Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_M062X_opt_n-octanol_UV.com Output=Isavuconazole_GALJUC_2113413_M062X_opt_n-octanol_UV.log Initial command: /opt/g16/l1.exe "/tmp/Gau-27945.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= 27947. 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 24-Feb-2024 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # M062X/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf(cpcm, solvent=n-oc tanol) ---------------------------------------------------------------------- 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=25,74=-55/1,2,3,8; 4//1; 5/5=2,38=5,53=25/2; 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 -2.96314 7.94457 6.66203 F -2.0158 10.8013 2.89078 F 2.34573 9.53756 -0.0612 O 1.1073 8.41062 4.43669 N 1.13567 11.16682 5.05907 N 2.18002 10.89646 5.86748 N 2.70949 12.54607 4.41748 N -0.48222 7.3558 6.49006 N 3.71147 4.2289 12.04322 C 3.09661 11.74771 5.44758 C 1.47027 12.14627 4.19944 C -0.08647 10.39152 5.13654 C -0.04527 9.17213 4.18029 C -1.32964 8.30598 4.36429 C -1.30155 7.07728 3.44536 C -1.46215 7.85905 5.79698 C -2.19487 7.25457 8.03398 C -0.87572 7.0132 7.76894 C 2.93767 4.70188 11.32343 C 0.10775 6.4259 8.69706 C -0.14263 6.37532 10.07451 C 0.77977 5.80796 10.93936 C 1.97578 5.28883 10.4296 C 2.24229 5.34184 9.05728 C 1.31034 5.90827 8.20033 C 0.05854 9.66542 2.74208 C 1.17271 9.35678 1.96273 C 1.26182 9.84791 0.66926 C 0.28101 10.64596 0.10286 C -0.83539 10.96006 0.87144 C -0.92425 10.46796 2.16271 H 4.07526 11.79895 5.90308 H 0.78711 12.52996 3.45395 H 0.981 7.98151 5.30211 H -2.19565 8.92537 4.11702 H -2.75149 7.04936 8.93626 H -1.05651 6.79707 10.47891 H 0.58491 5.7719 12.00512 H 3.17141 4.93856 8.67066 H 1.50599 5.94702 7.13504 H 1.96445 8.74129 2.36978 H 0.39364 11.00911 -0.91152 H -1.63585 11.58036 0.48583 H -0.93373 11.03785 4.90144 H -0.17272 10.05078 6.16987 H -0.41266 6.47841 3.65411 H -2.18856 6.46174 3.60946 H -1.28112 7.38388 2.39717 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963136 7.944568 6.662030 2 9 0 -2.015801 10.801296 2.890781 3 9 0 2.345727 9.537558 -0.061201 4 8 0 1.107301 8.410619 4.436691 5 7 0 1.135665 11.166825 5.059074 6 7 0 2.180019 10.896460 5.867479 7 7 0 2.709492 12.546065 4.417484 8 7 0 -0.482224 7.355800 6.490059 9 7 0 3.711471 4.228899 12.043218 10 6 0 3.096614 11.747711 5.447579 11 6 0 1.470273 12.146267 4.199440 12 6 0 -0.086466 10.391515 5.136536 13 6 0 -0.045271 9.172130 4.180292 14 6 0 -1.329644 8.305977 4.364294 15 6 0 -1.301549 7.077276 3.445355 16 6 0 -1.462146 7.859049 5.796981 17 6 0 -2.194866 7.254569 8.033985 18 6 0 -0.875721 7.013202 7.768936 19 6 0 2.937665 4.701880 11.323425 20 6 0 0.107754 6.425903 8.697055 21 6 0 -0.142631 6.375321 10.074510 22 6 0 0.779773 5.807964 10.939362 23 6 0 1.975781 5.288832 10.429603 24 6 0 2.242295 5.341837 9.057283 25 6 0 1.310344 5.908273 8.200332 26 6 0 0.058543 9.665424 2.742076 27 6 0 1.172711 9.356778 1.962733 28 6 0 1.261822 9.847911 0.669264 29 6 0 0.281014 10.645960 0.102857 30 6 0 -0.835392 10.960063 0.871443 31 6 0 -0.924254 10.467957 2.162709 32 1 0 4.075264 11.798949 5.903077 33 1 0 0.787112 12.529964 3.453949 34 1 0 0.980997 7.981512 5.302111 35 1 0 -2.195648 8.925371 4.117020 36 1 0 -2.751494 7.049355 8.936264 37 1 0 -1.056511 6.797068 10.478912 38 1 0 0.584913 5.771895 12.005120 39 1 0 3.171406 4.938558 8.670663 40 1 0 1.505993 5.947023 7.135035 41 1 0 1.964449 8.741290 2.369782 42 1 0 0.393636 11.009107 -0.911516 43 1 0 -1.635849 11.580364 0.485829 44 1 0 -0.933733 11.037852 4.901437 45 1 0 -0.172719 10.050779 6.169873 46 1 0 -0.412664 6.478409 3.654111 47 1 0 -2.188559 6.461744 3.609462 48 1 0 -1.281117 7.383880 2.397167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.825003 0.000000 3 F 8.713408 5.416102 0.000000 4 O 4.662381 4.225984 4.799450 0.000000 5 N 5.454592 3.842765 5.507811 2.825745 0.000000 6 N 5.983061 5.145356 6.084679 3.062235 1.348069 7 N 7.641366 5.263405 5.407593 4.435008 2.188806 8 N 2.555611 5.213262 7.461661 2.802776 4.380547 9 N 9.344183 12.639824 13.287742 9.062435 10.175847 10 C 7.256677 5.793937 5.982914 4.014405 2.081751 11 C 6.585874 3.959072 5.071966 3.760732 1.345452 12 C 4.073072 2.988924 5.801834 2.416363 1.449383 13 C 4.022421 2.863566 4.882691 1.405013 2.479047 14 C 2.842271 2.978031 5.883039 2.440265 3.839911 15 C 3.722911 3.832236 5.625971 2.926279 5.026779 16 C 1.734530 4.172451 7.185791 2.959168 4.270189 17 C 1.717148 6.250111 9.558298 5.018096 5.937026 18 C 2.539682 6.280592 8.835222 4.121772 5.351786 19 C 8.189205 11.526022 12.383210 8.033186 9.180676 20 C 3.984725 7.574059 9.560228 4.805090 6.063650 21 C 4.697106 8.643147 10.905242 6.122889 7.053166 22 C 6.072068 9.875639 11.720686 7.011834 7.963783 23 C 6.755771 10.156467 11.324553 6.812841 8.006196 24 C 6.293485 9.271614 10.038004 5.661758 7.151279 25 C 4.977500 7.949607 9.082767 4.524152 6.127837 26 C 5.240031 2.369646 3.620210 2.355026 2.963592 27 C 6.417395 3.621397 2.346264 2.649521 3.586777 28 C 7.575370 4.072701 1.343409 4.035244 4.585399 29 C 7.800306 3.615523 2.349151 4.945869 5.056265 30 C 6.866688 2.344419 3.607335 4.794238 4.632933 31 C 5.546929 1.353765 4.062535 3.678430 3.622239 32 H 8.060480 6.868065 6.608918 4.737074 3.123006 33 H 6.736616 3.340924 4.872377 4.247035 2.134494 34 H 4.172161 4.769328 5.748816 0.974185 3.198313 35 H 2.833388 2.248355 6.201322 3.358070 4.124225 36 H 2.453230 7.153053 10.636127 6.081899 6.862665 37 H 4.418208 8.633297 11.409623 6.617708 7.298976 38 H 6.771837 10.729854 12.762319 8.032239 8.812273 39 H 7.120626 9.730665 9.903434 5.851688 7.481920 40 H 4.918031 7.347155 8.085970 3.675503 5.629662 41 H 6.583255 4.511924 2.586328 2.261893 3.715157 42 H 8.832775 4.506222 2.588272 5.988721 6.018590 43 H 7.288770 2.556385 4.508353 5.760336 5.363476 44 H 4.097142 2.295554 6.134616 3.359191 2.079397 45 H 3.530548 3.835710 6.740345 2.707858 2.047267 46 H 4.207387 4.673336 5.547130 2.579954 5.133467 47 H 3.480935 4.402052 6.595009 3.917284 5.940507 48 H 4.618724 3.530177 4.882202 3.304299 5.218933 6 7 8 9 10 6 N 0.000000 7 N 2.259209 0.000000 8 N 4.473412 6.435951 0.000000 9 N 9.216370 11.328329 7.629034 0.000000 10 C 1.319504 1.359532 5.760532 10.020631 0.000000 11 C 2.201843 1.320244 5.657540 11.368049 2.088464 12 C 2.434379 3.602291 3.347270 10.005220 3.473905 