 4.346586 19 C 10.396054 8.971872 8.927514 8.919752 9.263272 20 C 7.401563 5.369091 5.282514 4.933462 5.478187 21 C 8.388073 6.412007 6.528087 6.146235 6.768950 22 C 9.270450 7.492073 7.594619 7.344524 7.885112 23 C 9.277126 7.683345 7.628587 7.543235 7.934191 24 C 8.395061 6.839669 6.597502 6.598949 6.872916 25 C 7.416401 5.641227 5.342341 5.236995 5.562473 26 C 3.319586 2.518513 1.525002 2.538037 2.997854 27 C 3.753813 3.588188 2.534659 3.622758 3.664213 28 C 4.417594 4.729976 3.809727 4.770056 4.655050 29 C 4.715405 5.090299 4.354602 5.125926 5.093128 30 C 4.371145 4.400294 3.851731 4.424434 4.633797 31 C 3.675128 3.114060 2.564709 3.127964 3.614695 32 H 3.132323 4.461039 5.220125 6.638134 7.643812 33 H 1.081053 2.858479 3.602578 4.874221 5.926036 34 H 4.417099 2.666545 1.923657 2.469575 3.064862 35 H 4.905213 2.735920 2.168879 1.093349 2.154189 36 H 8.131762 5.747492 5.876879 4.951727 5.671577 37 H 8.626688 6.565163 6.820551 6.312867 7.046644 38 H 10.105432 8.352816 8.556161 8.275197 8.863435 39 H 8.648190 7.296790 6.938584 7.074614 7.214793 40 H 6.871234 5.155259 4.626774 4.613643 4.791278 41 H 4.049899 3.829037 2.726348 3.862650 3.817544 42 H 5.548066 6.138614 5.438495 6.176473 6.056383 43 H 5.011827 5.081147 4.701150 5.099716 5.346152 44 H 2.716418 1.091079 2.189687 2.810760 4.223001 45 H 3.299290 1.091271 2.177345 2.733164 4.179259 46 H 6.092718 4.227578 2.788825 2.170513 1.092476 47 H 6.849815 4.710395 3.514987 2.171189 1.092970 48 H 5.883200 4.241179 2.831666 2.175079 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229686 1.371912 0.000000 19 C 7.740266 6.610840 5.699173 0.000000 20 C 3.597320 2.535689 1.469421 4.229838 0.000000 21 C 4.722639 3.028463 2.502826 3.717663 1.403255 22 C 5.979252 4.406236 3.774359 2.452338 2.424907 23 C 6.327684 5.206759 4.270213 1.428967 2.800871 24 C 5.545534 4.944616 3.764685 2.452354 2.425358 25 C 4.162003 3.764152 2.486931 3.718283 1.402677 26 C 3.865284 6.247863 5.755892 10.289684 6.762626 27 C 4.871916 7.235856 6.549789 10.518399 7.364813 28 C 6.126698 8.529248 7.902807 11.852376 8.744546 29 C 6.579275 8.992591 8.553129 12.906217 9.546102 30 C 5.875524 8.224673 7.967879 12.730212 9.097206 31 C 4.534458 6.863064 6.616157 11.491182 7.769880 32 H 6.779096 7.959116 7.076874 8.932382 7.177176 33 H 5.731348 7.622706 7.225770 11.308409 8.093553 34 H 2.422300 4.171971 3.156874 7.099372 3.771111 35 H 2.119457 4.264777 4.333222 9.802709 5.702973 36 H 3.491659 1.080609 2.216077 6.607650 2.940787 37 H 4.828988 2.741355 2.729880 4.583013 2.163436 38 H 6.866341 5.069025 4.648032 2.675586 3.408044 39 H 6.187516 5.883573 4.634031 2.675963 3.408639 40 H 3.784650 4.035373 2.687915 4.592330 2.152667 41 H 4.887853 7.130347 6.268557 9.751448 6.896695 42 H 7.643341 10.059211 9.629359 13.923132 10.616101 43 H 6.521971 8.787881 8.672033 13.626734 9.876212 44 H 3.379333 5.139161 5.008482 9.884912 6.130427 45 H 2.556996 3.927575 3.540478 8.132488 4.485905 46 H 2.766967 4.795891 4.187359 8.573601 5.083723 47 H 2.690367 4.482028 4.395354 9.436032 5.582104 48 H 3.436368 5.706802 5.403096 10.241345 6.526055 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790749 2.428580 1.401939 0.000000 25 C 2.415883 2.790387 2.411531 1.386173 0.000000 26 C 8.036098 9.076941 9.030515 7.921750 6.711691 27 C 8.697517 9.604568 9.358080 8.135703 7.051835 28 C 10.080759 10.987753 10.716411 9.471825 8.412621 29 C 10.846396 11.853071 11.707764 10.517462 9.376816 30 C 10.332235 11.439091 11.456815 10.361066 9.131149 31 C 8.978957 10.109842 10.189425 9.146388 7.884608 32 H 7.953415 8.405629 8.137956 7.374142 6.863324 33 H 9.106175 10.073661 10.139017 9.241051 8.182248 34 H 5.102339 5.998095 5.845656 4.729259 3.534879 35 H 6.804447 8.074369 8.403125 7.546237 6.171274 36 H 2.932161 4.252795 5.275739 5.289122 4.292071 37 H 1.085001 2.132874 3.389720 3.875524 3.404380 38 H 2.146965 1.084637 2.159842 3.411131 3.874999 39 H 3.875522 3.411397 2.159015 1.084780 2.148232 40 H 3.397886 3.874553 3.394826 2.142660 1.084191 41 H 8.246792 9.039210 8.661635 7.387493 6.404957 42 H 11.923439 12.919000 12.744598 11.533578 10.414943 43 H 11.065228 12.224282 12.324731 11.274512 10.011873 44 H 7.094941 8.253678 8.566948 7.790824 6.554459 45 H 5.426286 6.526784 6.825526 6.107142 4.917421 46 H 6.440458 7.428091 7.307358 6.150517 4.919922 47 H 6.779503 7.936374 8.091963 7.127357 5.814957 48 H 7.831840 8.934888 8.934873 7.822104 6.539892 26 27 28 29 30 26 C 0.000000 27 C 1.395993 0.000000 28 C 2.410272 1.386624 0.000000 29 C 2.829690 2.430641 1.386339 0.000000 30 C 2.446026 2.787193 2.382660 1.391397 0.000000 31 C 1.396792 2.380911 2.724013 2.396933 1.385698 32 H 5.626031 5.614261 6.433261 7.194598 7.204504 33 H 3.176281 3.711890 4.125809 4.112258 3.624209 34 H 3.195794 3.611692 4.996599 5.879338 5.635597 35 H 2.766437 4.044176 5.002279 5.060121 4.107025 36 H 7.302155 8.312181 9.600519 10.033460 9.220988 37 H 8.340590 9.143452 10.514098 11.166336 10.527679 38 H 10.055284 10.628589 12.014152 12.850218 12.390128 39 H 8.143770 8.172662 9.454017 10.591808 10.577433 40 H 5.892791 6.116262 7.454022 8.466872 8.313127 