Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_PBE1PBE_opt_tetrahydrofuran_UV.com Output=Isavuconazole_GALJUC_2113413_PBE1PBE_opt_tetrahydrofuran_UV.log Initial command: /opt/g16/l1.exe "/tmp/Gau-68079.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= 68081. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision A.03, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 28-Feb-2024 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # PBE1PBE/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf(cpcm, solvent=te trahydrofuran) ---------------------------------------------------------------------- 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=20,74=-13/1,2,3,8; 4//1; 5/5=2,38=5,53=20/2; 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 -2.96393 7.97523 6.69254 F -2.00126 10.8122 2.80065 F 2.38079 9.36981 -0.04161 O 1.08169 8.42795 4.47278 N 1.11306 11.19995 5.09289 N 2.11548 10.928 5.95283 N 2.7025 12.60929 4.55958 N -0.48844 7.38119 6.49005 N 3.76352 4.21388 11.97399 C 3.04196 11.79787 5.59318 C 1.48043 12.19921 4.27108 C -0.11083 10.4335 5.11369 C -0.05575 9.19371 4.18104 C -1.35187 8.3406 4.37692 C -1.36235 7.11608 3.45484 C -1.47422 7.89284 5.80663 C -2.18356 7.27773 8.04904 C -0.86394 7.03299 7.7688 C 2.97974 4.69454 11.26289 C 0.1236 6.43956 8.67995 C -0.11478 6.36365 10.05969 C 0.81569 5.79016 10.90967 C 2.01525 5.28475 10.3892 C 2.26888 5.36244 9.01368 C 1.32877 5.93527 8.1722 C 0.06541 9.64802 2.73183 C 1.18192 9.29413 1.974 C 1.29446 9.72622 0.66179 C 0.32822 10.5108 0.05252 C -0.79036 10.87102 0.79634 C -0.90086 10.43866 2.10741 H 3.99548 11.85179 6.10132 H 0.8342 12.59323 3.49902 H 0.90712 7.98842 5.32739 H -2.21178 8.97339 4.14006 H -2.73361 7.07013 8.95569 H -1.02848 6.77145 10.47952 H 0.62428 5.73827 11.97602 H 3.19756 4.97163 8.6118 H 1.51991 5.9895 7.10633 H 1.95695 8.68233 2.41851 H 0.45073 10.82993 -0.97632 H -1.57896 11.48279 0.37226 H -0.94022 11.0855 4.83445 H -0.25494 10.10884 6.14572 H -0.47933 6.49921 3.63694 H -2.2549 6.51147 3.63483 H -1.3626 7.42392 2.40634 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963933 7.975227 6.692535 2 9 0 -2.001260 10.812199 2.800649 3 9 0 2.380786 9.369808 -0.041613 4 8 0 1.081693 8.427954 4.472776 5 7 0 1.113065 11.199948 5.092891 6 7 0 2.115478 10.927999 5.952830 7 7 0 2.702499 12.609286 4.559576 8 7 0 -0.488442 7.381190 6.490048 9 7 0 3.763523 4.213876 11.973994 10 6 0 3.041957 11.797866 5.593179 11 6 0 1.480434 12.199210 4.271082 12 6 0 -0.110827 10.433498 5.113689 13 6 0 -0.055747 9.193710 4.181044 14 6 0 -1.351872 8.340595 4.376922 15 6 0 -1.362354 7.116078 3.454839 16 6 0 -1.474215 7.892840 5.806630 17 6 0 -2.183563 7.277730 8.049040 18 6 0 -0.863941 7.032995 7.768803 19 6 0 2.979742 4.694540 11.262894 20 6 0 0.123597 6.439556 8.679948 21 6 0 -0.114776 6.363649 10.059694 22 6 0 0.815691 5.790162 10.909669 23 6 0 2.015254 5.284749 10.389203 24 6 0 2.268880 5.362441 9.013684 25 6 0 1.328766 5.935269 8.172202 26 6 0 0.065413 9.648017 2.731833 27 6 0 1.181924 9.294127 1.974002 28 6 0 1.294463 9.726221 0.661786 29 6 0 0.328216 10.510803 0.052515 30 6 0 -0.790363 10.871023 0.796340 31 6 0 -0.900856 10.438659 2.107411 32 1 0 3.995479 11.851793 6.101316 33 1 0 0.834199 12.593226 3.499020 34 1 0 0.907115 7.988420 5.327387 35 1 0 -2.211777 8.973385 4.140055 36 1 0 -2.733607 7.070130 8.955694 37 1 0 -1.028482 6.771449 10.479519 38 1 0 0.624277 5.738272 11.976021 39 1 0 3.197562 4.971634 8.611802 40 1 0 1.519910 5.989502 7.106330 41 1 0 1.956950 8.682327 2.418508 42 1 0 0.450732 10.829929 -0.976324 43 1 0 -1.578964 11.482787 0.372264 44 1 0 -0.940219 11.085498 4.834446 45 1 0 -0.254943 10.108838 6.145723 46 1 0 -0.479325 6.499206 3.636939 47 1 0 -2.254904 6.511471 3.634825 48 1 0 -1.362595 7.423917 2.406344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911408 0.000000 3 F 8.709743 5.418604 0.000000 4 O 4.636743 4.240900 4.791079 0.000000 5 N 5.438713 3.886353 5.596397 2.840683 0.000000 6 N 5.921693 5.186250 6.199330 3.083747 1.348437 7 N 7.624465 5.333732 5.636369 4.485319 2.190196 8 N 2.553808 5.260428 7.406056 2.762322 4.370330 9 N 9.343459 12.685458 13.148019 9.012155 10.157741 10 C 7.203601 5.848402 6.171183 4.056383 2.080485 11 C 6.592258 4.025937 5.235980 3.797637 1.344937 12 C 4.083634 3.011197 5.823805 2.419727 1.444226 13 C 4.031108 2.882710 4.878374 1.401877 2.494509 14 C 2.845048 3.002527 5.874987 2.437018 3.842450 15 C 3.712932 3.807555 5.596032 2.954756 5.048654 16 C 1.735187 4.223311 7.158520 2.932265 4.259155 17 C 1.713355 6.330191 9.522013 4.977407 5.915266 18 C 2.540890 6.344953 8.774483 4.073720 5.332219 19 C 8.184031 11.569171 12.247806 7.977886 9.158261 20 C 3.980068 7.628970 9.473484 4.750997 6.042132 21 C 4.696024 8.720215 10.830569 6.075076 7.040349 22 C 6.069949 9.945465 11.627294 6.961487 7.949159 23 C 6.759906 10.211329 11.208178 6.764272 7.990898 24 C 6.292592 9.302460 9.903026 5.605946 7.126361 25 C 4.977761 7.982926 8.964907 4.467693 6.102911 26 C 5.259498 2.373013 3.623583 2.356324 3.013413 27 C 6.418114 3.622230 2.346423 2.646540 3.655730 28 C 7.587480 4.076257 1.342348 4.031676 4.673272 29 C 7.833087 3.615182 2.350271 4.944158 5.147456 30 C 6.919188 2.342432 3.607215 4.794722 4.710794 31 C 5.598942 1.353144 4.065701 3.683529 3.680833 32 H 7.988161 6.923586 6.819315 4.781732 3.122520 33 H 6.778662 3.420469 5.031743 4.284734 2.135279 34 H 4.104731 4.776691 5.736384 0.976743 3.226657 35 H 2.842044 2.284636 6.223756 3.354869 4.113399 36 H 2.448293 7.240441 10.601748 6.041254 6.839118 37 H 4.419989 8.731495 11.360845 6.578587 7.294764 38 H 6.767159 10.808591 12.676628 7.983878 8.800358 39 H 7.118229 9.742148 9.741286 5.792632 7.451158 40 H 4.921298 7.361789 7.953657 3.615756 5.600733 41 H 6.556095 4.511077 2.589298 2.247398 3.768671 42 H 8.866829 4.503122 2.594368 5.988346 6.116451 43 H 7.359819 2.554423 4.507282 5.764139 5.441630 44 H 4.149903 2.310158 6.143990 3.358790 2.072648 45 H 3.491407 3.838471 6.765823 2.722263 2.042161 46 H 4.205780 4.649470 5.472873 2.618295 5.172280 47 H 3.463365 4.388217 