13 C 3.282047 4.362157 2.970691 10.018695 4.255711 14 C 4.613881 5.856261 2.477869 10.049939 5.710587 15 C 5.707378 6.851360 3.165295 10.352143 6.720543 16 C 4.743016 6.424461 1.301485 8.885931 6.002172 17 C 6.090709 8.070424 2.308051 7.753286 7.407940 18 C 5.294599 7.395847 1.381209 6.860332 6.601797 19 C 8.289403 10.453484 6.488479 1.157838 9.175760 20 C 5.682135 7.908233 2.466498 5.386131 6.914768 21 C 6.598069 8.843904 3.731615 4.830843 7.795112 22 C 7.319664 9.573960 4.876959 3.508105 8.414751 23 C 7.231886 9.452584 5.082731 2.596118 8.233708 24 C 6.405667 8.581778 4.250846 3.508977 7.402368 25 C 5.574993 7.767100 2.869437 4.832544 6.698317 26 C 3.972940 4.258241 4.435557 11.375892 4.570070 27 C 4.316518 4.308022 5.219138 11.591230 4.643502 28 C 5.381819 4.839931 6.567646 12.920561 5.459670 29 C 6.074524 5.303198 7.225236 13.982808 6.140644 30 C 5.835848 5.258898 6.684631 13.812715 6.084577 31 C 4.852365 4.754645 5.348539 12.571406 5.347478 32 H 2.099454 2.151860 6.391934 9.753939 1.080676 33 H 3.230116 2.150396 6.131978 12.297768 3.149648 34 H 3.202221 4.960383 1.985888 8.184138 4.322181 35 H 5.108401 6.104105 3.321248 10.944200 6.143617 36 H 6.966884 8.969702 3.350733 7.705716 8.273200 37 H 6.967457 9.163769 4.068530 5.637038 8.189727 38 H 8.153292 10.391123 5.836389 3.486783 9.220649 39 H 6.658625 8.727947 4.893578 3.488469 7.533819 40 H 5.153439 7.237461 2.520645 5.648570 6.247044 41 H 4.114014 4.384574 4.988234 10.816151 4.448955 42 H 7.011321 6.010297 8.300427 14.993478 6.949080 43 H 6.632551 5.939064 7.431593 14.704119 6.858803 44 H 3.263232 3.972657 4.035479 10.906182 4.128664 45 H 2.518332 4.195767 2.731524 9.136597 3.753642 46 H 5.580338 6.866371 2.969386 9.614879 6.580053 47 H 6.621920 7.852564 3.465365 10.532055 7.697608 48 H 6.029987 6.830432 4.170226 11.310444 6.892936 11 12 13 14 15 11 C 0.000000 12 C 2.526013 0.000000 13 C 3.338073 1.550161 0.000000 14 C 4.755475 2.547807 1.560029 0.000000 15 C 5.826346 3.914167 2.550839 1.534583 0.000000 16 C 5.434285 2.956699 2.519008 1.506617 2.483366 17 C 7.215656 4.762456 4.811315 3.914167 4.678138 18 C 6.677825 4.354934 4.269541 3.670000 4.344973 19 C 10.407848 8.932800 8.938982 8.923505 9.256210 20 C 7.403213 5.333019 5.288320 4.936964 5.476383 21 C 8.391765 6.365262 6.524831 6.143533 6.766205 22 C 9.277792 7.445274 7.594955 7.343108 7.880558 23 C 9.278733 7.635889 7.630108 7.537703 7.919542 24 C 8.396126 6.804016 6.609776 6.600683 6.860344 25 C 7.412509 5.606905 5.352679 5.237720 5.549627 26 C 3.204914 2.506327 1.524002 2.531156 3.007152 27 C 3.587848 3.567805 2.536758 3.624011 3.676447 28 C 4.217586 4.697862 3.806900 4.769329 4.685506 29 C 4.521864 5.053485 4.347886 5.121483 5.139290 30 C 4.218855 4.367511 3.843108 4.414574 4.681705 31 C 3.563532 3.090531 2.553903 3.112150 3.644756 32 H 3.131930 4.459647 5.181407 6.616777 7.566023 33 H 1.081522 2.857832 3.534895 4.811595 5.839040 34 H 4.335950 2.641024 1.931133 2.514725 3.078182 35 H 4.880568 2.763628 2.165413 1.093049 2.160093 36 H 8.138755 5.719295 5.869334 4.950118 5.679190 37 H 8.627302 6.511683 6.807065 6.303964 7.043400 38 H 10.116577 8.304763 8.554920 8.274619 8.861847 39 H 8.650824 7.269011 6.959423 7.081227 7.203144 40 H 6.859273 5.126737 4.640931 4.613297 4.772159 41 H 3.896887 3.818956 2.739077 3.875387 3.820019 42 H 5.345480 6.098430 5.430804 6.173393 6.108623 43 H 4.874336 5.044108 4.688132 5.085063 5.398921 44 H 2.738728 1.091277 2.188683 2.812189 4.235756 45 H 3.312567 1.091479 2.178692 2.764584 4.187956 46 H 5.997287 4.197188 2.769111 2.164536 1.091942 47 H 6.785936 4.711035 3.502245 2.169954 1.092061 48 H 5.787803 4.239953 2.811528 2.173064 1.092301 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224401 1.366987 0.000000 19 C 7.737418 6.609048 5.702501 0.000000 20 C 3.595681 2.535431 1.474296 4.228294 0.000000 21 C 4.715912 3.024647 2.501996 3.721346 1.400940 22 C 5.973042 4.402540 3.774236 2.455081 2.421033 23 C 6.315579 5.195903 4.264231 1.438281 2.790014 24 C 5.539748 4.939036 3.765013 2.455297 2.420997 25 C 4.155517 3.758548 2.487137 3.722535 1.400320 26 C 3.861079 6.236535 5.759900 10.323065 6.779284 27 C 4.887445 7.253962 6.587899 10.602155 7.421270 28 C 6.137512 8.538924 7.937884 11.949947 8.802695 29 C 6.574841 8.974091 8.561760 12.972703 9.575967 30 C 5.854061 8.178072 7.946996 12.753225 9.093313 31 C 4.505958 6.812650 6.585398 11.492640 7.752478 32 H 6.796836 8.031606 7.134217 9.002371 7.239964 33 H 5.689148 7.595967 7.198527 11.306300 8.075348 34 H 2.495765 4.251786 3.235777 7.130271 3.835116 35 H 2.120693 4.258426 4.328405 9.804134 5.703483 36 H 3.489000 1.079840 2.209635 6.601190 2.936190 37 H 4.817969 2.735476 2.724586 4.588732 2.160623 38 H 6.862044 5.069064 4.649683 2.673029 3.405687 39 H 6.185234 5.879298 4.636431 2.673537 3.405709 40 H 3.775723 4.026679 2.685355 4.598117 2.150420 41 H 4.926012 7.182857 6.340640 9.870750 6.988756 42 H 7.640074 10.040861 9.639957 13.998106 10.649513 43 H 6.487426 8.717778 8.630203 13.626594 9.850525 44 H 3.344549 5.071148 4.942036 9.817036 6.063125 45 H 2.570088 3.922089 3.504010 8.052596 4.427758 46 H 2.756714 4.791864 4.175190 8.555649 5.069998 47 H 2.695436 4.494999 4.396461 9.427647 5.581930 48 H 3.437629 5.711863 5.399782 10.230803 6.521907 21 22 23 24 25 21 C 0.000000 22 C 1.385890 0.000000 23 C 2.407118 1.399924 0.000000 24 C 2.791185 2.428676 1.398964 0.000000 25 C 2.416984 2.791747 2.407522 1.386992 0.000000 26 C 8.039268 9.088216 9.051433 7.958895 6.743571 27 C 8.741861 9.660660 9.427672 8.221703 7.128729 28 C 10.123736 11.046649 10.796257 9.572089 8.499417 29 C 10.855952 11.877913 11.756391 10.590660 9.437918 30 C 10.305155 11.424354 11.464030 10.394450 9.156275 31 C 8.941879 10.082107 10.177184 9.156380 7.889045 32 H 8.037862 8.492133 8.202371 7.416407 6.900886 33 H 9.087127 10.060653 10.124558 9.229522 8.163866 34 H 5.159281 6.045114 5.876333 4.760260 3.578613 35 H 6.797744 8.069430 8.394876 7.546075 6.169951 36 H 2.925080 4.245386 5.260858 5.279033 4.282779 37 H 1.084706 2.135949 3.387034 3.875674 3.403511 38 H 2.149581 1.084026 2.156413 3.409048 3.875727 39 H 3.875296 3.409218 2.155477 1.084138 2.150607 40 H 3.397339 3.875518 3.392358 2.145560 1.083807 41 H 8.330692 9.134854 8.768142 7.507073 6.515301 42 H 11.935339 12.947753 12.800223 11.615182 10.482587 43 H 11.012038 12.183275 