41 H 2.147815 1.082752 2.148048 3.405813 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871089 3.380491 2.164440 1.084424 44 H 2.746288 3.997789 4.938691 4.996660 4.060851 45 H 3.463082 4.490852 5.717364 6.142740 5.438350 46 H 3.324177 3.653333 4.731676 5.436123 5.219456 47 H 4.007230 4.726323 5.636802 5.956640 5.402029 48 H 2.666369 3.192231 3.926181 4.231804 3.842444 31 32 33 34 35 31 C 0.000000 32 H 6.469445 0.000000 33 H 3.117034 4.163292 0.000000 34 H 4.434857 5.044008 4.993935 0.000000 35 H 2.835624 7.123658 4.774170 3.473888 0.000000 36 H 7.861271 8.764083 8.543534 5.214780 5.207964 37 H 9.150639 8.408849 9.278465 5.630703 6.818249 38 H 11.044625 9.160902 10.911513 7.021588 8.942628 39 H 9.440462 7.427867 9.520330 5.018668 8.083985 40 H 7.126355 6.498509 7.599636 2.751380 5.630531 41 H 3.369673 5.279340 4.275041 3.172778 4.523959 42 H 3.390751 7.975472 4.879325 6.933501 6.066878 43 H 2.136527 7.992444 4.119444 6.556797 4.579392 44 H 2.813769 5.156423 2.672538 3.645166 2.555728 45 H 4.109713 4.603857 3.784605 2.558797 3.023236 46 H 4.246722 7.427922 6.272324 2.645041 3.063050 47 H 4.425813 8.602357 6.839897 3.872952 2.511969 48 H 3.061887 7.887109 5.750238 3.740999 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312096 0.000000 38 H 4.712101 2.456398 0.000000 39 H 6.303054 4.960268 4.307108 0.000000 40 H 4.764327 4.301391 4.959175 2.472164 0.000000 41 H 8.207376 8.803434 10.084956 7.322854 5.424625 42 H 11.096204 12.249375 13.921535 11.566292 9.484649 43 H 9.735222 11.177737 13.144245 11.542871 9.235230 44 H 6.030013 7.106970 9.060930 8.305962 6.113291 45 H 4.832910 5.529069 7.345056 6.678269 4.606697 46 H 5.806804 6.876031 8.452957 6.377243 4.041470 47 H 5.372139 6.964924 8.865003 7.546064 5.158727 48 H 6.702955 8.111823 9.923882 8.087081 5.702596 41 42 43 44 45 41 H 0.000000 42 H 4.291487 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483072 5.997110 4.539377 0.000000 45 H 4.566423 7.202120 6.090176 1.771736 0.000000 46 H 3.494472 6.390173 6.053967 4.766585 4.410884 47 H 4.896050 6.869609 5.980935 4.904255 4.824942 48 H 3.557451 5.127818 4.538182 4.413581 4.739240 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 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): 0.2293041 0.0722041 0.0655540 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 3119.1527406746 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1066 RedAO= T EigKep= 1.29D-06 NBF= 1066 NBsUse= 1059 1.00D-06 EigRej= 8.01D-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= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2222. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 1102 309. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3138. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2212 1157. Error on total polarization charges = 0.02098 SCF Done: E(RAPF) = -1794.60792447 A.U. after 15 cycles NFock= 15 Conv=0.52D-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 0.12715563D+03 NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 78.3553, EpsInf= 1.7778) Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2222. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 1102 309. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3138. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2212 1157. 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 7 New state 6 was old state 5 New state 7 was old state 8 New state 8 was old state 12 New state 10 was old state 15 Iteration 2 Dimension 60 NMult 40 NNew 20 New state 4 was old state 5 New state 5 was old state 4 New state 7 was old state 9 New state 9 was old state 7 New state 10 was old state 13 Iteration 3 Dimension 80 NMult 60 NNew 20 New state 2 was old state 3 New state 3 was old state 2 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 136 NMult 120 NNew 16 Iteration 7 Dimension 140 NMult 136 NNew 4 *********************************************************************** 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 -1.7706 1.1087 -1.5745 6.8431 0.6940 2 -0.2979 -0.0736 0.4325 0.2813 0.0318 3 -0.2537 0.3227 -0.6428 0.5817 0.0659 4 -0.0650 -0.4027 0.6599 0.6019 0.0720 5 0.2357 -0.2298 0.3880 0.2589 0.0316 6 -0.1350 0.2730 -0.6654 0.5355 0.0670 7 0.1983 -0.2064 0.3344 0.1938 0.0246 8 -0.4461 0.2914 -0.1339 0.3019 0.0391 9 -0.1579 0.1153 0.1548 0.0622 0.0081 10 0.0446 0.1075 -0.0724 0.0188 0.0025 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.2694 -0.1684 0.2391 0.1581 0.6929 2 0.0511 0.0126 -0.0733 0.0081 0.0320 3 0.0429 -0.0547 0.1093 0.0168 0.0659 4 0.0127 0.0725 -0.1195 0.0197 0.0731 5 -0.0431 0.0420 -0.0712 0.0087 0.0317 6 0.0259 -0.0517 0.1260 0.0192 0.0683 7 -0.0377 0.0390 -0.0638 0.0070 0.0245 8 0.0865 -0.0572 0.0259 0.0114 0.0392 9 0.0306 -0.0227 -0.0301 0.0024 0.0081 10 -0.0085 -0.0207 0.0138 0.0007 0.0023 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 5.6472 4.4138 -3.1831 2 -1.2990 0.1939 -0.8263 3 2.2692 0.9808 -0.4361 4 -2.8839 -0.7346 -0.4694 5 -1.5445 -0.8062 0.5054 6 2.2810 -0.1114 -0.6320 7 -1.4005 -0.9050 0.4168 8 1.4912 1.7270 -0.7846 9 -0.1739 0.5780 -0.4719 10 0.4407 