6.570838 3.938013 5.954073 48 H 4.608650 3.470421 4.877693 3.354516 5.254031 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432703 6.421979 0.000000 9 N 9.167874 11.250879 7.627893 0.000000 10 C 1.320750 1.357192 5.724956 9.937422 0.000000 11 C 2.201712 1.320922 5.658056 11.327529 2.085035 12 C 2.430046 3.599430 3.369502 10.037832 3.468639 13 C 3.295634 4.406514 2.967146 10.005780 4.286202 14 C 4.604418 5.890077 2.476140 10.045525 5.721690 15 C 5.732889 6.922341 3.169621 10.357287 6.774186 16 C 4.703133 6.422223 1.304068 8.888479 5.974161 17 C 6.016670 8.029661 2.305341 7.756307 7.332731 18 C 5.229317 7.356198 1.377481 6.858898 6.534017 19 C 8.234060 10.375671 6.482781 1.162331 9.088827 20 C 5.617017 7.854538 2.461083 5.390125 6.837869 21 C 6.532508 8.786144 3.730602 4.829831 7.710087 22 C 7.256519 9.507059 4.874955 3.508159 8.325493 23 C 7.178978 9.386464 5.085958 2.591288 8.153322 24 C 6.353566 8.517269 4.248166 3.509501 7.328861 25 C 5.520134 7.712374 2.867503 4.831652 6.629964 26 C 4.026902 4.366232 4.423736 11.341228 4.654994 27 C 4.401379 4.470752 5.181131 11.509711 4.777748 28 C 5.487575 5.048504 6.530433 12.823738 5.627085 29 C 6.179165 5.509487 7.204390 13.913098 6.302371 30 C 5.919168 5.420663 6.684938 13.783883 6.209298 31 C 4.911718 4.869179 5.359637 12.563989 5.435421 32 H 2.099964 2.150013 6.343733 9.637423 1.081811 33 H 3.230455 2.148391 6.153125 12.272719 3.145202 34 H 3.239204 5.016507 1.915225 8.159880 4.374937 35 H 5.082500 6.127470 3.320758 10.942017 6.139298 36 H 6.885780 8.919605 3.349169 7.712394 8.186277 37 H 6.903065 9.112973 4.071769 5.633644 8.106150 38 H 8.089238 10.321507 5.833800 3.489793 9.127131 39 H 6.612059 8.660217 4.888192 3.492684 7.465503 40 H 5.106272 7.190689 2.519936 5.646309 6.192200 41 H 4.190418 4.534426 4.924463 10.702246 4.578467 42 H 7.127003 6.235604 8.277835 14.915008 7.128094 43 H 6.715609 6.093727 7.445778 14.696237 6.979265 44 H 3.257740 3.958141 4.082526 10.968934 4.115929 45 H 2.515378 4.185041 2.759193 9.212350 3.745353 46 H 5.631213 6.950420 2.986337 9.629693 6.655982 47 H 6.631674 7.912923 3.468299 10.537654 7.735493 48 H 6.078910 6.931771 4.176435 11.319071 6.977638 11 12 13 14 15 11 C 0.000000 12 C 2.521872 0.000000 13 C 3.376535 1.552396 0.000000 14 C 4.787700 2.542294 1.564006 0.000000 15 C 5.880980 3.914509 2.559521 1.532902 0.000000 16 C 5.443591 2.965457 2.519294 1.503169 2.479273 17 C 7.205471 4.782404 4.812481 3.912268 4.669818 18 C 6.664827 4.379524 4.265429 3.667799 4.343455 19 C 10.365975 8.961025 8.922406 8.914775 9.256531 20 C 7.379209 5.359546 5.278036 4.930212 5.474258 21 C 8.372962 6.405205 6.524665 6.142688 6.763631 22 C 9.251412 7.484143 7.590648 7.340288 7.878859 23 C 9.248092 7.672085 7.623009 7.538120 7.927636 24 C 8.357950 6.825583 6.590669 6.593846 6.867449 25 C 7.380969 5.626810 5.335134 5.232166 5.557873 26 C 3.298508 2.514215 1.523577 2.534633 2.995325 27 C 3.715534 3.581481 2.532380 3.619858 3.661984 28 C 4.379187 4.721707 3.806811 4.767104 4.655391 29 C 4.687711 5.080769 4.350507 5.121816 5.094899 30 C 4.358260 4.392346 3.848280 4.420286 4.636206 31 C 3.667636 3.108356 2.562042 3.123455 3.614981 32 H 3.129841 4.455190 5.212032 6.625421 7.624776 33 H 1.081179 2.857386 3.579647 4.861532 5.901351 34 H 4.378953 2.657119 1.921960 2.475971 3.068861 35 H 4.904644 2.737496 2.167646 1.093602 2.154212 36 H 8.124727 5.740403 5.871781 4.948578 5.669378 37 H 8.619741 6.560856 6.817943 6.309397 7.041049 38 H 10.091720 8.347283 8.553605 8.271853 8.857516 39 H 8.603966 7.281084 6.931202 7.069756 7.210114 40 H 6.826468 5.136051 4.615944 4.606999 4.786440 41 H 4.003444 3.821819 2.723783 3.860113 3.813777 42 H 5.520008 6.128684 5.434352 6.172796 6.059305 43 H 5.007391 5.073218 4.697539 5.095314 5.349517 44 H 2.723471 1.091317 2.188170 2.813055 4.223483 45 H 3.300828 1.091452 2.176488 2.731043 4.174186 46 H 6.060762 4.218440 2.781334 2.167862 1.092443 47 H 6.834321 4.708121 3.511275 2.170684 1.092973 48 H 5.862038 4.237242 2.826584 2.173382 1.092752 16 17 18 19 20 16 C 0.000000 17 C 2.431036 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735481 6.607681 5.696573 0.000000 20 C 3.594578 2.534476 1.468872 4.227796 0.000000 21 C 4.719645 3.026244 2.501490 3.716135 1.402242 22 C 5.975444 4.403587 3.772378 2.451178 2.423296 23 C 6.322856 5.203691 4.267625 1.428958 2.798839 24 C 5.540657 4.941975 3.762319 2.451604 2.423591 25 C 4.157489 3.762157 2.485095 3.717191 1.401622 26 C 3.860761 6.240901 5.750922 10.286362 6.758526 27 C 4.869057 7.231766 6.548130 10.520070 7.364669 28 C 6.123421 8.524277 7.900751 11.855019 8.744371 29 C 6.573608 8.983663 8.547367 12.904732 9.541987 30 C 5.868580 8.213064 7.959341 12.724441 9.089802 31 C 4.527047 6.851260 6.606911 11.483763 7.761480 32 H 6.758528 7.930715 7.043812 8.882560 7.136745 33 H 5.722540 7.619978 7.213244 11.281415 8.075557 34 H 2.430955 4.179087 3.163857 7.097582 3.775254 35 H 2.118737 4.261010 4.330079 9.797715 5.699552 36 H 3.489917 1.080587 2.214891 6.603708 2.938924 37 H 4.826188 2.738204 2.728271 4.581821 2.162382 38 H 6.863470 5.067058 4.646696 2.673227 3.406843 39 H 6.182874 5.881436 4.632026 2.674419 3.407154 40 H 3.778452 4.032858 2.685236 4.591847 2.151398 41 H 4.886262 7.128789 6.269241 9.755599 6.899046 42 H 7.638087 10.050613 9.624049 13.922548 10.612539 43 H 6.513910 8.773878 8.661449 13.618661 9.866636 44 H 3.379846 5.136012 5.003903 9.876000 6.124081 45 H 2.551912 3.918847 3.530733 8.121776 4.475402 46 H 2.763979 4.793450 4.183917 8.566047 5.079273 47 H 2.689683 4.480796 4.392783 9.428160 5.578145 48 H 3.434282 5.703979 5.399763 10.234445 6.521951 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788973 2.426822 1.400862 0.000000 25 C 2.414529 2.788912 2.410298 1.385654 0.000000 26 C 8.032253 9.073200 9.026367 7.917265 6.706577 27 C 8.697560 9.605105 9.358694 8.136139 7.051324 28 C 10.080353 10.988216 10.717689 9.473451 8.413016 29 C 10.841529 11.849045 11.704907 10.515434 9.373683 30 C 10.323883 11.431272 11.449933 10.355104 9.124457 31 C 8.970085 10.101228 10.181089 9.138480 