12.308773 11.288447 10.018295 44 H 7.008974 8.169723 8.489825 7.733227 6.498551 45 H 5.362470 6.454204 6.740734 6.028562 4.845884 46 H 6.426902 7.412576 7.281968 6.126571 4.895093 47 H 6.781603 7.935103 8.076619 7.110936 5.798684 48 H 7.826553 8.927479 8.917210 7.806505 6.524554 26 27 28 29 30 26 C 0.000000 27 C 1.394277 0.000000 28 C 2.403691 1.386439 0.000000 29 C 2.824256 2.432335 1.385526 0.000000 30 C 2.444274 2.791758 2.382449 1.391311 0.000000 31 C 1.394853 2.381590 2.719148 2.393187 1.384714 32 H 5.538764 5.469490 6.254183 7.026256 7.080651 33 H 3.040257 3.527254 3.895283 3.877554 3.430225 34 H 3.200041 3.616567 5.002557 5.884004 5.639313 35 H 2.742176 4.021555 4.969125 5.020736 4.064977 36 H 7.287530 8.327888 9.606347 10.008034 9.165502 37 H 8.326430 9.167707 10.531453 11.147442 10.472960 38 H 10.061840 10.679252 12.065394 12.865175 12.364996 39 H 8.196421 8.277184 9.579700 10.692806 10.636766 40 H 5.934619 6.204048 7.555312 8.545883 8.357346 41 H 2.150606 1.082295 2.147104 3.405976 3.873898 42 H 3.907238 3.405651 2.144991 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083606 44 H 2.744269 3.987367 4.914032 4.965436 4.031944 45 H 3.457134 4.471224 5.688213 6.113002 5.416576 46 H 3.348269 3.695833 4.802787 5.519155 5.292179 47 H 4.008166 4.731921 5.658270 5.991889 5.437158 48 H 2.668163 3.178416 3.940005 4.283139 3.913514 31 32 33 34 35 31 C 0.000000 32 H 6.384127 0.000000 33 H 2.974550 4.164679 0.000000 34 H 4.434888 4.950603 4.913421 0.000000 35 H 2.795594 7.125432 4.725422 3.519429 0.000000 36 H 7.804274 8.852316 8.521419 5.292209 5.201299 37 H 9.091323 8.502482 9.252845 5.688024 6.804482 38 H 11.009252 9.259744 10.901142 7.068919 8.938571 39 H 9.471122 7.452614 9.514642 5.040298 8.089228 40 H 7.146256 6.508757 7.576430 2.788257 5.628598 41 H 3.371774 5.127279 4.112857 3.184807 4.515876 42 H 3.388294 7.785686 4.639517 6.936893 6.027646 43 H 2.134419 7.874717 3.947432 6.557148 4.532980 44 H 2.797410 5.164552 2.698690 3.628766 2.582695 45 H 4.098317 4.601373 3.800510 2.523081 3.094025 46 H 4.289813 7.314882 6.172588 2.630117 3.062832 47 H 4.443119 8.542945 6.760333 3.901390 2.515377 48 H 3.113495 7.776571 5.645931 3.730017 2.484040 36 37 38 39 40 36 H 0.000000 37 H 2.305727 0.000000 38 H 4.709713 2.464663 0.000000 39 H 6.293390 4.959749 4.301511 0.000000 40 H 4.752448 4.297734 4.959515 2.479668 0.000000 41 H 8.259628 8.869283 10.176451 7.457789 5.543081 42 H 11.070242 12.230538 13.939314 11.678430 9.571260 43 H 9.653215 11.094019 13.090613 11.585111 9.263781 44 H 5.957532 7.007678 8.972118 8.261998 6.071059 45 H 4.828203 5.471338 7.275504 6.600903 4.537667 46 H 5.804933 6.862506 8.440004 6.354722 4.010043 47 H 5.388599 6.970173 8.868772 7.527621 5.132672 48 H 6.710716 8.106133 9.919341 8.072256 5.681543 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956992 2.529371 0.000000 44 H 4.481399 5.962647 4.503874 0.000000 45 H 4.552246 7.168349 6.065372 1.778310 0.000000 46 H 3.524315 6.482460 6.128959 4.755613 4.375895 47 H 4.897000 6.912704 6.021864 4.917779 4.847730 48 H 3.518098 5.185986 4.624881 4.443372 4.751232 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775949 1.772976 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): 0.2360626 0.0722591 0.0650538 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 3126.9118997808 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1066 RedAO= T EigKep= 1.31D-06 NBF= 1066 NBsUse= 1059 1.00D-06 EigRej= 7.85D-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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1623. Iteration 1 A*A^-1 deviation from orthogonality is 3.26D-15 for 1280 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2026. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 1280 225. Error on total polarization charges = 0.01897 SCF Done: E(RM062X) = -1795.33075415 A.U. after 15 cycles NFock= 15 Conv=0.47D-08 -V/T= 2.0032 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 0.13034250D+03 NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 9.8629, EpsInf= 2.0435) Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1623. Iteration 1 A*A^-1 deviation from orthogonality is 3.26D-15 for 1280 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2026. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 1280 225. 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 2 was old state 8 New state 4 was old state 6 New state 5 was old state 2 New state 6 was old state 15 New state 7 was old state 4 New state 8 was old state 9 New state 9 was old state 27 New state 10 was old state 7 Iteration 2 Dimension 60 NMult 40 NNew 20 New state 4 was old state 6 New state 5 was old state 4 New state 6 was old state 7 New state 7 was old state 5 New state 8 was old state 9 New state 9 was old state 10 New state 10 was old state 19 Iteration 3 Dimension 80 NMult 60 NNew 20 Iteration 4 Dimension 100 NMult 80 NNew 20 New state 6 was old state 7 New state 7 was old state 6 Iteration 5 Dimension 120 NMult 100 NNew 20 Iteration 6 Dimension 138 NMult 120 NNew 18 Iteration 7 Dimension 150 NMult 138 NNew 12 Iteration 8 Dimension 160 NMult 150 NNew 10 Iteration 9 Dimension 170 NMult 160 NNew 10 Iteration 10 Dimension 180 NMult 170 NNew 10 Iteration 11 Dimension 186 NMult 180 NNew 6 Iteration 12 Dimension 188 NMult 186 NNew 2 *********************************************************************** Excited states from singles matrix: *********************************************************************** Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 -1.8758 1.0829 -1.5218 7.0071 0.7785 2 -0.0240 -0.2093 0.6806 0.5076 0.0615 3 -0.1789 0.6415 -1.1253 1.7098 0.2211 4 -0.0870 -0.0985 0.1015 0.0276 0.0036 5 -0.0599 -0.0771 0.3078 0.1043 0.0145 6 -0.0508 -0.1077 -0.0093 0.0143 0.0020 7 0.9299 -0.4963 -0.1846 1.1451 0.1648 8 0.0602 -0.2296 1.0699 1.2010 0.1748 9 -0.6594 -0.0427 0.9047 1.2551 0.1860 10 0.1522 -0.1588 0.4645 0.2642 0.0398 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.3249 -0.1873 0.2633 0.2100 0.8399 2 0.0052 0.0399 -0.1283 0.0181 0.0663 3 0.0346 -0.1302 0.2293 0.0707 0.2432 4 0.0194 0.0193 -0.0199 0.0011 0.0039 5 0.0133 0.0175 -0.0663 0.0049 0.0156 6 0.0109 0.0234 0.0017 0.0007 0.0021 7 -0.2084 0.1126 0.0418 0.0578 0.1787 8 -0.0138 0.0506 -0.2439 0.0622 0.1900 9 0.1524 0.0103 -0.2091 0.0671 