0.2878 0.2456 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0789 -4.1554 7.7803 2.9983 4.8742 0.1311 2 -0.1902 0.5061 -1.6183 0.7301 0.7913 -1.0103 3 0.1734 -1.4695 3.0181 0.3660 0.8732 0.6541 4 -0.7436 2.1848 -1.5835 0.5477 0.1031 -1.1741 5 -0.1463 1.0882 -2.0223 -0.4052 -0.8466 -0.2876 6 -0.0112 -1.8521 1.3902 0.6625 0.0135 2.1842 7 -0.1823 0.9242 -2.1944 -0.1862 -0.9079 -0.0049 8 0.3536 -1.4082 0.6019 0.9184 1.5400 -0.5971 9 0.0766 -0.7518 -0.7756 0.3093 0.3156 -0.7119 10 -0.1083 -0.5655 0.6109 -0.2599 0.1303 -0.2147 <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 77.4880 182.8786 -180.6409 26.5752 89.68 2 -1.0454 -8.0957 -4.7969 -4.6460 91.37 3 -28.1972 78.6578 -66.9603 -5.4999 90.70 4 -138.0833 138.0931 -132.8351 -44.2751 94.57 5 -10.5048 27.3255 -29.6525 -4.2773 91.12 6 19.3878 -89.0495 14.2600 -18.4673 92.57 7 -27.0900 26.9554 -33.6845 -11.2730 93.63 8 -13.1615 60.3608 -11.5445 11.8849 87.82 9 -1.9334 -6.6120 -6.9081 -5.1512 96.56 10 -6.1945 9.0710 -25.4512 -7.5249 114.38 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 7070.7391 -3460.5986 -3544.1374 22.0010 2 -273.6879 10.0871 252.7402 -3.6202 3 407.0320 -223.8175 -198.2406 -5.0087 4 -132.5369 -209.2151 219.0418 -40.9034 5 257.4841 -130.9874 -138.6775 -4.0603 6 217.7832 21.5043 -297.4056 -19.3727 7 196.4082 -132.0749 -98.5687 -11.4118 8 470.4608 -355.9257 -74.2854 13.4166 9 -19.4256 -47.1373 51.6616 -4.9671 10 -13.8981 -21.8818 12.5813 -7.7329 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.4770 -0.1867 -0.3765 1.0401 0.6934 2 -0.0152 -0.0009 -0.0317 0.0479 0.0319 3 -0.0109 -0.0177 -0.0702 0.0988 0.0659 4 -0.0008 -0.0292 -0.0788 0.1089 0.0726 5 -0.0102 -0.0097 -0.0276 0.0474 0.0316 6 -0.0035 -0.0141 -0.0838 0.1014 0.0676 7 -0.0075 -0.0081 -0.0213 0.0369 0.0246 8 -0.0386 -0.0167 -0.0035 0.0587 0.0392 9 -0.0048 -0.0026 -0.0047 0.0121 0.0081 10 -0.0004 -0.0022 -0.0010 0.0036 0.0024 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 4.1394 eV 299.52 nm f=0.6940 =0.000 113 -> 114 0.69885 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-DFT) = -1794.45580427 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 4.6130 eV 268.77 nm f=0.0318 =0.000 109 -> 114 0.36974 112 -> 114 0.25181 113 -> 115 0.46969 113 -> 116 -0.15975 113 -> 117 0.18387 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 4.6222 eV 268.24 nm f=0.0659 =0.000 109 -> 114 -0.14374 112 -> 114 0.65163 113 -> 115 -0.19618 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 4.8851 eV 253.80 nm f=0.0720 =0.000 109 -> 114 -0.37022 113 -> 115 0.45442 113 -> 116 0.12081 113 -> 117 -0.31500 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 4.9749 eV 249.22 nm f=0.0316 =0.000 111 -> 114 0.69511 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 5.1072 eV 242.76 nm f=0.0670 =0.000 110 -> 118 -0.23928 112 -> 115 0.37163 112 -> 116 0.44622 113 -> 116 -0.22766 113 -> 117 -0.11211 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 5.1840 eV 239.17 nm f=0.0246 =0.000 106 -> 114 0.15103 107 -> 114 0.17902 110 -> 114 0.63235 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 5.2834 eV 234.67 nm f=0.0391 =0.000 103 -> 114 0.11669 106 -> 114 0.25522 107 -> 114 0.49081 107 -> 115 0.11713 108 -> 114 -0.10454 109 -> 114 0.18085 110 -> 114 -0.22601 113 -> 116 0.11615 113 -> 117 -0.16611 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 5.2954 eV 234.14 nm f=0.0081 =0.000 112 -> 115 0.36266 113 -> 116 0.56514 113 -> 117 0.10088 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 5.3592 eV 231.35 nm f=0.0025 =0.000 108 -> 114 -0.12538 110 -> 118 0.12243 111 -> 115 -0.14495 112 -> 115 0.37930 112 -> 116 -0.36236 112 -> 117 -0.17465 113 -> 116 -0.22482 113 -> 117 -0.17923 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.99796 -24.75877 -24.75261 -19.17669 -14.45092 Alpha occ. eigenvalues -- -14.38528 -14.37707 -14.36515 -14.35514 -10.30102 Alpha occ. eigenvalues -- -10.29749 -10.29478 -10.28864 -10.27082 -10.26055 Alpha occ. eigenvalues -- -10.25674 -10.25629 -10.25426 -10.25077 -10.24758 Alpha occ. eigenvalues -- -10.24394 -10.23897 -10.23771 -10.23314 -10.23284 Alpha occ. eigenvalues -- -10.22611 -10.22564 -10.22445 -10.22325 -10.22197 Alpha occ. eigenvalues -- -10.19613 -8.03108 -5.97685 -5.97321 -5.97081 Alpha occ. eigenvalues -- -1.26845 -1.26401 -1.11593 -1.06969 -1.01159 Alpha occ. eigenvalues -- -0.94406 -0.93744 -0.90833 -0.90696 -0.87431 Alpha occ. eigenvalues -- -0.85261 -0.83753 -0.82725 -0.80338 -0.79202 Alpha occ. eigenvalues -- -0.78393 -0.76683 -0.75575 -0.69910 -0.68513 Alpha occ. eigenvalues -- -0.66831 -0.65938 -0.65187 -0.65136 -0.63119 Alpha occ. eigenvalues -- -0.61925 -0.61381 -0.58577 -0.58307 -0.56983 Alpha occ. eigenvalues -- -0.56347 -0.55952 -0.54482 -0.53925 -0.52203 Alpha occ. eigenvalues -- -0.51231 -0.50506 -0.50081 -0.49446 -0.49216 Alpha occ. eigenvalues -- -0.48268 -0.47855 -0.46847 -0.46529 -0.46327 Alpha occ. eigenvalues -- -0.45462 -0.45316 -0.45201 -0.44630 -0.44267 Alpha occ. eigenvalues -- -0.43657 -0.42687 -0.42394 -0.41925 -0.40914 Alpha occ. eigenvalues -- -0.40297 -0.39902 -0.39676 -0.38938 -0.38536 Alpha occ. eigenvalues -- -0.38080 -0.37952 -0.37410 -0.36737 -0.36056 Alpha occ. eigenvalues -- -0.35722 -0.35566 -0.32175 -0.31825 -0.31082 Alpha occ. eigenvalues -- -0.30656 -0.30552 -0.30357 -0.29061 -0.28533 Alpha occ. eigenvalues -- -0.27945 -0.26346 -0.24948 Alpha virt. eigenvalues -- -0.07884 -0.04761 -0.03731 -0.03034 -0.01845 Alpha virt. eigenvalues -- -0.01007 -0.00568 -0.00069 0.00782 0.01173 Alpha virt. eigenvalues -- 0.01283 0.01457 0.01627 0.01706 0.02212 Alpha virt. eigenvalues -- 0.02923 0.03001 0.03185 0.03423 0.03490 Alpha virt. eigenvalues -- 0.03692 0.04241 0.04797 0.05043 0.05268 Alpha virt. eigenvalues -- 0.05820 0.05901 0.06199 0.06272 0.06889 Alpha virt. eigenvalues -- 0.07018 0.07191 0.07655 0.07897 0.08116 Alpha virt. eigenvalues -- 0.08476 0.08700 0.08923 0.09089 0.09556 Alpha virt. eigenvalues -- 0.09773 0.09977 0.10554 0.10629 0.10720 Alpha virt. eigenvalues -- 0.11066 0.11182 0.11389 0.11597 0.11778 Alpha virt. eigenvalues -- 0.11940 0.12320 0.12455 0.12669 0.12867 Alpha virt. eigenvalues -- 0.12930 0.13178 0.13281 0.13415 0.13593 Alpha virt. eigenvalues -- 0.13686 0.13965 0.14088 0.14158 0.14317 Alpha virt. eigenvalues -- 0.14652 0.14879 0.15021 0.15221 0.15560 Alpha virt. eigenvalues -- 0.15720 0.15790 0.16146 0.16236 0.16438 Alpha virt. eigenvalues -- 0.16672 0.16889 0.16974 0.17259 0.17596 Alpha virt. eigenvalues -- 0.17887 0.17931 0.17981 0.18324 0.18622 Alpha virt. eigenvalues -- 0.18865 0.19172 0.19309 0.19420 0.19632 Alpha virt. eigenvalues -- 0.19729 0.20065 0.20359 0.20596 0.20888 Alpha virt. eigenvalues -- 0.21172 0.21277 0.21494 0.21749 0.21881 Alpha virt. eigenvalues -- 0.22427 0.22439 0.22845 0.22989 0.23215 Alpha virt. eigenvalues -- 0.23541 0.23579 0.23911 0.24164 0.24334 Alpha virt. eigenvalues -- 0.24720 0.24994 0.25113 0.25264 0.25461 Alpha virt. eigenvalues -- 0.25501 0.25744 0.25926 0.25963 0.26619 Alpha virt. eigenvalues -- 0.26705 0.26754 0.26846 0.27191 0.27318 Alpha virt. eigenvalues -- 0.27607 0.27711 0.27976 0.28089 0.28279 Alpha virt. eigenvalues -- 0.28480 0.28563 0.28758 0.29110 0.29323 Alpha virt. eigenvalues -- 0.29520 0.29820 0.29898 0.30035 0.30378 Alpha virt. eigenvalues -- 0.30742 0.30923 0.31042 0.31582 0.31730 Alpha virt. eigenvalues -- 0.31890 0.32190 0.32259 0.32704 0.33024 Alpha virt. eigenvalues -- 0.33460 0.33926 0.34065 0.34154 0.34284 Alpha virt. eigenvalues -- 0.34530 0.34970 0.35099 0.35449 0.35762 Alpha virt. eigenvalues -- 0.36207 0.36256 0.36708 0.36818 0.37431 Alpha virt. eigenvalues -- 0.37688 0.38337 0.38545 0.38749 0.38988 Alpha virt. eigenvalues -- 0.39317 0.39424 0.39863 0.40285 0.40784 Alpha virt. eigenvalues -- 0.40895 0.41155 0.41542 0.41849 0.41962 Alpha virt. eigenvalues -- 0.42073 0.42241 0.42602 0.43021 0.43314 Alpha virt. eigenvalues -- 0.43969 0.44072 0.44521 0.44816 0.45242 Alpha virt. eigenvalues -- 0.45523 0.45596 0.45923 0.46505 0.46764 Alpha virt. eigenvalues -- 0.47085 0.47370 0.47596 0.47782 0.48188 Alpha virt. eigenvalues -- 0.48397 0.48570 0.48990 0.49414 0.49738 Alpha virt. eigenvalues -- 0.50133 0.50188 0.50462 0.51108 0.51549 Alpha virt. eigenvalues -- 0.51742 0.52051 0.52181 0.52343 0.52978 Alpha virt. eigenvalues -- 0.53584 0.53984 0.54109 0.54661 0.55169 Alpha virt. eigenvalues -- 0.55521 0.55660 0.56063 0.56267 0.56673 Alpha virt. eigenvalues -- 0.56781 0.57040 0.57999 0.58347 0.58545 Alpha virt. eigenvalues -- 0.58876 0.59697 0.59793 0.60004 0.60401 Alpha virt. eigenvalues -- 0.60457 0.60822 0.61053 0.61646 0.62157 Alpha virt. eigenvalues -- 0.62307 0.62484 0.62840 0.63252 0.63742 Alpha virt. eigenvalues -- 0.63837 0.64105 0.64639 0.65143 0.65289 Alpha virt. eigenvalues -- 0.65607 0.66020 0.66212 0.66608 0.66865 Alpha virt. eigenvalues -- 0.67402 0.67578 0.67893 0.67990 0.68360 Alpha virt. eigenvalues -- 0.68679 0.69124 0.69411 0.69755 0.69915 Alpha virt. eigenvalues -- 0.70167 0.70867 0.71231 0.71381 0.72140 Alpha virt. eigenvalues -- 0.72398 0.72715 0.73086 0.73406 0.73961 Alpha virt. eigenvalues -- 0.74018 0.74300 0.74428 0.74641 0.74950 Alpha virt. eigenvalues -- 0.75310 0.75569 0.75826 0.76486 0.76771 Alpha virt. eigenvalues -- 0.77030 0.77258 0.77560 0.78112 0.78233 Alpha virt. eigenvalues -- 0.78403 0.78762 0.79078 0.79431 0.79748 Alpha virt. eigenvalues -- 0.79888 0.80472 0.81079 0.81210 0.81736 Alpha virt. eigenvalues -- 0.81916 0.82166 0.82511 0.82763 0.83091 Alpha virt. eigenvalues -- 0.83476 0.83629 0.83826 0.84406 0.84571 Alpha virt. eigenvalues -- 0.85165 0.85566 0.85879 0.86195 0.87020 Alpha virt. eigenvalues -- 0.87108 0.87352 0.87945 0.88036 0.88525 Alpha virt. eigenvalues -- 0.88833 0.89113 0.89210 0.89393 0.89994 Alpha virt. eigenvalues -- 0.90062 0.90323 0.90770 0.90959 0.91272 Alpha virt. eigenvalues -- 0.91480 0.91905 0.92516 0.92945 0.93247 Alpha virt. eigenvalues -- 0.93452 0.93776 0.93860 0.94730 0.94859 Alpha virt. eigenvalues -- 0.95228 0.95497 0.95765 0.96413 0.96562 Alpha virt. eigenvalues -- 0.96825 0.97130 0.97805 0.98040 0.98329 Alpha virt. eigenvalues -- 0.98860 0.99382 0.99722 0.99968 1.00354 Alpha virt. eigenvalues -- 1.00552 1.00710 