7.876130 32 H 7.917239 8.365087 8.089087 7.319475 6.812135 33 H 9.096737 10.059808 10.113523 9.206198 8.149332 34 H 5.106748 6.000214 5.844638 4.726410 3.533580 35 H 6.800754 8.070077 8.397957 7.541052 6.166344 36 H 2.928516 4.248983 5.272022 5.286250 4.290063 37 H 1.085086 2.132821 3.388623 3.873832 3.402870 38 H 2.146999 1.084637 2.158354 3.409019 3.873519 39 H 3.873717 3.409324 2.157556 1.084753 2.148078 40 H 3.396254 3.873119 3.394009 2.142933 1.084233 41 H 8.249608 9.042505 8.664809 7.390216 6.406710 42 H 11.918941 12.915467 12.742525 11.532534 10.412693 43 H 11.054217 12.213814 12.315565 11.266707 10.003444 44 H 7.090870 8.248160 8.557969 7.779314 6.543223 45 H 5.418972 6.518620 6.814158 6.092878 4.902390 46 H 6.434520 7.421079 7.300062 6.144449 4.914858 47 H 6.773547 7.929199 8.084598 7.121588 5.810550 48 H 7.826557 8.928641 8.928154 7.816280 6.534877 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827050 2.429245 1.385790 0.000000 30 C 2.444224 2.786289 2.382263 1.390774 0.000000 31 C 1.395956 2.380278 2.723385 2.395500 1.384938 32 H 5.626319 5.611815 6.434441 7.199657 7.211724 33 H 3.139086 3.651116 4.059736 4.058436 3.593002 34 H 3.193685 3.609097 4.993778 5.875527 5.632159 35 H 2.761125 4.038795 4.995882 5.052049 4.099009 36 H 7.294961 8.307922 9.595263 10.023951 9.208585 37 H 8.336539 9.142955 10.512594 11.160009 10.517945 38 H 10.052534 10.629932 12.015190 12.846583 12.382714 39 H 8.139592 8.173563 9.456777 10.591361 10.572974 40 H 5.885280 6.113556 7.452922 8.462778 8.305575 41 H 2.146775 1.082844 2.148180 3.405000 3.869050 42 H 3.910986 3.405547 2.147896 1.084141 2.164334 43 H 3.411440 3.870181 3.380226 2.164331 1.084429 44 H 2.738362 3.986808 4.924686 4.980569 4.046573 45 H 3.459715 4.486825 5.711446 6.134235 5.429871 46 H 3.321290 3.651943 4.734077 5.439957 5.222885 47 H 4.004646 4.723695 5.636629 5.958197 5.404403 48 H 2.663038 3.187347 3.924799 4.234173 3.847350 31 32 33 34 35 31 C 0.000000 32 H 6.474745 0.000000 33 H 3.096635 4.161173 0.000000 34 H 4.431780 5.006257 4.955046 0.000000 35 H 2.827929 7.117711 4.774112 3.479569 0.000000 36 H 7.848882 8.734551 8.544537 5.221372 5.204331 37 H 9.140947 8.379662 9.278472 5.636667 6.814508 38 H 11.036717 9.124270 10.903853 7.024777 8.939324 39 H 9.433583 7.367211 9.477061 5.013435 8.079077 40 H 7.116481 6.442434 7.555929 2.745146 5.623863 41 H 3.368759 5.269174 4.209894 3.169422 4.519593 42 H 3.389588 7.981380 4.825450 6.929591 6.059129 43 H 2.135596 8.002038 4.102808 6.553200 4.570974 44 H 2.802975 5.152988 2.684244 3.639715 2.561261 45 H 4.102920 4.594121 3.789914 2.552690 3.023435 46 H 4.246932 7.399136 6.235499 2.645296 3.062038 47 H 4.425974 8.583117 6.822664 3.878725 2.513591 48 H 3.064512 7.871967 5.722028 3.742023 2.475422 36 37 38 39 40 36 H 0.000000 37 H 2.306232 0.000000 38 H 4.708673 2.457353 0.000000 39 H 6.300850 4.958543 4.304358 0.000000 40 H 4.762385 4.299319 4.957738 2.473260 0.000000 41 H 8.205809 8.805916 10.089080 7.325657 5.423835 42 H 11.086978 12.243189 13.918273 11.567059 9.481676 43 H 9.720083 11.164960 13.133960 11.536910 9.226421 44 H 6.026948 7.105326 9.057735 8.292707 6.097776 45 H 4.824257 5.524338 7.339431 6.662747 4.587134 46 H 5.804903 6.869977 8.446138 6.371988 4.036510 47 H 5.371490 6.958558 8.857938 7.541272 5.154902 48 H 6.700659 8.106386 9.918053 8.081858 5.697039 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953017 2.522812 0.000000 44 H 4.472759 5.980394 4.525141 0.000000 45 H 4.562843 7.193157 6.080592 1.772827 0.000000 46 H 3.490849 6.395496 6.058332 4.762407 4.401566 47 H 4.892009 6.872572 5.984579 4.908076 4.821359 48 H 3.550088 5.131424 4.545187 4.413758 4.734834 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 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): 0.2305667 0.0724292 0.0656209 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 3122.9870420710 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1066 RedAO= T EigKep= 1.28D-06 NBF= 1066 NBsUse= 1059 1.00D-06 EigRej= 7.92D-07 NBFU= 1059 ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 541. Iteration 1 A*A^-1 deviation from orthogonality is 3.61D-15 for 2745 2728. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 541. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 3315 1974. Error on total polarization charges = 0.01864 SCF Done: E(RPBE1PBE) = -1794.14289577 A.U. after 15 cycles NFock= 15 Conv=0.29D-08 -V/T= 2.0033 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 GSVD: LWork= -1505 too small for GESVD, short by 6650 words or 6650 for optimal perf. Range of M.O.s used for correlation: 36 1059 NBasis= 1066 NAE= 113 NBE= 113 NFC= 35 NFV= 0 NROrb= 1024 NOA= 78 NOB= 78 NVA= 946 NVB= 946 **** Warning!!: The largest alpha MO coefficient is 0.12194199D+03 NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 7.4257, EpsInf= 1.9740) Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 541. Iteration 1 A*A^-1 deviation from orthogonality is 3.61D-15 for 2745 2728. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 541. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 3315 1974. 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 13 New state 9 was old state 7 New state 10 was old state 21 Iteration 2 Dimension 60 NMult 40 NNew 20 New state 2 was old state 3 New state 3 was old state 2 New state 4 was old state 5 New state 5 was old state 4 New state 7 was old state 9 New state 9 was old state 7 Iteration 3 Dimension 80 NMult 60 NNew 20 Iteration 4 Dimension 100 NMult 80 NNew 20 Iteration 5 Dimension 120 NMult 100 NNew 20 Iteration 6 Dimension 128 NMult 120 NNew 8 Iteration 7 Dimension 132 NMult 128 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 -1.8291 1.1128 -1.5696 7.0477 0.7234 2 -0.1672 -0.2012 0.6683 0.5151 0.0587 3 -0.3151 0.2889 -0.4955 0.4283 0.0496 4 -0.0145 -0.4345 0.7060 0.6874 0.0829 5 0.1957 -0.1840 0.3105 0.1686 0.0208 6 -0.1318 0.2765 -0.6467 0.5121 0.0645 7 0.2197 -0.2610 0.4410 0.3109 0.0402 8 0.5233 -0.3041 0.1254 0.3820 0.0502 9 -0.2010 0.1517 0.1870 0.0984 0.0130 10 -0.1565 -0.0640 