0.2011 10 -0.0350 0.0376 -0.1098 0.0147 0.0433 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 6.2156 5.1891 -3.8846 2 -2.3536 -0.4257 -0.2424 3 5.1148 1.2297 -0.3054 4 -0.8973 -0.9828 -0.7874 5 -0.4497 -0.0692 0.6216 6 -0.3065 -0.1919 0.2815 7 -1.5740 -4.3565 2.2962 8 -3.9093 0.1846 0.0399 9 -2.3536 3.0108 -2.0720 10 -2.1720 -0.8196 0.5226 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 -0.0316 -4.5738 8.8477 3.6984 5.8262 0.0124 2 -0.1829 1.1547 -3.5904 0.2026 -0.0895 -1.1648 3 0.9703 -4.0255 3.4973 0.1427 0.5054 2.5097 4 -0.6827 0.0990 -1.4439 0.9681 -0.3792 0.9153 5 0.1209 0.5038 -1.9873 0.3623 0.1091 -0.7161 6 0.0581 0.7401 0.3195 0.2246 0.1071 0.0824 7 -0.5534 2.6785 1.7656 -2.1727 -3.5948 2.2439 8 -0.3716 1.2260 -7.6249 0.0584 -0.6650 -1.9874 9 0.0690 0.7458 -6.1576 1.8191 2.1252 -2.9771 10 -0.0611 0.9984 -1.3153 -0.6533 -0.3431 -1.6919 <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 1 149.1965 57.4836 -102.5645 34.7052 89.66 2 -16.1530 75.5158 -51.9940 2.4563 89.66 3 -239.9948 294.0068 -247.4727 -64.4869 92.17 4 -27.5627 63.6907 -111.1248 -24.9989 113.36 5 -116.0114 -55.4796 7.1977 -54.7644 154.09 6 -10.2630 -3.9327 -10.4164 -8.2041 128.39 7 -132.0468 77.1996 -163.2172 -72.6881 93.07 8 30.7596 139.0099 3.5708 57.7801 86.86 9 98.7185 2.2909 235.6008 112.2034 84.61 10 -5.5908 9.4632 -42.1043 -12.7440 92.43 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 8245.0623 -3973.5734 -4180.4603 30.3429 2 -39.9015 -63.0120 116.6692 4.5852 3 646.9424 -557.8983 -243.0125 -51.3228 4 -55.2267 -68.4481 56.4892 -22.3952 5 -19.0468 -3.7710 -135.2947 -52.7042 6 -11.0012 -14.6144 1.8578 -7.9193 7 1035.0276 -1529.0004 299.8114 -64.7205 8 166.5514 29.9660 -30.1719 55.4485 9 -1097.5497 91.0022 1325.5549 106.3358 10 233.8388 -92.0129 -171.6923 -9.9555 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.6094 -0.2029 -0.4006 1.2129 0.8086 2 -0.0001 -0.0083 -0.0873 0.0958 0.0638 3 -0.0062 -0.0835 -0.2581 0.3478 0.2319 4 -0.0017 -0.0019 -0.0020 0.0056 0.0037 5 -0.0008 -0.0014 -0.0204 0.0225 0.0150 6 -0.0006 -0.0025 -0.0000 0.0031 0.0021 7 -0.1938 -0.0559 -0.0077 0.2574 0.1716 8 -0.0008 -0.0116 -0.2609 0.2734 0.1822 9 -0.1005 -0.0004 -0.1892 0.2901 0.1934 10 -0.0053 -0.0060 -0.0510 0.0623 0.0415 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 4.5348 eV 273.41 nm f=0.7785 =0.000 113 -> 114 0.69065 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-DFT) = -1795.16410321 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 4.9428 eV 250.84 nm f=0.0615 =0.000 109 -> 114 0.45739 113 -> 115 0.41861 113 -> 116 -0.17065 113 -> 117 0.11312 113 -> 119 -0.14867 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 5.2771 eV 234.95 nm f=0.2211 =0.000 109 -> 114 0.22064 110 -> 124 0.12657 112 -> 115 0.17801 112 -> 116 0.36621 113 -> 115 -0.36408 113 -> 119 -0.23090 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 5.3222 eV 232.96 nm f=0.0036 =0.000 109 -> 114 -0.19605 110 -> 124 0.15674 112 -> 115 0.20443 112 -> 116 0.38947 113 -> 115 0.29697 113 -> 116 -0.12676 113 -> 119 0.23230 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 5.6660 eV 218.82 nm f=0.0145 =0.000 106 -> 114 0.12897 106 -> 115 0.24527 106 -> 119 0.15756 107 -> 114 0.13820 107 -> 115 0.22701 107 -> 119 0.15020 113 -> 118 0.20738 113 -> 122 -0.10406 113 -> 123 -0.15293 113 -> 125 0.16699 113 -> 130 -0.16385 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 5.7566 eV 215.38 nm f=0.0020 =0.000 106 -> 114 0.12315 106 -> 115 0.22056 106 -> 119 0.14479 107 -> 114 0.11592 107 -> 115 0.21119 107 -> 119 0.13287 113 -> 117 -0.14732 113 -> 118 -0.24423 113 -> 122 0.11517 113 -> 123 0.17906 113 -> 125 -0.18771 113 -> 130 0.15985 113 -> 136 -0.10153 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 5.8734 eV 211.10 nm f=0.1648 =0.000 108 -> 114 0.24159 109 -> 114 -0.30481 110 -> 114 0.15756 112 -> 114 -0.13313 113 -> 115 0.12108 113 -> 117 0.35111 113 -> 119 -0.31067 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 5.9423 eV 208.65 nm f=0.1748 =0.000 105 -> 115 0.11075 108 -> 114 0.39946 109 -> 114 0.12410 110 -> 114 0.19314 111 -> 114 -0.10244 112 -> 114 -0.24951 113 -> 117 -0.30261 113 -> 119 0.10866 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 6.0483 eV 204.99 nm f=0.1860 =0.000 109 -> 114 0.22164 112 -> 114 -0.12582 113 -> 116 0.29429 113 -> 117 0.28418 113 -> 118 0.15017 113 -> 119 0.26205 113 -> 120 0.15035 113 -> 122 0.10622 113 -> 130 0.15091 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 6.1549 eV 201.44 nm f=0.0398 =0.000 110 -> 115 0.20550 110 -> 116 0.34909 112 -> 114 0.10567 112 -> 115 -0.11033 112 -> 119 -0.12812 112 -> 121 -0.21592 112 -> 123 0.14283 112 -> 124 -0.32922 113 -> 116 0.10645 113 -> 121 0.10356 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.95157 -25.27390 -25.26555 -19.63427 -14.84660 Alpha occ. eigenvalues -- -14.78496 -14.77491 -14.76603 -14.75091 -10.64611 Alpha occ. eigenvalues -- -10.64262 -10.63648 -10.63210 -10.61596 -10.60314 Alpha occ. eigenvalues -- -10.59902 -10.59895 -10.59684 -10.59399 -10.59015 Alpha occ. eigenvalues -- -10.58523 -10.58145 -10.57846 -10.57599 -10.57543 Alpha occ. eigenvalues -- -10.57094 -10.56855 -10.56854 -10.56602 -10.56579 Alpha occ. eigenvalues -- -10.53902 -8.31625 -6.23679 -6.23471 -6.23283 Alpha occ. eigenvalues -- -1.39186 -1.38548 -1.21145 -1.17321 -1.10241 Alpha occ. eigenvalues -- -1.03460 -1.02363 -0.99696 -0.99545 -0.95943 Alpha occ. eigenvalues -- -0.93688 -0.91584 -0.90918 -0.88502 -0.87350 Alpha occ. eigenvalues -- -0.86845 -0.84693 -0.83275 -0.77522 -0.75608 Alpha occ. eigenvalues -- -0.74000 -0.73676 -0.72317 -0.72073 -0.70433 Alpha occ. eigenvalues -- -0.68906 -0.68096 -0.65292 -0.64874 -0.64150 Alpha occ. eigenvalues -- -0.63361 -0.62623 -0.61417 -0.60551 -0.59183 Alpha occ. eigenvalues -- -0.58765 -0.57966 -0.57825 -0.56204 -0.55326 Alpha occ. eigenvalues -- -0.54871 -0.54097 -0.53979 -0.53121 -0.52435 Alpha occ. eigenvalues -- -0.51650 -0.51432 -0.51196 -0.50518 -0.50022 Alpha occ. eigenvalues -- -0.49421 -0.48673 -0.48326 -0.48167 -0.47575 Alpha occ. eigenvalues -- -0.46273 -0.46036 -0.45224 -0.44701 -0.44279 Alpha occ. eigenvalues -- -0.43917 -0.43285 -0.43009 -0.42305 -0.41790 Alpha occ. eigenvalues -- -0.41586 -0.41163 -0.38354 -0.36603 -0.36438 Alpha occ. eigenvalues -- -0.36267 -0.35890 -0.35188 -0.33557 -0.33149 Alpha occ. eigenvalues -- -0.32731 -0.31063 -0.29069 Alpha virt. eigenvalues -- -0.04813 -0.01593 -0.00912 -0.00749 -0.00084 Alpha virt. eigenvalues -- 0.00201 0.00345 0.00663 0.01027 0.01162 Alpha virt. eigenvalues -- 0.01321 0.01905 0.02317 0.02554 0.02620 Alpha virt. eigenvalues -- 0.02830 0.03231 0.03392 0.03824 0.04077 Alpha virt. eigenvalues -- 0.04479 0.04616 0.04933 0.05250 0.05538 Alpha virt. eigenvalues -- 0.05610 0.05796 0.05902 0.06220 0.06727 Alpha virt. eigenvalues -- 0.06947 0.07450 0.07683 0.08003 0.08109 Alpha virt. eigenvalues -- 0.08234 0.08604 0.09082 0.09258 0.09667 Alpha virt. eigenvalues -- 0.10020 0.10368 0.10580 0.10716 0.10893 Alpha virt. eigenvalues -- 0.11145 0.11450 0.11613 0.11800 0.12135 Alpha virt. eigenvalues -- 0.12391 0.12547 0.12610 0.12783 0.13008 Alpha virt. eigenvalues -- 0.13095 0.13274 0.13503 0.13670 0.13889 Alpha virt. eigenvalues -- 0.13936 0.14224 0.14241 0.14590 0.14879 Alpha virt. eigenvalues -- 0.15035 0.15162 0.15278 0.15438 0.15839 Alpha virt. eigenvalues -- 0.16035 0.16216 0.16534 0.16848 0.16894 Alpha virt. eigenvalues -- 0.16920 0.17327 0.17394 0.17728 0.18045 Alpha virt. eigenvalues -- 0.18256 0.18434 0.18587 0.18933 0.19085 Alpha virt. eigenvalues -- 0.19117 0.19457 0.19576 0.19787 0.20075 Alpha virt. eigenvalues -- 0.20405 0.20573 0.20757 0.21338 0.21432 Alpha virt. eigenvalues -- 0.21639 0.21694 0.21875 0.22332 0.22480 Alpha virt. eigenvalues -- 0.22638 0.22715 0.23234 0.23563 0.23669 Alpha virt. eigenvalues -- 0.24162 0.24216 0.24391 0.24704 0.25150 Alpha virt. eigenvalues -- 0.25354 0.25604 0.25710 0.25976 0.26346 Alpha virt. eigenvalues -- 0.26420 0.26640 0.26773 0.26916 0.27105 Alpha virt. eigenvalues -- 0.27169 0.27527 0.27890 0.27991 0.28267 Alpha virt. eigenvalues -- 0.28313 0.28403 0.28587 0.28889 0.29323 Alpha virt. eigenvalues -- 0.29512 0.29586 0.29746 0.29910 0.30175 Alpha virt. eigenvalues -- 0.30648 0.30675 0.30782 0.30899 0.31212 Alpha virt. eigenvalues -- 0.31380 0.31728 0.32204 0.32315 0.32495 Alpha virt. eigenvalues -- 0.32638 0.33288 0.33459 0.33710 0.33875 Alpha virt. eigenvalues -- 0.34518 0.34641 0.34900 0.35025 0.35375 Alpha virt. eigenvalues -- 0.35581 0.35976 0.36058 0.36584 0.36827 Alpha virt. eigenvalues -- 0.36987 0.37331 0.37627 0.38118 0.38216 Alpha virt. eigenvalues -- 0.38685 0.39204 0.39507 0.39675 0.40137 Alpha virt. eigenvalues -- 0.40433 0.40618 0.40960 0.41794 0.41919 Alpha virt. eigenvalues -- 0.42206 0.42597 0.42723 0.43221 0.43379 Alpha virt. eigenvalues -- 0.43797 0.44001 0.44164 0.44576 0.44786 Alpha virt. eigenvalues -- 0.45055 0.45411 0.46098 0.46730 0.47028 Alpha virt. eigenvalues -- 0.47193 0.47249 0.47838 0.48113 0.48611 Alpha virt. eigenvalues -- 0.48724 0.49189 0.49466 0.49638 0.49997 Alpha virt. eigenvalues -- 0.50293 0.50415 0.51057 0.51304 0.51644 Alpha virt. eigenvalues -- 0.51897 0.52040 0.52477 0.52572 0.53358 Alpha virt. eigenvalues -- 0.53435 0.53990 0.54029 0.54522 0.55011 Alpha virt. eigenvalues -- 0.55480 0.55929 0.56215 0.56557 0.56911 Alpha virt. eigenvalues -- 0.57604 0.57620 0.58395 0.58437 0.58745 Alpha virt. eigenvalues -- 0.58961 0.59350 0.60202 0.60399 0.60707 Alpha virt. eigenvalues -- 0.61174 0.61570 0.61932 0.62030 0.62183 Alpha virt. eigenvalues -- 0.62642 0.63166 0.63310 0.63881 0.64133 Alpha virt. eigenvalues -- 0.64502 0.64829 0.65050 0.65844 0.65912 Alpha virt. eigenvalues -- 0.66011 0.66417 0.66590 0.67178 0.67362 Alpha virt. eigenvalues -- 0.67885 0.68201 0.68300 0.68681 0.69164 Alpha virt. eigenvalues -- 0.69307 0.69553 0.69972 0.70327 0.70425 Alpha virt. eigenvalues -- 0.70710 0.70904 0.71690 0.71742 0.72249 Alpha virt. eigenvalues -- 0.72577 0.72994 0.73442 0.73642 0.74292 Alpha virt. eigenvalues -- 0.74371 0.75126 0.75472 0.75637 0.75942 Alpha virt. eigenvalues -- 0.76103 0.76514 0.76643 0.76952 0.77050 Alpha virt. eigenvalues -- 0.77414 0.77784 0.78285 0.78594 0.78694 Alpha virt. eigenvalues -- 0.78792 0.79154 0.79823 0.79960 0.80218 Alpha virt. eigenvalues -- 0.80489 0.81021 0.81350 0.82006 0.82077 Alpha virt. eigenvalues -- 0.82377 0.82712 0.83057 0.83407 0.83599 Alpha virt. eigenvalues -- 0.83851 0.84373 0.84573 0.84931 0.85384 Alpha virt. eigenvalues -- 0.85579 0.85945 0.86463 0.86523 0.86774 Alpha virt. eigenvalues -- 0.87398 0.87686 0.88213 0.88326 0.88852 Alpha virt. eigenvalues -- 0.89414 0.89888 0.89977 0.90447 0.90753 Alpha virt. eigenvalues -- 0.90789 0.91472 0.91650 0.91905 0.92021 Alpha virt. eigenvalues -- 0.92399 0.92627 0.92824 0.93061 0.93692 Alpha virt. eigenvalues -- 0.93879 0.94137 0.94660 0.94928 0.95574 Alpha virt. eigenvalues -- 0.95654 0.95913 0.96435 0.96913 0.97028 Alpha virt. eigenvalues -- 0.97391 0.98001 0.98144 0.98339 0.98830 Alpha virt. eigenvalues -- 0.99363 0.99726 1.00154 1.00317 1.00500 Alpha virt. eigenvalues -- 1.01014 1.01106 1.01830 1.02163 1.02412 Alpha virt. eigenvalues -- 1.02820 1.03208 1.03462 1.03786 1.04350 Alpha virt. eigenvalues -- 1.04800 1.05309 1.05603 1.05860 1.06168 Alpha virt. eigenvalues -- 1.07133 1.07644 1.07807 1.08181 1.08592 Alpha virt. eigenvalues -- 1.08916 1.09515 1.09693 1.09985 1.10689 Alpha virt. eigenvalues -- 1.11667 1.12114 1.12701 1.13018 1.13368 Alpha virt. eigenvalues -- 1.13855 1.14208 1.14510 1.15059 1.15305 Alpha virt. eigenvalues -- 1.15800 1.16817 1.17619 1.18323 1.18681 Alpha virt. eigenvalues -- 1.19183 1.19610 1.20071 1.20404 1.21174 Alpha virt. eigenvalues -- 1.21230 1.21738 1.22225 1.22637 1.23219 Alpha virt. eigenvalues -- 1.24051 1.24380 1.24576 1.25025 1.25511 Alpha virt. eigenvalues -- 1.26067 1.26738 1.27291 1.27936 1.28043 Alpha virt. eigenvalues -- 1.28872 1.29307 1.30047 1.30249 1.31188 Alpha virt. eigenvalues -- 1.31845 1.32346 1.32779 1.33559 1.33970 Alpha virt. eigenvalues -- 1.34440 1.35265 1.36471 1.36567 1.36944 Alpha virt. eigenvalues -- 1.37416 1.38201 1.38430 1.38891 1.39423 Alpha virt. eigenvalues -- 1.40046 1.41386 1.42040 1.42434 1.42678 Alpha virt. eigenvalues -- 1.43008 1.44015 1.44209 1.45069 1.45336 Alpha virt. eigenvalues -- 1.45507 1.46773 1.47115 1.47326 1.47441 Alpha virt. eigenvalues -- 1.48687 1.48914 1.49387 1.50259 1.50355 Alpha virt. eigenvalues -- 1.50808 1.51714 1.52071 1.52427 1.52506 Alpha virt. eigenvalues -- 1.53459 1.54510 1.54706 1.54909 1.55908 Alpha virt. eigenvalues -- 1.56479 1.56833 1.57979 1.58970 