1.01141 1.01976 1.02630 Alpha virt. eigenvalues -- 1.02869 1.03178 1.03282 1.03938 1.04300 Alpha virt. eigenvalues -- 1.04681 1.05197 1.05661 1.05956 1.06159 Alpha virt. eigenvalues -- 1.06575 1.07392 1.07690 1.08125 1.08635 Alpha virt. eigenvalues -- 1.09015 1.09759 1.10093 1.10343 1.10942 Alpha virt. eigenvalues -- 1.11017 1.11723 1.11934 1.12365 1.12691 Alpha virt. eigenvalues -- 1.13616 1.14403 1.15389 1.15675 1.16073 Alpha virt. eigenvalues -- 1.16570 1.17448 1.17670 1.18168 1.18633 Alpha virt. eigenvalues -- 1.18858 1.19198 1.20115 1.20322 1.20932 Alpha virt. eigenvalues -- 1.21300 1.21464 1.22649 1.23029 1.23387 Alpha virt. eigenvalues -- 1.23698 1.24523 1.24868 1.25542 1.25772 Alpha virt. eigenvalues -- 1.26582 1.27062 1.27455 1.27794 1.28488 Alpha virt. eigenvalues -- 1.29644 1.30078 1.30294 1.31006 1.31230 Alpha virt. eigenvalues -- 1.32282 1.32897 1.33549 1.34128 1.34154 Alpha virt. eigenvalues -- 1.34894 1.35411 1.35779 1.36566 1.36995 Alpha virt. eigenvalues -- 1.37281 1.38855 1.39098 1.39524 1.40103 Alpha virt. eigenvalues -- 1.40541 1.41485 1.41863 1.42389 1.42484 Alpha virt. eigenvalues -- 1.43260 1.43719 1.43958 1.44314 1.44779 Alpha virt. eigenvalues -- 1.45597 1.45691 1.45986 1.46754 1.47527 Alpha virt. eigenvalues -- 1.48106 1.48413 1.49397 1.49619 1.50603 Alpha virt. eigenvalues -- 1.50829 1.51918 1.52125 1.52552 1.52882 Alpha virt. eigenvalues -- 1.53450 1.53691 1.54667 1.56259 1.56785 Alpha virt. eigenvalues -- 1.57424 1.57716 1.58007 1.58485 1.59491 Alpha virt. eigenvalues -- 1.60628 1.61089 1.61643 1.62406 1.64073 Alpha virt. eigenvalues -- 1.64698 1.65283 1.67070 1.67511 1.67777 Alpha virt. eigenvalues -- 1.68424 1.68842 1.69404 1.71132 1.71599 Alpha virt. eigenvalues -- 1.71756 1.72929 1.73158 1.73879 1.74352 Alpha virt. eigenvalues -- 1.76123 1.77259 1.77565 1.77950 1.79585 Alpha virt. eigenvalues -- 1.79920 1.80143 1.80685 1.81782 1.82394 Alpha virt. eigenvalues -- 1.83829 1.84640 1.85271 1.86446 1.87186 Alpha virt. eigenvalues -- 1.87562 1.88269 1.88879 1.89340 1.90432 Alpha virt. eigenvalues -- 1.90542 1.91412 1.93075 1.94577 1.95849 Alpha virt. eigenvalues -- 1.96716 1.97075 1.98486 1.99545 1.99827 Alpha virt. eigenvalues -- 2.00217 2.01325 2.02064 2.02661 2.03972 Alpha virt. eigenvalues -- 2.04722 2.04895 2.06304 2.06577 2.07333 Alpha virt. eigenvalues -- 2.08453 2.08959 2.09627 2.10175 2.10969 Alpha virt. eigenvalues -- 2.11794 2.12843 2.14401 2.15493 2.17145 Alpha virt. eigenvalues -- 2.17336 2.18227 2.18900 2.19421 2.20298 Alpha virt. eigenvalues -- 2.22068 2.23923 2.25468 2.26239 2.27325 Alpha virt. eigenvalues -- 2.27984 2.29680 2.30778 2.31101 2.31773 Alpha virt. eigenvalues -- 2.33248 2.34770 2.36312 2.37141 2.37692 Alpha virt. eigenvalues -- 2.38657 2.39406 2.40442 2.41817 2.42221 Alpha virt. eigenvalues -- 2.43324 2.45514 2.46059 2.46490 2.47942 Alpha virt. eigenvalues -- 2.48409 2.49601 2.50742 2.51576 2.53302 Alpha virt. eigenvalues -- 2.53657 2.54658 2.55060 2.56123 2.56524 Alpha virt. eigenvalues -- 2.58046 2.59330 2.61213 2.61932 2.62728 Alpha virt. eigenvalues -- 2.64405 2.65513 2.67215 2.68084 2.68473 Alpha virt. eigenvalues -- 2.69410 2.70981 2.71961 2.74815 2.76341 Alpha virt. eigenvalues -- 2.77773 2.79500 2.80532 2.83476 2.84150 Alpha virt. eigenvalues -- 2.84470 2.86093 2.89330 2.89476 2.90047 Alpha virt. eigenvalues -- 2.90208 2.90526 2.91606 2.92116 2.92767 Alpha virt. eigenvalues -- 2.93872 2.94539 2.94957 2.96257 2.96768 Alpha virt. eigenvalues -- 2.97211 2.97602 2.98402 2.99140 2.99325 Alpha virt. eigenvalues -- 3.02120 3.02697 3.04447 3.04624 3.05571 Alpha virt. eigenvalues -- 3.08357 3.08685 3.09824 3.10680 3.11500 Alpha virt. eigenvalues -- 3.12401 3.13590 3.14538 3.14939 3.15874 Alpha virt. eigenvalues -- 3.16147 3.17109 3.17989 3.19369 3.19529 Alpha virt. eigenvalues -- 3.19886 3.20708 3.22503 3.23596 3.24244 Alpha virt. eigenvalues -- 3.25096 3.26768 3.27586 3.28407 3.28961 Alpha virt. eigenvalues -- 3.30182 3.30606 3.30819 3.32124 3.32312 Alpha virt. eigenvalues -- 3.33572 3.33901 3.34594 3.35732 3.36611 Alpha virt. eigenvalues -- 3.36829 3.37492 3.38131 3.38849 3.40333 Alpha virt. eigenvalues -- 3.40505 3.40937 3.41436 3.42122 3.42328 Alpha virt. eigenvalues -- 3.43236 3.43560 3.44521 3.45144 3.45560 Alpha virt. eigenvalues -- 3.45830 3.46657 3.46992 3.47838 3.48668 Alpha virt. eigenvalues -- 3.48709 3.49149 3.49896 3.50172 3.50932 Alpha virt. eigenvalues -- 3.51559 3.52704 3.53438 3.54036 3.54986 Alpha virt. eigenvalues -- 3.55109 3.56057 3.56756 3.57533 3.58303 Alpha virt. eigenvalues -- 3.58999 3.59215 3.59610 3.60332 3.60774 Alpha virt. eigenvalues -- 3.61076 3.61496 3.62356 3.62647 3.62989 Alpha virt. eigenvalues -- 3.64267 3.64473 3.65156 3.65546 3.66488 Alpha virt. eigenvalues -- 3.66506 3.66976 3.67656 3.68367 3.68572 Alpha virt. eigenvalues -- 3.69629 3.70167 3.70222 3.70801 3.71683 Alpha virt. eigenvalues -- 3.72765 3.72933 3.73068 3.73679 3.75189 Alpha virt. eigenvalues -- 3.75263 3.76674 3.77704 3.78267 3.78750 Alpha virt. eigenvalues -- 3.79010 3.79484 3.80300 3.81261 3.81904 Alpha virt. eigenvalues -- 3.82938 