0.1380 0.0477 0.0063 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.2817 -0.1709 0.2413 0.1668 0.7222 2 0.0293 0.0345 -0.1144 0.0151 0.0590 3 0.0547 -0.0500 0.0862 0.0129 0.0496 4 0.0036 0.0790 -0.1290 0.0229 0.0843 5 -0.0363 0.0341 -0.0578 0.0058 0.0209 6 0.0254 -0.0527 0.1233 0.0186 0.0658 7 -0.0425 0.0504 -0.0857 0.0117 0.0402 8 -0.1031 0.0605 -0.0249 0.0149 0.0504 9 0.0398 -0.0304 -0.0374 0.0039 0.0131 10 0.0308 0.0120 -0.0272 0.0018 0.0061 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 5.7069 4.5628 -3.3561 2 -2.1596 -0.2195 -0.5834 3 1.8431 0.9720 -0.6520 4 -3.1191 -0.9146 -0.3642 5 -1.2445 -0.6646 0.4312 6 2.2488 -0.1718 -0.6502 7 -1.8250 -1.0046 0.5159 8 -1.6241 -2.0109 0.9245 9 -0.1335 0.8630 -0.5230 10 -0.5466 0.1480 -0.5531 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0630 -4.2051 7.9290 3.1623 5.0757 0.0875 2 -0.2562 1.0757 -2.7932 0.5239 0.3626 -1.2135 3 0.1266 -1.3100 2.4420 0.5465 1.0424 0.3822 4 -0.7828 2.3535 -1.8401 0.4558 -0.0581 -1.2001 5 -0.1160 0.8755 -1.6994 -0.3445 -0.7172 -0.2070 6 -0.0090 -1.9389 1.1848 0.6900 -0.0656 2.2302 7 -0.2108 1.2594 -2.6672 -0.2264 -1.0078 -0.2119 8 -0.4301 1.4358 -0.5253 -1.1088 -1.8403 0.6891 9 0.0504 -0.9378 -0.8835 0.3849 0.5278 -0.9842 10 0.1502 0.3669 -0.6747 0.4563 0.2394 -0.2535 <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 93.9394 135.8430 -148.5005 27.0940 89.69 2 -27.4406 57.9244 -47.0210 -5.5124 90.83 3 -11.3446 37.4497 -42.5731 -5.4893 90.93 4 -155.2841 176.4541 -163.5686 -47.4662 94.22 5 -6.1174 14.8832 -18.2406 -3.1583 91.26 6 19.6815 -96.1503 24.3021 -17.3889 92.49 7 -44.9761 41.9516 -59.8290 -20.9512 94.26 8 -10.2538 82.0382 10.1136 27.2994 86.09 9 -8.9885 -18.9006 -15.0538 -14.3143 100.90 10 2.7231 4.9822 -7.7722 -0.0223 90.00 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 7381.9822 -3590.5090 -3725.1507 22.1075 2 -255.4020 -31.2334 275.7195 -3.6386 3 410.6649 -198.6076 -228.4734 -5.4720 4 -31.9516 -281.0421 181.8352 -43.7195 5 172.2151 -86.4832 -94.6797 -2.9826 6 209.6347 33.5913 -297.3449 -18.0396 7 283.4836 -185.4223 -160.9067 -20.9485 8 600.9929 -432.3654 -81.9504 28.8924 9 -18.9718 -92.5884 69.1804 -14.1266 10 -60.5106 6.6950 53.9881 0.0575 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.5152 -0.1902 -0.3788 1.0842 0.7228 2 -0.0049 -0.0069 -0.0765 0.0883 0.0589 3 -0.0172 -0.0145 -0.0427 0.0744 0.0496 4 -0.0001 -0.0343 -0.0911 0.1254 0.0836 5 -0.0071 -0.0063 -0.0179 0.0313 0.0209 6 -0.0034 -0.0146 -0.0798 0.0977 0.0651 7 -0.0093 -0.0131 -0.0378 0.0603 0.0402 8 -0.0540 -0.0184 -0.0031 0.0755 0.0503 9 -0.0080 -0.0046 -0.0070 0.0196 0.0131 10 -0.0048 -0.0008 -0.0038 0.0094 0.0062 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 4.1897 eV 295.93 nm f=0.7234 =0.000 113 -> 114 0.69861 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-DFT) = -1793.98892691 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 4.6537 eV 266.42 nm f=0.0587 =0.000 109 -> 114 0.39673 113 -> 115 0.50950 113 -> 116 -0.16152 113 -> 117 -0.18827 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 4.7246 eV 262.42 nm f=0.0496 =0.000 112 -> 114 0.69237 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 4.9247 eV 251.76 nm f=0.0829 =0.000 109 -> 114 -0.37622 113 -> 115 0.45198 113 -> 116 0.10533 113 -> 117 0.31838 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 5.0436 eV 245.82 nm f=0.0208 =0.000 111 -> 114 0.69349 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 5.1383 eV 241.29 nm f=0.0645 =0.000 110 -> 118 -0.24473 112 -> 115 0.34615 112 -> 116 0.48274 113 -> 116 -0.20071 113 -> 117 0.10073 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 5.2724 eV 235.16 nm f=0.0402 =0.000 106 -> 114 -0.25435 110 -> 114 0.60944 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 5.3659 eV 231.06 nm f=0.0502 =0.000 103 -> 114 0.12407 106 -> 114 0.45794 106 -> 115 0.15663 107 -> 114 0.20596 109 -> 114 -0.19221 110 -> 114 0.23924 113 -> 117 -0.20704 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 5.3948 eV 229.82 nm f=0.0130 =0.000 109 -> 114 0.11400 112 -> 115 0.44507 113 -> 116 0.48421 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 5.4376 eV 228.01 nm f=0.0063 =0.000 110 -> 118 -0.10582 111 -> 115 0.14236 112 -> 115 -0.28210 112 -> 116 0.29989 112 -> 117 -0.14562 113 -> 116 0.39005 113 -> 117 -0.18878 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.07766 -24.80150 -24.79339 -19.21324 -14.48076 Alpha occ. eigenvalues -- -14.41425 -14.40997 -14.39442 -14.38369 -10.32730 Alpha occ. eigenvalues -- -10.32328 -10.32041 -10.31630 -10.29440 -10.28789 Alpha occ. eigenvalues -- -10.28230 -10.27986 -10.27935 -10.27529 -10.27360 Alpha occ. eigenvalues -- -10.27014 -10.26484 -10.26448 -10.25929 -10.25870 Alpha occ. eigenvalues -- -10.25265 -10.25234 -10.25062 -10.24950 -10.24757 Alpha occ. eigenvalues -- -10.22292 -8.06069 -5.99711 -5.99353 -5.99115 Alpha occ. eigenvalues -- -1.28178 -1.27579 -1.12530 -1.08072 -1.02345 Alpha occ. eigenvalues -- -0.95136 -0.94519 -0.91782 -0.91659 -0.88190 Alpha occ. eigenvalues -- -0.86224 -0.84784 -0.83617 -0.81232 -0.80078 Alpha occ. eigenvalues -- -0.79247 -0.77457 -0.76458 -0.70665 -0.69283 Alpha occ. eigenvalues -- -0.67629 -0.66690 -0.65875 -0.65683 -0.63822 Alpha occ. eigenvalues -- -0.62457 -0.62152 -0.59269 -0.58952 -0.57673 Alpha occ. eigenvalues -- -0.56973 -0.56579 -0.55140 -0.54564 -0.52833 Alpha occ. eigenvalues -- -0.51858 -0.51247 -0.50679 -0.50058 -0.49807 Alpha occ. eigenvalues -- -0.48795 -0.48449 -0.47399 -0.47168 -0.46918 Alpha occ. eigenvalues -- -0.46017 -0.45840 -0.45764 -0.45187 -0.44794 Alpha occ. eigenvalues -- -0.44049 -0.43235 -0.42888 -0.42390 -0.41462 Alpha occ. eigenvalues -- -0.40812 -0.40298 -0.40203 -0.39394 -0.39023 Alpha occ. eigenvalues -- -0.38557 -0.38460 -0.37790 -0.37192 -0.36534 Alpha occ. eigenvalues -- -0.36002 -0.35830 -0.32567 -0.32337 -0.31357 Alpha occ. eigenvalues -- -0.31062 -0.30887 -0.30683 -0.29440 -0.28874 Alpha occ. eigenvalues -- -0.28145 -0.26691 -0.25338 Alpha virt. eigenvalues -- -0.07682 -0.04620 -0.03531 -0.02838 -0.01610 Alpha virt. eigenvalues -- -0.00765 -0.00694 -0.00102 0.00699 0.01027 Alpha virt. eigenvalues -- 0.01346 0.01518 0.01730 0.02052 0.02184 Alpha virt. eigenvalues -- 0.02845 0.03085 0.03120 0.03318 0.03487 Alpha virt. eigenvalues -- 0.03661 0.04161 0.04740 0.04945 0.05238 Alpha virt. eigenvalues -- 0.05749 0.05828 0.06061 0.06234 0.06896 Alpha virt. eigenvalues -- 0.06914 0.07187 0.07785 0.07977 0.08121 Alpha virt. eigenvalues -- 0.08464 0.08712 0.08767 0.09109 0.09498 Alpha virt. eigenvalues -- 0.09735 0.09939 0.10516 0.10551 0.10762 Alpha virt. eigenvalues -- 0.10962 0.11111 0.11297 0.11549 0.11719 Alpha virt. eigenvalues -- 0.11859 0.12276 0.12408 0.12718 0.12874 Alpha virt. eigenvalues -- 0.12921 0.13179 0.13222 0.13378 0.13553 Alpha virt. eigenvalues -- 0.13666 0.13935 0.14057 0.14146 0.14340 Alpha virt. eigenvalues -- 0.14629 0.14859 0.14930 0.15164 0.15562 Alpha virt. eigenvalues -- 0.15677 0.15892 0.16125 0.16228 0.16445 Alpha virt. eigenvalues -- 0.16682 0.16891 0.16971 0.17327 0.17554 Alpha virt. eigenvalues -- 0.17863 0.17934 0.17960 0.18357 0.18651 Alpha virt. eigenvalues -- 0.18848 0.19203 0.19273 0.19432 0.19672 Alpha virt. eigenvalues -- 0.19761 0.20061 0.20329 0.20744 0.21030 Alpha virt. eigenvalues -- 0.21145 0.21295 0.21547 0.21692 0.21899 Alpha virt. eigenvalues -- 0.22391 0.22428 0.22762 0.23100 0.23293 Alpha virt. eigenvalues -- 0.23636 0.23691 0.23984 0.24174 0.24414 Alpha virt. eigenvalues -- 0.24880 0.25068 0.25217 0.25346 0.25537 Alpha virt. eigenvalues -- 0.25596 0.25847 0.26050 0.26156 0.26645 Alpha virt. eigenvalues -- 0.26838 0.26868 0.27033 0.27272 0.27429 Alpha virt. eigenvalues -- 0.27619 0.27834 0.28014 0.28205 0.28454 Alpha virt. eigenvalues -- 0.28609 0.28702 0.28889 0.29196 0.29439 Alpha virt. eigenvalues -- 0.29660 0.29890 0.30063 0.30211 0.30434 Alpha virt. eigenvalues -- 0.30853 0.31023 0.31095 0.31661 0.31898 Alpha virt. eigenvalues -- 0.31948 0.32224 0.32375 0.32777 0.33032 Alpha virt. eigenvalues -- 0.33625 0.33938 0.34079 0.34262 0.34432 Alpha virt. eigenvalues -- 0.34650 0.35072 0.35212 0.35561 0.35890 Alpha virt. eigenvalues -- 0.36351 0.36399 0.36779 0.37025 0.37574 Alpha virt. eigenvalues -- 0.37699 0.38395 0.38677 0.38709 0.39091 Alpha virt. eigenvalues -- 0.39388 0.39526 0.39982 0.40362 0.40817 Alpha virt. eigenvalues -- 0.41024 0.41429 0.41626 0.41863 0.42120 Alpha virt. eigenvalues -- 0.42185 0.42330 0.42700 0.43170 0.43477 Alpha virt. eigenvalues -- 0.44034 0.44095 0.44696 0.45018 0.45426 Alpha virt. eigenvalues -- 0.45737 0.45857 0.46028 0.46639 0.46981 Alpha virt. eigenvalues -- 0.47211 0.47672 0.47700 0.47920 0.48400 Alpha virt. eigenvalues -- 0.48552 0.48778 0.49189 0.49655 0.50016 Alpha virt. eigenvalues -- 0.50293 0.50419 0.50594 0.51331 0.51674 Alpha virt. eigenvalues -- 0.51894 0.52228 0.52383 0.52634 0.53147 Alpha virt. eigenvalues -- 0.53767 0.54265 0.54342 0.54822 0.55336 Alpha virt. eigenvalues -- 0.55726 0.55850 0.56356 0.56554 0.56847 Alpha virt. eigenvalues -- 0.57062 0.57245 0.58284 0.58706 0.58749 Alpha virt. eigenvalues -- 0.59207 0.59881 0.60060 0.60234 0.60584 Alpha virt. eigenvalues -- 0.60689 0.61054 0.61341 0.61863 0.62458 Alpha virt. eigenvalues -- 0.62635 0.62796 0.62988 0.63577 0.64047 Alpha virt. eigenvalues -- 0.64200 0.64366 0.64850 0.65372 0.65567 Alpha virt. eigenvalues -- 0.65962 0.66301 0.66439 0.66898 0.67131 Alpha virt. eigenvalues -- 0.67681 0.67886 0.68169 0.68292 0.68633 Alpha virt. eigenvalues -- 0.68955 0.69390 0.69741 0.70102 0.70146 Alpha virt. eigenvalues -- 0.70547 0.71191 0.71549 0.71674 0.72462 Alpha virt. eigenvalues -- 0.72759 0.73105 0.73383 0.73648 0.74237 Alpha virt. eigenvalues -- 0.74338 0.74602 0.74748 0.74951 0.75282 Alpha virt. eigenvalues -- 0.75554 0.75940 0.76193 0.76844 0.77020 Alpha virt. eigenvalues -- 0.77322 0.77418 0.77891 0.78387 0.78566 Alpha virt. eigenvalues -- 0.78681 0.79048 0.79380 0.79723 0.80043 Alpha virt. eigenvalues -- 0.80263 0.80752 0.81373 0.81513 0.82049 Alpha virt. eigenvalues -- 0.82257 0.82519 0.82781 0.82996 0.83333 Alpha virt. eigenvalues -- 0.83703 0.83997 0.84314 0.84714 0.84924 Alpha virt. eigenvalues -- 0.85545 0.85831 0.86306 0.86499 0.87278 Alpha virt. eigenvalues -- 0.87447 0.87826 0.88326 0.88425 0.88820 Alpha virt. eigenvalues -- 0.89314 0.89411 0.89640 0.89829 0.90361 Alpha virt. eigenvalues -- 0.90563 0.90756 0.91012 0.91330 0.91699 Alpha virt. eigenvalues -- 0.91840 0.92230 0.92859 0.93276 0.93555 Alpha virt. eigenvalues -- 0.93784 0.94045 0.94314 0.95133 0.95258 Alpha virt. eigenvalues -- 0.95628 0.95773 0.95988 0.96669 0.96902 Alpha virt. eigenvalues -- 0.97203 0.97484 0.98218 0.98375 0.98664 Alpha virt. eigenvalues -- 0.99224 0.99785 0.99988 1.00287 1.00723 Alpha virt. eigenvalues -- 1.00762 1.01113 1.01504 1.02236 1.02830 Alpha virt. eigenvalues -- 1.03277 1.03519 1.03649 1.04336 1.04613 Alpha virt. eigenvalues -- 1.05197 1.05634 1.06013 1.06279 1.06597 Alpha virt. eigenvalues -- 1.06898 1.07793 1.08108 1.08511 1.08893 Alpha virt. eigenvalues -- 1.09487 1.10260 1.10554 1.10813 1.11320 Alpha virt. eigenvalues -- 1.11482 1.12135 1.12357 1.12906 1.13085 Alpha virt. eigenvalues -- 1.14044 1.14811 1.15846 1.16093 1.16583 Alpha virt. eigenvalues -- 1.16974 1.17745 1.17958 1.18516 1.19104 Alpha virt. eigenvalues -- 1.19322 1.19579 1.20527 1.20782 1.21439 Alpha virt. eigenvalues -- 1.21703 1.21819 1.23000 1.23437 1.23731 Alpha virt. eigenvalues -- 1.24120 1.24988 1.25285 1.26013 1.26160 Alpha virt. eigenvalues -- 1.26999 1.27519 1.27865 1.28206 1.28892 Alpha virt. eigenvalues -- 1.30105 1.30478 1.30702 1.31470 1.31714 Alpha virt. eigenvalues -- 1.32698 1.33393 1.34169 1.34620 1.34749 Alpha virt. eigenvalues -- 1.35344 1.35870 1.36232 1.37019 1.37540 Alpha virt. eigenvalues -- 1.37721 1.39464 1.39704 1.39995 1.40558 Alpha virt. eigenvalues -- 1.41096 1.42121 1.42282 1.42922 1.43059 Alpha virt. eigenvalues -- 1.43895 1.44333 1.44599 1.44865 1.45371 Alpha virt. eigenvalues -- 1.46325 1.46365 1.46594 1.47357 1.48091 Alpha virt. eigenvalues -- 1.48692 1.48967 1.50129 1.50144 