1.59568 Alpha virt. eigenvalues -- 1.60118 1.60332 1.61112 1.61162 1.62926 Alpha virt. eigenvalues -- 1.63344 1.63999 1.65020 1.66084 1.66814 Alpha virt. eigenvalues -- 1.67444 1.68068 1.69701 1.70161 1.70285 Alpha virt. eigenvalues -- 1.70905 1.71682 1.72286 1.73331 1.74430 Alpha virt. eigenvalues -- 1.74641 1.75515 1.75754 1.76443 1.76821 Alpha virt. eigenvalues -- 1.78150 1.79182 1.80179 1.80541 1.81579 Alpha virt. eigenvalues -- 1.81974 1.82288 1.82883 1.83948 1.84534 Alpha virt. eigenvalues -- 1.85777 1.86597 1.87299 1.88775 1.89561 Alpha virt. eigenvalues -- 1.90100 1.90606 1.91385 1.91472 1.92824 Alpha virt. eigenvalues -- 1.93202 1.93926 1.95380 1.96490 1.98180 Alpha virt. eigenvalues -- 1.99454 1.99768 2.00939 2.01938 2.02525 Alpha virt. eigenvalues -- 2.02606 2.03701 2.04360 2.04664 2.06696 Alpha virt. eigenvalues -- 2.07052 2.07403 2.07969 2.08445 2.09577 Alpha virt. eigenvalues -- 2.10853 2.11358 2.12581 2.13334 2.13744 Alpha virt. eigenvalues -- 2.14100 2.15327 2.17389 2.18017 2.18170 Alpha virt. eigenvalues -- 2.19165 2.19393 2.20549 2.21096 2.23373 Alpha virt. eigenvalues -- 2.23863 2.25689 2.26758 2.27316 2.29062 Alpha virt. eigenvalues -- 2.29522 2.31755 2.32082 2.32437 2.34091 Alpha virt. eigenvalues -- 2.34786 2.35699 2.37300 2.38052 2.39237 Alpha virt. eigenvalues -- 2.39972 2.40951 2.42536 2.42795 2.43386 Alpha virt. eigenvalues -- 2.44923 2.46744 2.47133 2.47398 2.48733 Alpha virt. eigenvalues -- 2.48882 2.50694 2.52576 2.53134 2.54274 Alpha virt. eigenvalues -- 2.54400 2.55982 2.56549 2.57453 2.58028 Alpha virt. eigenvalues -- 2.58726 2.60267 2.61152 2.62346 2.62951 Alpha virt. eigenvalues -- 2.65655 2.66464 2.67139 2.69169 2.70269 Alpha virt. eigenvalues -- 2.70441 2.71687 2.72335 2.75301 2.76152 Alpha virt. eigenvalues -- 2.79412 2.80593 2.83272 2.84446 2.86774 Alpha virt. eigenvalues -- 2.88480 2.89078 2.90304 2.90825 2.92711 Alpha virt. eigenvalues -- 2.93308 2.93820 2.94101 2.94930 2.95272 Alpha virt. eigenvalues -- 2.95586 2.96324 2.97812 2.98129 2.99508 Alpha virt. eigenvalues -- 2.99744 3.00020 3.00632 3.01814 3.02460 Alpha virt. eigenvalues -- 3.04375 3.05571 3.05661 3.07020 3.07318 Alpha virt. eigenvalues -- 3.08874 3.09828 3.10954 3.11698 3.12370 Alpha virt. eigenvalues -- 3.13355 3.14023 3.15281 3.15489 3.16410 Alpha virt. eigenvalues -- 3.17277 3.17834 3.18948 3.19683 3.20357 Alpha virt. eigenvalues -- 3.21218 3.23269 3.23511 3.24318 3.24626 Alpha virt. eigenvalues -- 3.25584 3.26630 3.28020 3.28486 3.29002 Alpha virt. eigenvalues -- 3.30516 3.30864 3.31284 3.32632 3.33461 Alpha virt. eigenvalues -- 3.34531 3.34835 3.35161 3.36212 3.36823 Alpha virt. eigenvalues -- 3.37428 3.38005 3.39336 3.39895 3.40586 Alpha virt. eigenvalues -- 3.40708 3.41475 3.41628 3.41948 3.42343 Alpha virt. eigenvalues -- 3.43100 3.43835 3.45331 3.45486 3.46464 Alpha virt. eigenvalues -- 3.46510 3.46916 3.47545 3.48320 3.49090 Alpha virt. eigenvalues -- 3.49463 3.49957 3.50503 3.51160 3.51663 Alpha virt. eigenvalues -- 3.51871 3.53087 3.53606 3.54771 3.55072 Alpha virt. eigenvalues -- 3.55648 3.56250 3.56708 3.57430 3.58616 Alpha virt. eigenvalues -- 3.59078 3.59463 3.59952 3.60277 3.60741 Alpha virt. eigenvalues -- 3.60945 3.61528 3.61929 3.62581 3.63282 Alpha virt. eigenvalues -- 3.63657 3.63790 3.64265 3.65055 3.65432 Alpha virt. eigenvalues -- 3.66125 3.66632 3.67239 3.68250 3.68574 Alpha virt. eigenvalues -- 3.69138 3.69655 3.70303 3.70716 3.71685 Alpha virt. eigenvalues -- 3.72424 3.72765 3.72922 3.73488 3.74210 Alpha virt. eigenvalues -- 3.74490 3.75926 3.76523 3.77340 3.77872 Alpha virt. eigenvalues -- 3.78526 3.78701 3.80563 3.81259 3.82000 Alpha virt. eigenvalues -- 3.82504 3.83700 3.84990 3.85858 3.86661 Alpha virt. eigenvalues -- 3.86964 3.88187 3.88636 3.89333 3.89684 Alpha virt. eigenvalues -- 3.90706 3.91070 3.92421 3.93077 3.94183 Alpha virt. eigenvalues -- 3.94335 3.96366 3.97566 3.98831 4.00327 Alpha virt. eigenvalues -- 4.01532 4.02998 4.03592 4.04210 4.05697 Alpha virt. eigenvalues -- 4.06739 4.06982 4.07471 4.08141 4.08652 Alpha virt. eigenvalues -- 4.09430 4.10034 4.11989 4.13622 4.14003 Alpha virt. eigenvalues -- 4.14265 4.14764 4.15587 4.17072 4.18053 Alpha virt. eigenvalues -- 4.18255 4.20857 4.21165 4.22341 4.23024 Alpha virt. eigenvalues -- 4.25573 4.26664 4.32720 4.33977 4.35028 Alpha virt. eigenvalues -- 4.36296 4.39783 4.43190 4.43892 4.50916 Alpha virt. eigenvalues -- 4.52821 4.53142 4.56100 4.56961 4.59668 Alpha virt. eigenvalues -- 4.67608 4.68692 4.71385 4.79939 4.80331 Alpha virt. eigenvalues -- 4.81112 4.81924 4.81995 4.88560 4.89920 Alpha virt. eigenvalues -- 4.90459 4.95020 4.98008 5.00835 5.03611 Alpha virt. eigenvalues -- 5.04066 5.05966 5.09123 5.09382 5.09723 Alpha virt. eigenvalues -- 5.11075 5.12950 5.14299 5.16042 5.16524 Alpha virt. eigenvalues -- 5.20141 5.21543 5.24742 5.27715 5.28717 Alpha virt. eigenvalues -- 5.32373 5.33808 5.37821 5.44074 5.45581 Alpha virt. eigenvalues -- 5.49184 5.52979 5.60549 5.62266 5.70985 Alpha virt. eigenvalues -- 5.78307 5.78921 5.94182 6.04555 6.50774 Alpha virt. eigenvalues -- 6.58557 6.65421 6.77037 6.91497 6.98305 Alpha virt. eigenvalues -- 6.99152 7.11228 7.15939 7.26137 7.48591 Alpha virt. eigenvalues -- 8.15215 8.16168 8.16707 8.19604 8.20297 Alpha virt. eigenvalues -- 8.24426 8.24613 8.25272 8.27515 8.28422 Alpha virt. eigenvalues -- 8.29600 8.30393 8.30512 8.32131 8.32618 Alpha virt. eigenvalues -- 8.35240 8.37655 8.38373 8.39703 8.40029 Alpha virt. eigenvalues -- 8.40474 8.41157 8.43048 8.43873 8.44434 Alpha virt. eigenvalues -- 8.45560 8.46263 8.47854 8.48728 8.50531 Alpha virt. eigenvalues -- 8.54666 8.54953 8.56306 8.57917 8.60970 Alpha virt. eigenvalues -- 8.62413 8.63707 8.64171 8.65931 8.67585 Alpha virt. eigenvalues -- 8.68756 8.69260 8.71051 8.72644 8.72929 Alpha virt. eigenvalues -- 8.75640 8.77935 8.79737 8.81929 8.84444 Alpha virt. eigenvalues -- 8.88482 8.90893 9.10192 9.16902 9.20698 Alpha virt. eigenvalues -- 9.22842 9.26505 9.29374 9.50928 9.58484 Alpha virt. eigenvalues -- 9.75249 9.79773 17.54037 17.93335 18.04263 Alpha virt. eigenvalues -- 23.79306 23.82671 23.94454 23.99822 24.06418 Alpha virt. eigenvalues -- 24.08677 24.10316 24.11035 24.11870 24.13993 Alpha virt. eigenvalues -- 24.15012 24.15433 24.16835 24.18749 24.21991 Alpha virt. eigenvalues -- 24.24128 