3.83977 3.84971 3.85239 3.86069 Alpha virt. eigenvalues -- 3.86921 3.88181 3.88717 3.89168 3.89632 Alpha virt. eigenvalues -- 3.90602 3.91074 3.92447 3.93202 3.93946 Alpha virt. eigenvalues -- 3.94369 3.95979 3.98281 3.98983 3.99121 Alpha virt. eigenvalues -- 4.02056 4.02353 4.02637 4.03552 4.05034 Alpha virt. eigenvalues -- 4.06332 4.06958 4.08170 4.08395 4.08738 Alpha virt. eigenvalues -- 4.09149 4.09752 4.10691 4.12114 4.13374 Alpha virt. eigenvalues -- 4.14332 4.14534 4.17129 4.17777 4.18143 Alpha virt. eigenvalues -- 4.19836 4.21479 4.21621 4.23066 4.24732 Alpha virt. eigenvalues -- 4.26657 4.27023 4.31031 4.33163 4.34578 Alpha virt. eigenvalues -- 4.37938 4.41464 4.43411 4.45227 4.52322 Alpha virt. eigenvalues -- 4.52833 4.53747 4.55933 4.58279 4.60755 Alpha virt. eigenvalues -- 4.66159 4.69566 4.70633 4.77182 4.80686 Alpha virt. eigenvalues -- 4.82239 4.83225 4.83478 4.86282 4.87979 Alpha virt. eigenvalues -- 4.91048 4.97039 5.00287 5.02689 5.04846 Alpha virt. eigenvalues -- 5.06452 5.08144 5.09501 5.11197 5.12292 Alpha virt. eigenvalues -- 5.12581 5.14347 5.16166 5.18796 5.19526 Alpha virt. eigenvalues -- 5.22659 5.24280 5.27733 5.29928 5.30818 Alpha virt. eigenvalues -- 5.34289 5.36968 5.39221 5.42568 5.48228 Alpha virt. eigenvalues -- 5.54415 5.55807 5.62085 5.64932 5.72514 Alpha virt. eigenvalues -- 5.76078 5.81641 5.97107 5.99562 6.39319 Alpha virt. eigenvalues -- 6.47170 6.54170 6.65921 6.80975 6.87977 Alpha virt. eigenvalues -- 7.01900 7.14950 7.19123 7.30854 7.54421 Alpha virt. eigenvalues -- 8.20416 8.27888 8.28601 8.29266 8.31288 Alpha virt. eigenvalues -- 8.32310 8.37014 8.37615 8.38026 8.39687 Alpha virt. eigenvalues -- 8.42265 8.43277 8.44445 8.45226 8.45638 Alpha virt. eigenvalues -- 8.48807 8.51220 8.51408 8.52355 8.53301 Alpha virt. eigenvalues -- 8.54260 8.54981 8.55875 8.57244 8.57482 Alpha virt. eigenvalues -- 8.58897 8.60092 8.60890 8.61966 8.64436 Alpha virt. eigenvalues -- 8.68274 8.69019 8.69654 8.71548 8.71901 Alpha virt. eigenvalues -- 8.73167 8.73415 8.76672 8.78078 8.78899 Alpha virt. eigenvalues -- 8.79287 8.80711 8.81617 8.83702 8.86497 Alpha virt. eigenvalues -- 8.87082 8.88575 8.90282 8.92535 8.93313 Alpha virt. eigenvalues -- 8.97174 9.00203 9.10028 9.17176 9.21481 Alpha virt. eigenvalues -- 9.23620 9.27439 9.30474 9.52887 9.60781 Alpha virt. eigenvalues -- 9.78000 9.82857 17.41058 17.80362 17.91813 Alpha virt. eigenvalues -- 23.78322 23.81099 23.94355 23.98902 24.06077 Alpha virt. eigenvalues -- 24.08127 24.09947 24.10349 24.11478 24.13485 Alpha virt. eigenvalues -- 24.14457 24.15217 24.16436 24.18357 24.22016 Alpha virt. eigenvalues -- 24.23987 24.25570 24.26825 24.27928 24.32276 Alpha virt. eigenvalues -- 24.32784 24.36587 35.69378 35.70878 35.81223 Alpha virt. eigenvalues -- 35.83562 35.95115 50.27455 66.97181 67.01468 Alpha virt. eigenvalues -- 189.55280 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 19.281914 -0.007129 0.000012 0.016485 -0.017611 -0.004370 2 F -0.007129 9.247585 0.000183 -0.004153 -0.001927 -0.001995 3 F 0.000012 0.000183 9.347505 0.002957 0.000672 0.000111 4 O 0.016485 -0.004153 0.002957 8.503425 0.054879 -0.027078 5 N -0.017611 -0.001927 0.000672 0.054879 6.861059 -0.343500 6 N -0.004370 -0.001995 0.000111 -0.027078 -0.343500 7.626055 7 N 0.000022 -0.000063 0.000853 -0.005339 0.067877 -0.032903 8 N -0.204367 0.000122 -0.000029 0.035236 -0.010329 0.006251 9 N 0.000055 0.000000 0.000000 0.000000 0.000000 -0.000000 10 C 0.005944 -0.002365 0.000994 0.018457 0.023502 0.237839 11 C -0.007811 -0.010981 -0.011089 -0.025808 0.270454 -0.160309 12 C 0.244827 -0.076075 -0.000907 -0.078490 -0.603985 -0.118194 13 C 0.154659 -0.124073 -0.037296 0.106159 -0.120929 0.000424 14 C 0.203169 -0.032110 0.003528 -0.077551 0.006000 -0.045186 15 C -0.170107 -0.027526 -0.004362 0.115411 -0.004797 -0.001426 16 C -1.862134 0.030409 0.000157 0.033377 0.014812 -0.001697 17 C -3.633466 -0.001878 -0.000004 -0.064527 0.001078 0.023402 18 C 3.102630 0.005043 0.000010 -0.030053 0.010961 -0.021473 19 C -0.017447 -0.000000 -0.000000 -0.000225 -0.000238 0.000283 20 C 0.314313 -0.000045 -0.000002 0.011307 0.001611 -0.002538 21 C -0.246214 -0.000021 -0.000000 0.000360 0.000043 0.001497 22 C -0.037782 -0.000002 -0.000000 0.002852 -0.000313 0.000127 23 C -0.039796 -0.000001 0.000000 0.001381 -0.000923 0.000846 24 C -0.064525 -0.000004 0.000002 -0.006435 0.001073 -0.000058 25 C 0.357968 0.000056 -0.000002 0.027600 -0.000642 -0.006373 26 C -0.035435 0.025597 -0.057820 -0.059268 0.059327 0.115063 27 C 0.053020 0.025575 -0.031461 -0.042663 0.201365 0.067123 28 C 0.022094 -0.000429 0.264065 0.073318 0.056026 -0.004471 29 C -0.005887 0.083819 -0.173497 0.030562 0.037507 0.014133 30 C -0.028890 0.023883 0.026545 -0.015739 0.041190 -0.010970 31 C -0.115289 0.158020 0.022349 -0.057652 0.111312 0.000906 32 H 0.000446 -0.000058 -0.000027 0.001325 0.017501 -0.044291 33 H -0.000088 0.003489 -0.001052 -0.001587 -0.079678 0.005339 34 H 0.004729 -0.002045 0.000731 0.024866 -0.091706 0.118642 35 H -0.158498 0.021293 0.000178 -0.013618 -0.000427 -0.010030 36 H -0.203727 -0.000036 -0.000000 -0.000228 -0.000897 0.000657 37 H 0.016353 0.000003 0.000000 -0.000193 0.000296 -0.000206 38 H 0.000361 -0.000000 0.000000 0.000029 0.000003 0.000010 39 H 0.000159 0.000000 -0.000000 -0.000290 -0.000083 0.000390 40 H 0.000878 0.000044 -0.000012 0.001263 0.004532 -0.008959 41 H -0.000306 -0.001590 -0.025474 -0.001766 0.014361 -0.016368 42 H 0.000027 -0.001571 -0.015351 -0.000464 0.000148 -0.000150 43 H 0.001018 -0.025611 -0.001648 0.000144 -0.001766 0.000286 44 H -0.002420 0.001183 -0.000135 0.003536 0.028875 -0.021490 45 H -0.099021 -0.003417 0.000047 0.004738 -0.091122 0.046050 46 H -0.004451 -0.001350 0.000887 -0.011933 -0.002425 0.001725 47 H -0.012570 0.000489 -0.000251 0.000288 -0.000266 0.000494 48 H 0.000636 0.003014 -0.001544 0.004610 0.001159 -0.001847 7 8 9 10 11 12 1 S 0.000022 -0.204367 0.000055 0.005944 -0.007811 0.244827 2 F -0.000063 0.000122 0.000000 -0.002365 -0.010981 -0.076075 3 F 0.000853 -0.000029 0.000000 0.000994 -0.011089 -0.000907 4 O -0.005339 0.035236 0.000000 0.018457 -0.025808 -0.078490 5 N 0.067877 -0.010329 0.000000 0.023502 0.270454 -0.603985 6 N -0.032903 0.006251 -0.000000 0.237839 -0.160309 -0.118194 7 N 7.041112 -0.000380 0.000000 0.279446 0.065097 0.074569 8 N -0.000380 7.121686 0.000035 0.002426 0.002639 0.172005 9 N 0.000000 0.000035 7.049948 0.000000 -0.000000 -0.000002 10 C 0.279446 0.002426 0.000000 5.072502 -0.278306 -0.101363 11 C 0.065097 0.002639 -0.000000 -0.278306 6.399703 -1.205851 12 C 0.074569 0.172005 -0.000002 -0.101363 -1.205851 14.093339 13 C 0.006956 0.009598 -0.000007 -0.015201 0.283017 -2.390735 14 C 0.011396 -0.298166 0.000025 -0.029488 -0.058371 0.799733 15 C 0.001324 0.138521 -0.000000 0.002431 -0.023681 -0.180383 16 C 0.004508 0.389851 -0.000175 -0.018947 0.019511 0.106597 17 C -0.000455 0.089461 -0.000146 -0.004960 0.006520 -0.119674 18 C 0.000823 -0.273203 -0.004044 0.002378 -0.013523 -0.119110 19 C -0.000003 -0.001997 -0.318583 -0.000178 0.000067 0.000906 20 C 0.000087 -0.220616 0.032101 -0.001104 0.000281 0.010641 21 C -0.000076 -0.104484 0.001627 -0.000790 0.000467 -0.007880 22 C -0.000014 -0.030250 -0.054860 -0.000224 0.000267 0.004781 23 C 0.000001 0.018399 0.660036 -0.000107 -0.000083 0.005839 24 C -0.000004 0.045852 -0.032380 -0.000414 0.001091 -0.006495 25 C -0.000046 0.125718 0.004087 0.003515 -0.000654 0.038128 26 C -0.013599 0.040876 -0.000003 0.053690 0.210149 -1.881566 27 C -0.012139 -0.023825 0.000000 0.039296 0.020821 -1.547029 28 C 0.017015 -0.002368 0.000000 0.018713 -0.149274 0.272874 29 C -0.007654 0.000590 -0.000000 0.002549 0.066100 -0.320376 30 C 0.001203 -0.006291 0.000000 -0.005562 0.004510 -0.555656 31 C -0.006207 0.001909 -0.000000 -0.005188 0.016981 -0.888765 32 H -0.024278 0.000205 0.000000 0.413456 -0.036126 0.051221 33 H -0.006443 -0.000057 0.000000 -0.032725 0.371372 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-0.012570 0.000636 2 F -0.025611 0.001183 -0.003417 -0.001350 0.000489 0.003014 3 F -0.001648 -0.000135 0.000047 0.000887 -0.000251 -0.001544 4 O 0.000144 0.003536 0.004738 -0.011933 0.000288 0.004610 5 N -0.001766 0.028875 -0.091122 -0.002425 -0.000266 0.001159 6 N 0.000286 -0.021490 0.046050 0.001725 0.000494 -0.001847 7 N 0.000171 -0.006198 0.006190 -0.000070 0.000065 0.000245 8 N -0.000154 0.017517 -0.043505 -0.016906 0.013077 0.008804 9 N -0.000000 -0.000000 -0.000005 0.000001 0.000000 -0.000000 10 C -0.000238 0.007033 -0.034797 -0.001563 0.000307 0.001056 11 C 0.000868 0.038710 0.017410 0.005694 -0.001052 -0.009479 12 C 0.004936 0.421269 0.210477 -0.020764 -0.032787 0.020324 13 C 0.009173 -0.162333 -0.095016 -0.022129 -0.005850 0.010960 14 C -0.002544 0.022025 0.097132 0.022315 -0.111575 -0.163276 15 C 0.003685 0.011148 -0.083473 0.300705 0.560211 0.519094 16 C -0.003208 -0.014845 0.264689 0.046857 -0.001125 -0.099338 17 C -0.000049 -0.006752 0.073305 -0.008768 0.020143 -0.009690 18 C -0.000555 0.003858 -0.115322 -0.012371 -0.048473 0.003218 19 C 0.000000 0.000065 0.001728 0.000053 -0.000007 -0.000008 20 C -0.000019 -0.001088 0.005665 -0.001669 -0.003950 0.002783 21 C -0.000013 -0.000626 0.001525 0.002567 -0.002468 0.000169 22 C -0.000001 -0.000071 -0.000441 0.000747 -0.000274 0.000073 23 C 0.000001 -0.000038 0.005056 0.001158 -0.000245 -0.000147 24 C 0.000006 0.000335 0.005764 -0.000071 0.001936 -0.001647 25 C 0.000027 0.000137 -0.014498 0.007138 0.001323 -0.002465 26 C -0.003263 0.014658 -0.095768 0.039181 0.023152 0.014739 27 C 0.009267 -0.019755 0.015812 0.012072 -0.002043 0.030861 28 C -0.007447 -0.005414 0.005088 -0.009130 -0.009409 -0.005434 29 C -0.105387 0.007962 -0.001595 -0.001724 0.003117 0.011056 30 C 0.388667 0.035990 -0.011859 0.002266 0.004017 0.013601 31 C -0.019849 0.030132 -0.033785 -0.004981 0.018738 0.055537 32 H -0.000045 0.002149 -0.005643 -0.000145 0.000017 0.000037 33 H -0.000425 -0.025440 0.019984 0.000240 -0.000269 -0.000577 34 H 0.000144 -0.010470 0.038933 0.013722 -0.001155 -0.005565 35 H -0.005910 -0.028664 0.026519 0.008765 -0.034645 -0.017170 36 H -0.000003 -0.000849 -0.001051 -0.000686 0.001338 -0.000436 37 H 0.000000 0.000230 