1.51144 Alpha virt. eigenvalues -- 1.51304 1.52525 1.52662 1.53186 1.53450 Alpha virt. eigenvalues -- 1.54085 1.54117 1.55247 1.56963 1.57415 Alpha virt. eigenvalues -- 1.58068 1.58375 1.58639 1.59076 1.60233 Alpha virt. eigenvalues -- 1.61218 1.61622 1.62351 1.63184 1.64700 Alpha virt. eigenvalues -- 1.65391 1.65842 1.67649 1.68084 1.68303 Alpha virt. eigenvalues -- 1.69044 1.69528 1.70091 1.71925 1.72156 Alpha virt. eigenvalues -- 1.72420 1.73490 1.73728 1.74515 1.74981 Alpha virt. eigenvalues -- 1.76741 1.77903 1.78292 1.78647 1.80230 Alpha virt. eigenvalues -- 1.80540 1.80715 1.81436 1.82430 1.83062 Alpha virt. eigenvalues -- 1.84400 1.85290 1.85864 1.87104 1.87719 Alpha virt. eigenvalues -- 1.88243 1.88872 1.89574 1.89930 1.91084 Alpha virt. eigenvalues -- 1.91236 1.92069 1.93708 1.95195 1.96645 Alpha virt. eigenvalues -- 1.97397 1.97773 1.99363 2.00401 2.00684 Alpha virt. eigenvalues -- 2.00944 2.02063 2.02772 2.03315 2.04810 Alpha virt. eigenvalues -- 2.05548 2.05796 2.07072 2.07382 2.08141 Alpha virt. eigenvalues -- 2.09192 2.09684 2.10612 2.10950 2.11716 Alpha virt. eigenvalues -- 2.12538 2.13702 2.15297 2.16321 2.17735 Alpha virt. eigenvalues -- 2.18016 2.18874 2.19728 2.20111 2.21086 Alpha virt. eigenvalues -- 2.22827 2.24551 2.26259 2.26877 2.28094 Alpha virt. eigenvalues -- 2.28640 2.30497 2.31698 2.31839 2.32555 Alpha virt. eigenvalues -- 2.34091 2.35470 2.37044 2.37864 2.38445 Alpha virt. eigenvalues -- 2.39348 2.40141 2.41170 2.42537 2.42962 Alpha virt. eigenvalues -- 2.44060 2.46297 2.46761 2.47273 2.48755 Alpha virt. eigenvalues -- 2.49145 2.50636 2.51552 2.52364 2.54086 Alpha virt. eigenvalues -- 2.54568 2.55395 2.55872 2.56957 2.57294 Alpha virt. eigenvalues -- 2.58814 2.60207 2.61918 2.62686 2.63449 Alpha virt. eigenvalues -- 2.65317 2.66306 2.68049 2.69086 2.69327 Alpha virt. eigenvalues -- 2.70421 2.71695 2.72686 2.75686 2.77017 Alpha virt. eigenvalues -- 2.78587 2.80570 2.81168 2.84293 2.85214 Alpha virt. eigenvalues -- 2.85414 2.87094 2.90227 2.90499 2.91114 Alpha virt. eigenvalues -- 2.91286 2.91628 2.92643 2.93074 2.93818 Alpha virt. eigenvalues -- 2.94671 2.95619 2.96048 2.97157 2.97828 Alpha virt. eigenvalues -- 2.98204 2.98609 2.99538 3.00053 3.00397 Alpha virt. eigenvalues -- 3.03534 3.03731 3.05502 3.05666 3.06615 Alpha virt. eigenvalues -- 3.09228 3.09638 3.10753 3.11726 3.12376 Alpha virt. eigenvalues -- 3.13353 3.14686 3.15523 3.15878 3.16911 Alpha virt. eigenvalues -- 3.17172 3.17992 3.18965 3.20228 3.20615 Alpha virt. eigenvalues -- 3.20967 3.21702 3.23495 3.24621 3.25167 Alpha virt. eigenvalues -- 3.26000 3.27686 3.28480 3.29251 3.29862 Alpha virt. eigenvalues -- 3.31103 3.31563 3.31621 3.33026 3.33329 Alpha virt. eigenvalues -- 3.34664 3.35008 3.35586 3.36610 3.37698 Alpha virt. eigenvalues -- 3.37735 3.38344 3.39033 3.39913 3.41318 Alpha virt. eigenvalues -- 3.41491 3.41987 3.42388 3.42985 3.43118 Alpha virt. eigenvalues -- 3.44121 3.44428 3.45605 3.46157 3.46469 Alpha virt. eigenvalues -- 3.46898 3.47627 3.47966 3.48808 3.49598 Alpha virt. eigenvalues -- 3.49796 3.50106 3.50978 3.51240 3.51844 Alpha virt. eigenvalues -- 3.52554 3.53717 3.54477 3.54968 3.55970 Alpha virt. eigenvalues -- 3.56287 3.57023 3.57580 3.58471 3.59401 Alpha virt. eigenvalues -- 3.60118 3.60236 3.60540 3.61350 3.61862 Alpha virt. eigenvalues -- 3.61979 3.62362 3.63259 3.63657 3.64009 Alpha virt. eigenvalues -- 3.65228 3.65410 3.66086 3.66415 3.67439 Alpha virt. eigenvalues -- 3.67471 3.67927 3.68604 3.69380 3.69577 Alpha virt. eigenvalues -- 3.70639 3.71150 3.71340 3.71803 3.72674 Alpha virt. eigenvalues -- 3.73855 3.73910 3.74068 3.74626 3.76037 Alpha virt. eigenvalues -- 3.76151 3.77614 3.78775 3.79350 3.79727 Alpha virt. eigenvalues -- 3.80041 3.80469 3.81293 3.82272 3.82939 Alpha virt. eigenvalues -- 3.83919 3.85067 3.86087 3.86415 3.87212 Alpha virt. eigenvalues -- 3.87998 3.89387 3.89838 3.90208 3.90632 Alpha virt. eigenvalues -- 3.91776 3.92080 3.93504 3.94255 3.95021 Alpha virt. eigenvalues -- 3.95455 3.97096 3.99239 4.00188 4.00380 Alpha virt. eigenvalues -- 4.03300 4.03414 4.04087 4.04640 4.06088 Alpha virt. eigenvalues -- 4.07266 4.08062 4.09216 4.09426 4.10216 Alpha virt. eigenvalues -- 4.10312 4.10874 4.11779 4.13312 4.14509 Alpha virt. eigenvalues -- 4.15410 4.15680 4.18096 4.18792 4.19389 Alpha virt. eigenvalues -- 4.20839 4.22526 4.22546 4.24143 4.25734 Alpha virt. eigenvalues -- 4.27758 4.28099 4.32507 4.34556 4.35830 Alpha virt. eigenvalues -- 4.39091 4.42569 4.44866 4.46425 4.53570 Alpha virt. eigenvalues -- 4.54216 4.55005 4.57167 4.59513 4.61998 Alpha virt. eigenvalues -- 4.67905 4.70764 4.71856 4.78845 4.82017 Alpha virt. eigenvalues -- 4.83589 4.84518 4.84785 4.87593 4.89428 Alpha virt. eigenvalues -- 4.92458 4.98531 5.01664 5.04190 5.06146 Alpha virt. eigenvalues -- 5.07907 5.09728 5.10669 5.12621 5.13762 Alpha virt. eigenvalues -- 5.14046 5.15794 5.17528 5.19955 5.21004 Alpha virt. eigenvalues -- 5.24096 5.25368 5.29177 5.31340 5.32271 Alpha virt. eigenvalues -- 5.35883 5.38364 5.40530 5.44148 5.49935 Alpha virt. eigenvalues -- 5.55741 5.57410 5.64031 5.66486 5.74148 Alpha virt. eigenvalues -- 5.77808 5.83569 5.98724 6.01483 6.41275 Alpha virt. eigenvalues -- 6.48776 6.56131 6.67746 6.83320 6.89879 Alpha virt. eigenvalues -- 7.03462 7.16492 7.20648 7.32222 7.55650 Alpha virt. eigenvalues -- 8.22079 8.28836 8.29595 8.30280 8.32700 Alpha virt. eigenvalues -- 8.33115 8.38073 8.38636 8.39490 8.40670 Alpha virt. eigenvalues -- 8.43208 8.44309 8.45435 8.46319 8.46697 Alpha virt. eigenvalues -- 8.49801 8.52330 8.52561 8.53422 8.54322 Alpha virt. eigenvalues -- 8.55236 8.56002 8.56929 8.58346 8.58632 Alpha virt. eigenvalues -- 8.59964 8.61219 8.61996 8.63063 8.65521 Alpha virt. eigenvalues -- 8.69351 8.70070 8.70641 8.72593 8.73051 Alpha virt. eigenvalues -- 8.74321 8.74553 8.77863 8.79164 8.79953 Alpha virt. eigenvalues -- 8.80610 8.81957 8.82769 8.84981 8.87661 Alpha virt. eigenvalues -- 8.88174 8.89885 8.91447 8.93836 8.94597 Alpha virt. eigenvalues -- 8.98499 9.01495 9.11773 9.18866 