24.25833 24.26768 24.27894 24.32276 Alpha virt. eigenvalues -- 24.33101 24.36747 35.71026 35.72386 35.82509 Alpha virt. eigenvalues -- 35.84253 35.96309 50.29132 67.00916 67.04957 Alpha virt. eigenvalues -- 189.68788 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 18.307238 -0.005657 0.000005 0.018588 -0.013160 -0.005666 2 F -0.005657 9.227777 0.000173 -0.003871 -0.002088 -0.001972 3 F 0.000005 0.000173 9.307875 0.002680 0.000585 0.000139 4 O 0.018588 -0.003871 0.002680 8.240816 0.053154 -0.053614 5 N -0.013160 -0.002088 0.000585 0.053154 6.694171 -0.124619 6 N -0.005666 -0.001972 0.000139 -0.053614 -0.124619 7.319965 7 N 0.000437 -0.000431 0.001173 -0.004523 0.032602 -0.017460 8 N -0.292955 -0.000322 -0.000019 0.023386 -0.003252 0.002144 9 N 0.000046 -0.000000 0.000000 0.000000 0.000000 -0.000000 10 C 0.003837 -0.002286 0.001241 0.013343 -0.025587 0.265800 11 C -0.012977 -0.005918 -0.013898 -0.027911 0.217720 -0.227875 12 C 0.239688 -0.053075 0.000645 -0.012247 -0.376320 -0.239085 13 C -0.049318 -0.096191 -0.027861 0.275665 -0.145228 0.059818 14 C 0.226868 -0.020954 0.004876 -0.083329 0.016508 -0.067236 15 C -0.172520 -0.028852 -0.003142 0.079608 -0.009702 0.006374 16 C -0.798029 0.024872 0.000216 0.006670 0.011244 -0.032926 17 C -2.646752 -0.002936 -0.000002 -0.052053 0.013015 0.015188 18 C 2.118332 0.005232 0.000006 -0.005904 0.009735 -0.016199 19 C -0.013265 -0.000000 -0.000000 -0.000254 -0.000177 0.000141 20 C 0.276079 -0.000086 -0.000001 0.001183 -0.002523 0.003311 21 C -0.206887 -0.000054 -0.000000 -0.001004 -0.000322 0.002503 22 C -0.020815 -0.000003 -0.000000 0.001489 -0.000873 0.000890 23 C -0.030045 -0.000001 0.000000 0.000186 -0.000815 0.000334 24 C -0.042324 0.000003 0.000001 -0.003352 0.001522 -0.001635 25 C 0.285329 0.000157 -0.000001 0.025350 -0.002303 -0.008177 26 C -0.093432 -0.006159 -0.065998 -0.082880 0.029238 0.183705 27 C 0.023441 0.013057 -0.038286 -0.094495 0.134047 0.080660 28 C 0.018437 -0.006565 0.300621 0.045353 0.040011 -0.013919 29 C -0.006464 0.068489 -0.197769 0.030437 0.019297 0.016443 30 C -0.026503 -0.005543 0.035505 -0.002746 0.036347 -0.017993 31 C -0.104285 0.162191 0.011703 -0.033159 0.091464 0.009085 32 H 0.000261 -0.000051 -0.000037 0.000847 0.023944 -0.056475 33 H -0.000075 0.002510 -0.001930 -0.003536 -0.080356 0.002359 34 H 0.014189 -0.001586 0.000481 0.039596 -0.077555 0.102666 35 H -0.162468 0.015581 0.000100 -0.013347 -0.005095 -0.007999 36 H -0.200469 -0.000046 -0.000000 -0.000097 -0.000792 0.000625 37 H 0.010856 0.000003 0.000000 -0.000283 0.000303 -0.000238 38 H 0.000636 -0.000000 -0.000000 0.000024 0.000001 0.000016 39 H 0.000082 0.000000 0.000000 -0.000279 -0.000058 0.000334 40 H 0.003632 0.000052 -0.000011 0.005964 0.003717 -0.006509 41 H -0.001392 -0.001145 -0.021726 -0.003759 0.006358 -0.010966 42 H 0.000015 -0.001282 -0.011377 -0.000284 0.000040 -0.000165 43 H 0.000870 -0.018322 -0.000922 0.000026 -0.000977 0.000122 44 H -0.001857 -0.000061 -0.000054 0.010069 0.019212 -0.009445 45 H -0.060681 -0.002445 0.000031 -0.020941 -0.067694 0.021687 46 H -0.002188 -0.001766 0.000582 -0.020109 -0.003354 0.002197 47 H 0.011174 0.000221 -0.000172 -0.001576 -0.000528 0.000148 48 H -0.000340 0.002589 -0.001403 0.009068 0.001442 -0.001154 7 8 9 10 11 12 1 S 0.000437 -0.292955 0.000046 0.003837 -0.012977 0.239688 2 F -0.000431 -0.000322 -0.000000 -0.002286 -0.005918 -0.053075 3 F 0.001173 -0.000019 0.000000 0.001241 -0.013898 0.000645 4 O -0.004523 0.023386 0.000000 0.013343 -0.027911 -0.012247 5 N 0.032602 -0.003252 0.000000 -0.025587 0.217720 -0.376320 6 N -0.017460 0.002144 -0.000000 0.265800 -0.227875 -0.239085 7 N 6.888296 -0.000097 0.000000 0.284507 0.176674 0.067130 8 N -0.000097 7.024677 0.000024 0.001733 0.005311 0.161164 9 N 0.000000 0.000024 6.983643 0.000000 0.000000 -0.000001 10 C 0.284507 0.001733 0.000000 5.278153 -0.318926 -0.033325 11 C 0.176674 0.005311 0.000000 -0.318926 6.639676 -1.189830 12 C 0.067130 0.161164 -0.000001 -0.033325 -1.189830 14.418333 13 C -0.000149 0.098872 -0.000011 -0.050421 0.328287 -2.401208 14 C 0.007471 -0.362435 0.000019 -0.020502 -0.056957 0.756234 15 C 0.001292 0.139773 -0.000000 0.002449 -0.010990 -0.323904 16 C 0.002994 0.440025 -0.000126 -0.013629 0.015951 0.328001 17 C -0.000507 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-0.000138 -0.001597 0.000075 34 H -0.000886 0.000130 0.001017 -0.033582 -0.032889 -0.000262 35 H -0.000292 -0.000002 0.000001 -0.003026 -0.000907 -0.000368 36 H -0.038880 0.002381 -0.000188 -0.000281 0.000090 0.000001 37 H 0.590351 -0.008296 0.001141 -0.003401 0.000008 -0.000000 38 H -0.008296 0.520347 -0.001628 0.001589 -0.000002 0.000000 39 H 0.001141 -0.001628 0.517784 -0.010301 -0.000016 -0.000000 40 H -0.003401 0.001589 -0.010301 0.609155 0.001442 0.000006 41 H 0.000008 -0.000002 -0.000016 0.001442 0.551662 0.002648 42 H -0.000000 0.000000 -0.000000 0.000006 0.002648 0.530627 43 H 0.000000 -0.000000 -0.000000 0.000003 -0.000036 0.013758 44 H 0.000342 -0.000017 0.000014 0.000554 0.000000 -0.000418 45 H 0.000582 -0.000164 -0.000186 -0.002468 -0.004354 -0.000180 46 H 0.000452 -0.000049 0.000301 -0.007477 -0.001127 -0.000095 47 H -0.000521 0.000045 -0.000052 0.001854 -0.000121 0.000131 48 H 0.000026 -0.000000 -0.000012 0.000481 -0.002050 -0.000552 43 44 45 46 47 48 1 S 0.000870 -0.001857 -0.060681 -0.002188 0.011174 -0.000340 2 F -0.018322 -0.000061 -0.002445 -0.001766 0.000221 0.002589 3 F -0.000922 -0.000054 0.000031 0.000582 -0.000172 -0.001403 4 O 0.000026 0.010069 -0.020941 -0.020109 -0.001576 0.009068 5 N -0.000977 0.019212 -0.067694 -0.003354 -0.000528 0.001442 6 N 0.000122 -0.009445 0.021687 0.002197 0.000148 -0.001154 7 N 0.000030 -0.006379 0.005239 -0.000062 0.000073 0.000268 8 N -0.000142 0.010363 -0.026071 -0.007583 0.002645 0.006693 9 N 0.000000 -0.000000 -0.000004 0.000001 0.000000 -0.000000 10 C -0.000269 -0.001797 -0.025231 -0.001573 0.000307 0.001283 11 C 0.001898 0.049664 0.007554 0.005036 -0.001045 -0.008548 12 C -0.001362 0.321659 0.208938 -0.015211 -0.036872 0.020178 13 C 0.010838 -0.139337 0.040561 -0.033258 -0.026756 0.030485 14 C -0.004101 0.026793 0.016168 0.029274 -0.083516 -0.158656 15 C 0.003165 -0.000849 -0.065516 0.289652 0.545159 0.474183 16 C -0.002587 0.011797 0.081692 0.012667 -0.002254 -0.072722 17 C -0.000106 -0.007342 0.026060 -0.013702 0.004401 -0.006569 18 C -0.000334 -0.007526 -0.035568 -0.004661 -0.015039 0.000508 19 C 0.000000 0.000091 0.001202 0.000131 -0.000099 0.000010 20 C -0.000014 -0.002811 0.009039 -0.002225 -0.001006 0.002813 21 C -0.000009 -0.002143 -0.002838 0.002638 -0.001792 0.000314 22 C -0.000000 -0.000512 -0.001815 0.000704 -0.000133 0.000106 23 C 0.000000 0.000122 0.004963 0.001190 -0.000703 -0.000018 24 C 0.000003 0.001590 0.002743 0.000109 0.000265 -0.001344 25 C 0.000016 0.004159 -0.008127 0.009394 -0.001553 -0.002179 26 C 0.039059 -0.049129 -0.003761 0.031263 0.012580 0.017535 27 C -0.003201 0.007020 0.011938 0.025458 -0.005384 0.012592 28 C -0.012480 -0.002092 0.006553 0.001131 -0.007625 -0.014129 29 C -0.044060 0.006002 -0.000124 -0.002181 0.002186 0.012876 30 C 0.284296 0.071205 -0.025663 -0.002218 0.005190 0.016780 31 C -0.010755 0.047098 -0.043687 -0.013431 0.011879 0.052330 32 H -0.000052 0.002008 -0.004205 -0.000154 0.000014 0.000056 33 H -0.000227 -0.030119 0.018925 0.000471 -0.000347 -0.001106 34 H -0.000022 -0.005788 0.033562 0.009714 0.002909 -0.000989 35 H -0.005232 -0.031098 0.037422 0.017467 -0.036702 -0.029070 36 H -0.000005 -0.000876 -0.002569 -0.000773 0.001600 -0.000446 37 H 0.000000 0.000342 0.000582 0.000452 -0.000521 0.000026 38 H -0.000000 -0.000017 -0.000164 -0.000049 0.000045 -0.000000 39 H -0.000000 0.000014 -0.000186 0.000301 -0.000052 -0.000012 40 H 0.000003 0.000554 -0.002468 -0.007477 0.001854 0.000481 41 H -0.000036 0.000000 -0.004354 -0.001127 -0.000121 -0.002050 42 H 0.013758 -0.000418 -0.000180 -0.000095 0.000131 -0.000552 43 H 0.546443 -0.001968 0.000386 0.000327 0.000128 -0.001390 44 H -0.001968 0.617693 -0.128560 -0.003104 0.001618 0.002490 45 H 0.000386 -0.128560 0.700551 0.007526 -0.006300 -0.004704 46 H 0.000327 -0.003104 0.007526 0.547386 -0.035680 -0.050856 47 H 0.000128 0.001618 -0.006300 -0.035680 0.470918 -0.000462 48 H -0.001390 0.002490 -0.004704 -0.050856 -0.000462 0.518997 Mulliken charges: 1 1 S -0.589518 2 F -0.253237 3 F -0.284032 4 O -0.357950 5 N 0.487701 6 N -0.175327 7 N -0.382125 8 N 0.058672 9 N -0.308195 10 C 0.177079 11 C 0.034391 12 C -0.848701 13 C -0.443567 14 C -0.293846 15 C -0.840212 16 C 0.936788 17 C 0.432173 18 C -0.396904 19 C -0.689727 20 C 0.616538 21 C -0.224863 22 C -0.306340 23 C 0.825265 24 C -0.496257 25 C 0.022533 26 C 0.215512 27 C -0.200311 28 C -0.016699 29 C -0.127051 30 C -0.237099 31 C 0.274270 32 H 0.111242 33 H 0.106197 34 H 0.417995 35 H 0.262909 36 H 0.152169 37 H 0.138592 38 H 0.187366 39 H 0.204934 40 H 0.101275 41 H 0.187844 42 H 0.197901 43 H 0.207203 44 H 0.221717 45 H 0.300534 46 H 0.227767 47 H 0.190795 48 H 0.174596 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.589518 2 F -0.253237 3 F -0.284032 4 O 0.060045 5 N 0.487701 6 N -0.175327 7 N -0.382125 8 N 0.058672 9 N -0.308195 10 C 0.288321 11 C 0.140588 12 C -0.326449 13 C -0.443567 14 C -0.030937 15 C -0.247053 16 C 0.936788 17 C 0.584342 18 C -0.396904 19 C -0.689727 20 C 0.616538 21 C -0.086270 22 C -0.118974 23 C 0.825265 24 C -0.291322 25 C 0.123808 26 C 0.215512 27 C -0.012467 28 C -0.016699 29 C 0.070850 30 C -0.029896 31 C 0.274270 Electronic spatial extent (au): = 99954.3971 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -11.6395 Y= 0.8337 Z= -2.9979 Tot= 12.0483 Quadrupole moment (field-independent basis, Debye-Ang): XX= -202.9260 YY= -195.7439 ZZ= -235.8653 XY= -95.8378 XZ= -86.3425 YZ= -4.2096 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.5857 YY= 15.7678 ZZ= -24.3536 XY= -95.8378 XZ= -86.3425 YZ= -4.2096 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -301.2193 YYY= -5128.8632 ZZZ= -3967.9679 XYY= -995.8491 XXY= -1695.9672 XXZ= -1213.3492 XZZ= -974.1925 YZZ= -1566.0421 YYZ= -1189.2146 XYZ= -538.6457 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4103.1379 YYYY= -94314.2120 ZZZZ= -60053.4445 XXXY= -2227.4946 XXXZ= -2787.1920 YYYX= -11659.7530 YYYZ= -27111.5037 ZZZX= -12223.6911 ZZZY= -24133.9293 XXYY= -16319.8639 XXZZ= -10911.0948 YYZZ= -21798.9290 XXYZ= -8431.1300 YYXZ= -4767.3605 ZZXY= -5288.5520 N-N= 3.126911899781D+03 E-N=-1.046057800352D+04 KE= 1.789527999600D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RM062X TD-FC\6-311++G(2d,3p)\C22 H17F2N5O1S1\JACOL\25-Feb-2024\0\\# M062X/6-311++G(2d,3p) TD=(NStates=1 0) nosymm scrf(cpcm, solvent=n-octanol)\\gaussian input\\0,1\S,0,-2.96 3136,7.944568,6.66203\F,0,-2.015801,10.801296,2.890781\F,0,2.345727,9. 537558,-0.061201\O,0,1.107301,8.410619,4.436691\N,0,1.135665,11.166825 ,5.059074\N,0,2.180019,10.89646,5.867479\N,0,2.709492,12.546065,4.4174 84\N,0,-0.482224,7.3558,6.490059\N,0,3.711471,4.228899,12.043218\C,0,3 .096614,11.747711,5.447579\C,0,1.470273,12.146267,4.19944\C,0,-0.08646 6,10.391515,5.136536\C,0,-0.045271,9.17213,4.180292\C,0,-1.329644,8.30 5977,4.364294\C,0,-1.301549,7.077276,3.445355\C,0,-1.462146,7.859049,5 .796981\C,0,-2.194866,7.254569,8.033985\C,0,-0.875721,7.013202,7.76893 6\C,0,2.937665,4.70188,11.323425\C,0,0.107754,6.425903,8.697055\C,0,-0 .142631,6.375321,10.07451\C,0,0.779773,5.807964,10.939362\C,0,1.975781 ,5.288832,10.429603\C,0,2.242295,5.341837,9.057283\C,0,1.310344,5.9082 73,8.200332\C,0,0.058543,9.665424,2.742076\C,0,1.172711,9.356778,1.962 733\C,0,1.261822,9.847911,0.669264\C,0,0.281014,10.64596,0.102857\C,0, -0.835392,10.960063,0.871443\C,0,-0.924254,10.467957,2.162709\H,0,4.07 5264,11.798949,5.903077\H,0,0.787112,12.529964,3.453949\H,0,0.980997,7 .981512,5.302111\H,0,-2.195648,8.925371,4.11702\H,0,-2.751494,7.049355 ,8.936264\H,0,-1.056511,6.797068,10.478912\H,0,0.584913,5.771895,12.00 512\H,0,3.171406,4.938558,8.670663\H,0,1.505993,5.947023,7.135035\H,0, 1.964449,8.74129,2.369782\H,0,0.393636,11.009107,-0.911516\H,0,-1.6358 49,11.580364,0.485829\H,0,-0.933733,11.037852,4.901437\H,0,-0.172719,1 0.050779,6.169873\H,0,-0.412664,6.478409,3.654111\H,0,-2.188559,6.4617 44,3.609462\H,0,-1.281117,7.38388,2.397167\\Version=ES64L-G16RevA.03\H F=-1795.3307541\RMSD=4.749e-09\PG=C01 [X(C22H17F2N5O1S1)]\\@ LOGIC IS A SYSTEMATIC METHOD OF COMING TO THE WRONG CONCLUSION WITH CONFIDENCE. Job cpu time: 2 days 6 hours 42 minutes 10.6 seconds. Elapsed time: 0 days 13 hours 41 minutes 47.0 seconds. File lengths (MBytes): RWF= 5058 Int= 0 D2E= 0 Chk= 387 Scr= 1 Normal termination of Gaussian 16 at Sun Feb 25 11:56:44 2024.