0.000340 0.000396 -0.000395 0.000016 38 H 0.000000 -0.000010 -0.000142 -0.000042 0.000033 -0.000000 39 H -0.000000 -0.000008 0.000021 0.000292 -0.000047 -0.000023 40 H 0.000003 0.001110 -0.005664 -0.008394 0.002295 0.001207 41 H 0.001282 0.001498 -0.007510 -0.003100 0.000052 -0.000145 42 H 0.000226 -0.000018 -0.000291 -0.000143 0.000096 -0.000718 43 H 0.686743 -0.002927 0.000822 0.000322 0.000211 -0.001844 44 H -0.002927 0.766573 -0.127590 -0.003878 0.001769 0.003930 45 H 0.000822 -0.127590 0.876305 0.009761 -0.005000 -0.007256 46 H 0.000322 -0.003878 0.009761 0.681854 -0.028656 -0.051064 47 H 0.000211 0.001769 -0.005000 -0.028656 0.618379 -0.005199 48 H -0.001844 0.003930 -0.007256 -0.051064 -0.005199 0.648151 Mulliken charges: 1 1 S -0.802379 2 F -0.303351 3 F -0.309822 4 O -0.549503 5 N 0.485943 6 N -0.381769 7 N -0.464001 8 N -0.029052 9 N -0.328236 10 C 0.351498 11 C 0.222804 12 C -0.508193 13 C 0.022514 14 C -0.074708 15 C -0.460255 16 C 1.222626 17 C 0.726368 18 C -0.345329 19 C -0.838547 20 C 0.818644 21 C -0.202650 22 C -0.357292 23 C 1.229080 24 C -0.526874 25 C 0.019239 26 C 0.539605 27 C -0.301349 28 C -0.072440 29 C 0.152925 30 C -0.362841 31 C 0.202527 32 H -0.008949 33 H 0.013323 34 H 0.566130 35 H 0.090750 36 H 0.016134 37 H 0.013708 38 H 0.053449 39 H 0.066395 40 H -0.038366 41 H 0.009612 42 H 0.074535 43 H 0.074904 44 H 0.019326 45 H 0.150411 46 H 0.057697 47 H 0.036164 48 H 0.029592 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.802379 2 F -0.303351 3 F -0.309822 4 O 0.016628 5 N 0.485943 6 N -0.381769 7 N -0.464001 8 N -0.029052 9 N -0.328236 10 C 0.342549 11 C 0.236127 12 C -0.338455 13 C 0.022514 14 C 0.016042 15 C -0.336802 16 C 1.222626 17 C 0.742502 18 C -0.345329 19 C -0.838547 20 C 0.818644 21 C -0.188942 22 C -0.303843 23 C 1.229080 24 C -0.460479 25 C -0.019127 26 C 0.539605 27 C -0.291738 28 C -0.072440 29 C 0.227460 30 C -0.287936 31 C 0.202527 Electronic spatial extent (au): = 99958.5219 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -12.3862 Y= 0.9254 Z= -3.2454 Tot= 12.8378 Quadrupole moment (field-independent basis, Debye-Ang): XX= -203.5919 YY= -195.2703 ZZ= -237.5871 XY= -100.8253 XZ= -92.8805 YZ= -4.7494 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.5578 YY= 16.8795 ZZ= -25.4373 XY= -100.8253 XZ= -92.8805 YZ= -4.7494 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -316.4530 YYY= -5138.9492 ZZZ= -3985.0527 XYY= -1040.4058 XXY= -1694.8594 XXZ= -1227.4531 XZZ= -1032.7006 YZZ= -1556.6777 YYZ= -1193.2954 XYZ= -579.6166 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4159.3217 YYYY= -94722.6676 ZZZZ= -60127.6625 XXXY= -2302.1065 XXXZ= -2932.7241 YYYX= -12132.7601 YYYZ= -27306.8168 ZZZX= -12797.3567 ZZZY= -24071.1909 XXYY= -16308.2143 XXZZ= -11081.5238 YYZZ= -21659.6905 XXYZ= -8496.3424 YYXZ= -5133.9479 ZZXY= -5578.7627 N-N= 3.119152740675D+03 E-N=-1.044507062555D+04 KE= 1.788387785620D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RAPF TD-FC\6-311++G(2d,3p)\C22H1 7F2N5O1S1\JACOL\23-Feb-2024\0\\# apf/6-311++G(2d,3p) TD=(NStates=10) n osymm scrf(cpcm, solvent=water)\\gaussian input\\0,1\S,0,-2.9655,7.979 811,6.699717\F,0,-1.992311,10.817551,2.789944\F,0,2.392319,9.343743,-0 .040619\O,0,1.083737,8.42803,4.481593\N,0,1.110684,11.2153,5.090258\N, 0,2.1267,10.94188,5.93693\N,0,2.679311,12.653598,4.564458\N,0,-0.48948 3,7.380065,6.49242\N,0,3.766431,4.199194,11.971754\C,0,3.039816,11.829 183,5.581827\C,0,1.457624,12.233495,4.28178\C,0,-0.109578,10.439135,5. 114532\C,0,-0.053059,9.196331,4.183066\C,0,-1.352618,8.344861,4.380031 \C,0,-1.370232,7.119806,3.456188\C,0,-1.475518,7.895927,5.810565\C,0,- 2.183675,7.277716,8.054574\C,0,-0.864122,7.030264,7.772279\C,0,2.98115 1,4.681237,11.261766\C,0,0.123519,6.433293,8.681888\C,0,-0.110671,6.36 2355,10.063643\C,0,0.819957,5.786397,10.912734\C,0,2.016244,5.273112,1 0.38965\C,0,2.265803,5.345168,9.011985\C,0,1.325338,5.920537,8.171775\ C,0,0.072413,9.64573,2.731195\C,0,1.188935,9.28408,1.975296\C,0,1.3038 97,9.708455,0.660223\C,0,0.340392,10.492295,0.044439\C,0,-0.778141,10. 860163,0.785751\C,0,-0.891003,10.436041,2.100111\H,0,3.99801,11.886349 ,6.081051\H,0,0.798235,12.634419,3.524719\H,0,0.897258,7.979436,5.3304 63\H,0,-2.210778,8.980027,4.144366\H,0,-2.733868,7.070137,8.961169\H,0 ,-1.02076,6.775634,10.48574\H,0,0.630736,5.739017,11.979687\H,0,3.1906 9,4.948122,8.607403\H,0,1.513787,5.969393,7.105206\H,0,1.96127,8.67102 5,2.422525\H,0,0.463671,10.805037,-0.986294\H,0,-1.564409,11.471549,0. 356839\H,0,-0.941921,11.087662,4.836915\H,0,-0.251066,10.115331,6.1470 07\H,0,-0.490836,6.496993,3.635825\H,0,-2.265881,6.520288,3.637774\H,0 ,-1.371858,7.427843,2.407805\\Version=ES64L-G16RevA.03\HF=-1794.607924 5\RMSD=5.232e-09\PG=C01 [X(C22H17F2N5O1S1)]\\@ MARY HAD A LITTLE LAMB HIS FEET WERE BLACK AS SOOT, AND EVERYWHERE THAT MARY WENT HIS SOOTY FOOT HE PUT. -- NONAME Job cpu time: 1 days 7 hours 6 minutes 36.1 seconds. Elapsed time: 0 days 7 hours 47 minutes 21.5 seconds. File lengths (MBytes): RWF= 5037 Int= 0 D2E= 0 Chk= 387 Scr= 1 Normal termination of Gaussian 16 at Fri Feb 23 06:03:39 2024.