9.23072 Alpha virt. eigenvalues -- 9.25285 9.29139 9.32166 9.54666 9.62504 Alpha virt. eigenvalues -- 9.79753 9.84529 17.44322 17.83674 17.95135 Alpha virt. eigenvalues -- 23.81320 23.84341 23.97411 24.02329 24.09307 Alpha virt. eigenvalues -- 24.11336 24.13224 24.13892 24.14731 24.16789 Alpha virt. eigenvalues -- 24.17704 24.18543 24.19755 24.21650 24.25203 Alpha virt. eigenvalues -- 24.27279 24.28982 24.30109 24.31253 24.35693 Alpha virt. eigenvalues -- 24.36167 24.39885 35.73463 35.75129 35.85390 Alpha virt. eigenvalues -- 35.87278 35.99242 50.32067 67.02557 67.06624 Alpha virt. eigenvalues -- 189.64065 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 19.302599 -0.007250 0.000012 0.015526 -0.017795 -0.004567 2 F -0.007250 9.256420 0.000186 -0.004390 -0.001525 -0.001947 3 F 0.000012 0.000186 9.347213 0.003048 0.000697 0.000119 4 O 0.015526 -0.004390 0.003048 8.499010 0.055779 -0.029083 5 N -0.017795 -0.001525 0.000697 0.055779 6.901586 -0.365138 6 N -0.004567 -0.001947 0.000119 -0.029083 -0.365138 7.608498 7 N 0.000079 -0.000136 0.000944 -0.005396 0.081642 -0.033498 8 N -0.214513 0.000111 -0.000029 0.030454 -0.011097 0.007490 9 N 0.000055 0.000000 0.000000 0.000000 0.000000 -0.000000 10 C 0.006427 -0.002402 0.001083 0.018167 0.033302 0.218708 11 C -0.009737 -0.009664 -0.012013 -0.027067 0.238313 -0.148320 12 C 0.249141 -0.081117 -0.001138 -0.067868 -0.607612 -0.080643 13 C 0.169324 -0.120658 -0.038481 0.126006 -0.107563 -0.003902 14 C 0.214757 -0.031779 0.004003 -0.095431 0.004401 -0.032398 15 C -0.180498 -0.028077 -0.004311 0.116804 -0.003030 -0.000369 16 C -1.845921 0.030074 0.000187 0.013530 0.012985 -0.000346 17 C -3.679427 -0.002056 -0.000004 -0.066554 0.001099 0.022013 18 C 3.111010 0.005296 0.000013 -0.028753 0.010754 -0.017946 19 C -0.017173 -0.000000 -0.000000 -0.000242 -0.000245 0.000271 20 C 0.317910 -0.000047 -0.000002 0.013407 0.001533 -0.001317 21 C -0.248692 -0.000024 -0.000000 0.000693 -0.000020 0.001786 22 C -0.034822 -0.000002 -0.000000 0.003051 -0.000313 0.000201 23 C -0.039954 -0.000001 0.000000 0.001251 -0.000951 0.000797 24 C -0.065668 -0.000003 0.000002 -0.008449 0.001237 -0.000899 25 C 0.362432 0.000071 -0.000002 0.025410 -0.001433 -0.006526 26 C -0.035572 0.030860 -0.060267 -0.051677 0.067326 0.096822 27 C 0.054407 0.024443 -0.029722 -0.040958 0.198948 0.061043 28 C 0.022705 -0.002909 0.261766 0.074236 0.060642 -0.003825 29 C -0.006438 0.087463 -0.174010 0.029108 0.035840 0.013233 30 C -0.028483 0.030222 0.029388 -0.013859 0.037723 -0.013233 31 C -0.115935 0.138276 0.021795 -0.056086 0.104549 -0.003234 32 H 0.000471 -0.000058 -0.000023 0.001379 0.020366 -0.048940 33 H -0.000254 0.003334 -0.001210 -0.001605 -0.083912 0.010427 34 H 0.004968 -0.002078 0.000663 0.017782 -0.096022 0.123098 35 H -0.168255 0.021401 0.000181 -0.012634 -0.000437 -0.008407 36 H -0.213969 -0.000037 -0.000000 -0.000220 -0.000899 0.000651 37 H 0.017730 0.000003 0.000000 -0.000217 0.000265 -0.000187 38 H 0.000307 -0.000000 0.000000 0.000029 0.000005 0.000007 39 H 0.000176 0.000000 -0.000000 -0.000330 -0.000102 0.000427 40 H 0.001448 0.000049 -0.000012 0.001379 0.004847 -0.009625 41 H -0.000325 -0.001486 -0.026243 -0.002378 0.016022 -0.017266 42 H 0.000020 -0.001573 -0.015098 -0.000526 0.000073 -0.000175 43 H 0.001096 -0.025841 -0.001673 0.000152 -0.001759 0.000295 44 H -0.001498 0.002597 -0.000159 0.004742 0.027034 -0.019956 45 H -0.100224 -0.003766 0.000050 0.002786 -0.095950 0.047798 46 H -0.004468 -0.001408 0.000880 -0.014279 -0.002609 0.001962 47 H -0.011430 0.000409 -0.000245 -0.000323 -0.000306 0.000507 48 H 0.001056 0.003137 -0.001530 0.006129 0.001552 -0.002051 7 8 9 10 11 12 1 S 0.000079 -0.214513 0.000055 0.006427 -0.009737 0.249141 2 F 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-0.004120 0.003106 -0.015942 -0.141634 19 C -0.000003 -0.002417 -0.342734 -0.000198 0.000077 0.001024 20 C 0.000093 -0.227612 0.033058 -0.000835 0.000114 0.006409 21 C -0.000076 -0.108476 0.001763 -0.000795 0.000434 -0.007355 22 C -0.000014 -0.032292 -0.056436 -0.000173 0.000260 0.004855 23 C 0.000003 0.018123 0.665522 -0.000113 -0.000103 0.006185 24 C -0.000001 0.048708 -0.032816 -0.000640 0.001164 -0.004883 25 C -0.000045 0.129989 0.004347 0.003658 -0.000795 0.039330 26 C -0.015223 0.040922 -0.000003 0.048914 0.236368 -1.975402 27 C -0.010332 -0.022233 0.000000 0.040424 0.009786 -1.564552 28 C 0.017906 -0.002944 0.000000 0.020462 -0.159447 0.268072 29 C -0.008674 0.000959 -0.000000 0.000905 0.072560 -0.315307 30 C 0.002780 -0.006296 0.000000 -0.002729 -0.011847 -0.557215 31 C -0.004980 0.004808 -0.000000 -0.003289 0.008760 -0.880633 32 H -0.024579 0.000239 0.000000 0.413893 -0.039256 0.056199 33 H -0.012896 0.000055 0.000000 -0.034579 0.377400 0.143903 34 H 0.000267 -0.009674 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0.002597 -0.003766 -0.001408 0.000409 0.003137 3 F -0.001673 -0.000159 0.000050 0.000880 -0.000245 -0.001530 4 O 0.000152 0.004742 0.002786 -0.014279 -0.000323 0.006129 5 N -0.001759 0.027034 -0.095950 -0.002609 -0.000306 0.001552 6 N 0.000295 -0.019956 0.047798 0.001962 0.000507 -0.002051 7 N 0.000202 -0.006256 0.005557 -0.000049 0.000065 0.000222 8 N -0.000178 0.017666 -0.046281 -0.017374 0.012670 0.009273 9 N -0.000000 -0.000000 -0.000005 0.000001 0.000000 -0.000000 10 C -0.000197 0.005215 -0.034908 -0.001545 0.000278 0.001141 11 C 0.000690 0.038413 0.020918 0.005596 -0.001024 -0.009288 12 C 0.004842 0.442147 0.185524 -0.022178 -0.031689 0.020697 13 C 0.009220 -0.173412 -0.082517 -0.015539 -0.010292 0.008610 14 C -0.002261 0.027060 0.102154 0.006399 -0.106708 -0.162241 15 C 0.003610 0.009083 -0.081701 0.316829 0.554317 0.517035 16 C -0.003263 -0.010815 0.266378 0.043942 0.002736 -0.099432 17 C -0.000066 -0.007269 0.071720 -0.008043 0.019705 -0.010300 18 C -0.000559 0.004110 -0.112369 -0.016276 -0.048625 0.005126 19 C 0.000000 0.000069 0.001576 0.000050 0.000000 -0.000009 20 C -0.000021 -0.001374 0.006553 -0.002257 -0.004035 0.002783 21 C -0.000014 -0.000796 0.000238 0.002179 -0.002295 0.000198 22 C -0.000001 -0.000143 -0.001105 0.000667 -0.000249 0.000078 23 C 0.000001 -0.000025 0.004751 0.001079 -0.000199 -0.000140 24 C 0.000007 0.000541 0.005835 -0.000016 0.002015 -0.001623 25 C 0.000028 0.000671 -0.014876 0.006981 0.001433 -0.002296 26 C -0.005546 -0.002010 -0.085898 0.043427 0.023346 0.011503 27 C 0.011050 -0.020150 0.014388 0.011710 -0.002690 0.031255 28 C -0.003397 -0.004402 0.005193 -0.009439 -0.009634 -0.004132 29 C -0.114159 0.007693 -0.001358 -0.001799 0.002948 0.011556 30 C 0.383205 0.038723 -0.016071 0.001949 0.004675 0.014826 31 C -0.014224 0.026150 -0.038733 -0.004289 0.018324 0.054897 32 H -0.000044 0.002285 -0.005857 -0.000141 0.000015 0.000041 33 H -0.000267 -0.024331 0.020248 0.000237 -0.000282 -0.000533 34 H 0.000156 -0.009785 0.038859 0.013739 -0.000489 -0.006271 35 H -0.006334 -0.027604 0.027787 0.008041 -0.033579 -0.017055 36 H -0.000003 -0.000883 -0.000941 -0.000670 0.001305 -0.000447 37 H 0.000000 0.000229 0.000252 0.000375 -0.000373 0.000021 38 H 0.000000 -0.000009 -0.000131 -0.000040 0.000031 -0.000000 39 H -0.000000 -0.000005 0.000011 0.000286 -0.000045 -0.000025 40 H 0.000003 0.001061 -0.005662 -0.008163 0.002261 0.001198 41 H 0.001375 0.001266 -0.007461 -0.002973 -0.000021 -0.000148 42 H -0.000462 -0.000039 -0.000277 -0.000141 0.000088 -0.000698 43 H 0.701345 -0.003048 0.000814 0.000334 0.000221 -0.001891 44 H -0.003048 0.768273 -0.127085 -0.003869 0.001656 0.004049 45 H 0.000814 -0.127085 0.885322 0.009823 -0.004959 -0.007768 46 H 0.000334 -0.003869 0.009823 0.681228 -0.028214 -0.051092 47 H 0.000221 0.001656 -0.004959 -0.028214 0.623383 -0.007126 48 H -0.001891 0.004049 -0.007768 -0.051092 -0.007126 0.651360 Mulliken charges: 1 1 S -0.800790 2 F -0.304114 3 F -0.306056 4 O -0.531528 5 N 0.480199 6 N -0.362353 7 N -0.454987 8 N -0.015141 9 N -0.326813 10 C 0.363873 11 C 0.222417 12 C -0.524375 13 C 0.011138 14 C -0.071522 15 C -0.458475 16 C 1.224246 17 C 0.721903 18 C -0.337079 19 C -0.830952 20 C 0.852680 21 C -0.215890 22 C -0.351539 23 C 1.238344 24 C -0.527899 25 C 0.020207 26 C 0.552942 27 C -0.310829 28 C -0.072605 29 C 0.179546 30 C -0.378365 31 C 0.200060 32 H -0.018445 33 H 0.007319 34 H 0.560809 35 H 0.084600 36 H 0.004264 37 H 0.004146 38 H 0.043412 39 H 0.056999 40 H -0.049159 41 H 0.000547 42 H 0.067189 43 H 0.066563 44 H 0.014190 45 H 0.151369 46 H 0.059160 47 H 0.032445 48 H 0.028352 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.800790 2 F -0.304114 3 F -0.306056 4 O 0.029282 5 N 0.480199 6 N -0.362353 7 N -0.454987 8 N -0.015141 9 N -0.326813 10 C 0.345429 11 C 0.229735 12 C -0.358816 13 C 0.011138 14 C 0.013077 15 C -0.338518 16 C 1.224246 17 C 0.726167 18 C -0.337079 19 C -0.830952 20 C 0.852680 21 C -0.211745 22 C -0.308127 23 C 1.238344 24 C -0.470900 25 C -0.028952 26 C 0.552942 27 C -0.310282 28 C -0.072605 29 C 0.246735 30 C -0.311802 31 C 0.200060 Electronic spatial extent (au): = 99917.7156 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -11.6693 Y= 0.8082 Z= -3.1596 Tot= 12.1164 Quadrupole moment (field-independent basis, Debye-Ang): XX= -203.0634 YY= -196.3751 ZZ= -235.8852 XY= -95.0784 XZ= -87.9701 YZ= -5.5952 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.7112 YY= 15.3994 ZZ= -24.1106 XY= -95.0784 XZ= -87.9701 YZ= -5.5952 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -308.8594 YYY= -5142.5613 ZZZ= -3955.4111 XYY= -986.8383 XXY= -1692.9871 XXZ= -1220.5935 XZZ= -987.8794 YZZ= -1565.0370 YYZ= -1203.0336 XYZ= -546.8097 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4154.7914 YYYY= -94568.1516 ZZZZ= -59675.3734 XXXY= -2256.2699 XXXZ= -2871.9389 YYYX= -11577.3300 YYYZ= -27359.1089 ZZZX= -12342.9448 ZZZY= -24121.4299 XXYY= -16286.4503 XXZZ= -10984.4914 YYZZ= -21783.8267 XXYZ= -8478.3132 YYXZ= -4864.5386 ZZXY= -5325.3149 N-N= 3.122987042071D+03 E-N=-1.045227850554D+04 KE= 1.788245628949D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RPBE1PBE TD-FC\6-311++G(2d,3p)\C 22H17F2N5O1S1\JACOL\28-Feb-2024\0\\# PBE1PBE/6-311++G(2d,3p) TD=(NStat es=10) nosymm scrf(cpcm, solvent=tetrahydrofuran)\\gaussian input\\0,1 \S,0,-2.963933,7.975227,6.692535\F,0,-2.00126,10.812199,2.800649\F,0,2 .380786,9.369808,-0.041613\O,0,1.081693,8.427954,4.472776\N,0,1.113065 ,11.199948,5.092891\N,0,2.115478,10.927999,5.95283\N,0,2.702499,12.609 286,4.559576\N,0,-0.488442,7.38119,6.490048\N,0,3.763523,4.213876,11.9 73994\C,0,3.041957,11.797866,5.593179\C,0,1.480434,12.19921,4.271082\C ,0,-0.110827,10.433498,5.113689\C,0,-0.055747,9.19371,4.181044\C,0,-1. 351872,8.340595,4.376922\C,0,-1.362354,7.116078,3.454839\C,0,-1.474215 ,7.89284,5.80663\C,0,-2.183563,7.27773,8.04904\C,0,-0.863941,7.032995, 7.768803\C,0,2.979742,4.69454,11.262894\C,0,0.123597,6.439556,8.679948 \C,0,-0.114776,6.363649,10.059694\C,0,0.815691,5.790162,10.909669\C,0, 2.015254,5.284749,10.389203\C,0,2.26888,5.362441,9.013684\C,0,1.328766 ,5.935269,8.172202\C,0,0.065413,9.648017,2.731833\C,0,1.181924,9.29412 7,1.974002\C,0,1.294463,9.726221,0.661786\C,0,0.328216,10.510803,0.052 515\C,0,-0.790363,10.871023,0.79634\C,0,-0.900856,10.438659,2.107411\H ,0,3.995479,11.851793,6.101316\H,0,0.834199,12.593226,3.49902\H,0,0.90 7115,7.98842,5.327387\H,0,-2.211777,8.973385,4.140055\H,0,-2.733607,7. 07013,8.955694\H,0,-1.028482,6.771449,10.479519\H,0,0.624277,5.738272, 11.976021\H,0,3.197562,4.971634,8.611802\H,0,1.51991,5.989502,7.10633\ H,0,1.95695,8.682327,2.418508\H,0,0.450732,10.829929,-0.976324\H,0,-1. 578964,11.482787,0.372264\H,0,-0.940219,11.085498,4.834446\H,0,-0.2549 43,10.108838,6.145723\H,0,-0.479325,6.499206,3.636939\H,0,-2.254904,6. 511471,3.634825\H,0,-1.362595,7.423917,2.406344\\Version=ES64L-G16RevA .03\HF=-1794.1428958\RMSD=2.932e-09\PG=C01 [X(C22H17F2N5O1S1)]\\@ Just remember, when you're over the hill, you begin to pick up speed. -- Charles Schulz Job cpu time: 1 days 6 hours 4 minutes 7.5 seconds. Elapsed time: 0 days 7 hours 31 minutes 44.2 seconds. File lengths (MBytes): RWF= 5037 Int= 0 D2E= 0 Chk= 387 Scr= 1 Normal termination of Gaussian 16 at Wed Feb 28 10:14:24 2024.