Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_M062X_opt_acetone_UV.com Output=Isavuconazole_GALJUC_2113413_M062X_opt_acetone_UV.log Initial command: /opt/g16/l1.exe "/tmp/Gau-12660.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= 12662. 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 23-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=acet one) ---------------------------------------------------------------------- 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=19,74=-55/1,2,3,8; 4//1; 5/5=2,38=5,53=19/2; 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 7.94646 6.66401 F -2.01278 10.80265 2.89007 F 2.34896 9.53183 -0.05857 O 1.10707 8.41062 4.44055 N 1.13468 11.16945 5.05803 N 2.18192 10.89983 5.86301 N 2.70424 12.55257 4.41424 N -0.48284 7.35593 6.49047 N 3.71243 4.22642 12.04054 C 3.0959 11.75338 5.44195 C 1.46479 12.15085 4.19922 C -0.08665 10.3925 5.13752 C -0.0451 9.1726 4.18197 C -1.33011 8.30739 4.36556 C -1.30308 7.0788 3.44643 C -1.46297 7.86029 5.7982 C -2.1948 7.2554 8.03522 C -0.87594 7.01313 7.76942 C 2.93804 4.69957 11.32138 C 0.10756 6.4249 8.69686 C -0.14293 6.37294 10.07432 C 0.77963 5.80505 10.93867 C 1.97583 5.28682 10.42824 C 2.24248 5.34095 9.05592 C 1.31031 5.90792 8.19959 C 0.0603 9.66476 2.7435 C 1.17448 9.35422 1.96487 C 1.26459 9.84409 0.67103 C 0.28493 10.6425 0.10325 C -0.83152 10.95839 0.87106 C -0.92144 10.46768 2.16282 H 4.07577 11.80565 5.8948 H 0.77854 12.53488 3.45675 H 0.97584 7.97702 5.30324 H -2.19558 8.92744 4.11826 H -2.75136 7.05063 8.93768 H -1.05703 6.79373 10.47916 H 0.58449 5.76794 12.00433 H 3.17156 4.93815 8.66874 H 1.50599 5.94739 7.13433 H 1.9652 8.73778 2.37242 H 0.39807 11.00459 -0.91145 H -1.63113 11.57907 0.48434 H -0.93458 11.03811 4.90302 H -0.17176 10.05225 6.17108 H -0.41487 6.47879 3.65504 H -2.1907 6.46423 3.61063 H -1.28264 7.38545 2.39826 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963144 7.946461 6.664009 2 9 0 -2.012778 10.802654 2.890073 3 9 0 2.348964 9.531828 -0.058567 4 8 0 1.107067 8.410624 4.440549 5 7 0 1.134681 11.169455 5.058027 6 7 0 2.181916 10.899829 5.863005 7 7 0 2.704236 12.552572 4.414243 8 7 0 -0.482836 7.355932 6.490468 9 7 0 3.712431 4.226421 12.040535 10 6 0 3.095902 11.753376 5.441946 11 6 0 1.464788 12.150848 4.199218 12 6 0 -0.086653 10.392499 5.137517 13 6 0 -0.045104 9.172600 4.181970 14 6 0 -1.330113 8.307390 4.365560 15 6 0 -1.303075 7.078796 3.446434 16 6 0 -1.462965 7.860289 5.798196 17 6 0 -2.194798 7.255401 8.035219 18 6 0 -0.875941 7.013130 7.769415 19 6 0 2.938039 4.699568 11.321380 20 6 0 0.107560 6.424902 8.696863 21 6 0 -0.142934 6.372937 10.074324 22 6 0 0.779631 5.805052 10.938665 23 6 0 1.975826 5.286824 10.428243 24 6 0 2.242479 5.340948 9.055924 25 6 0 1.310305 5.907917 8.199591 26 6 0 0.060297 9.664760 2.743495 27 6 0 1.174475 9.354223 1.964870 28 6 0 1.264590 9.844090 0.671030 29 6 0 0.284929 10.642504 0.103247 30 6 0 -0.831516 10.958389 0.871060 31 6 0 -0.921440 10.467678 2.162818 32 1 0 4.075771 11.805655 5.894800 33 1 0 0.778543 12.534876 3.456745 34 1 0 0.975837 7.977024 5.303242 35 1 0 -2.195577 8.927444 4.118264 36 1 0 -2.751355 7.050628 8.937675 37 1 0 -1.057027 6.793727 10.479164 38 1 0 0.584485 5.767942 12.004326 39 1 0 3.171564 4.938151 8.668736 40 1 0 1.505992 5.947388 7.134328 41 1 0 1.965199 8.737775 2.372424 42 1 0 0.398066 11.004589 -0.911451 43 1 0 -1.631129 11.579075 0.484344 44 1 0 -0.934578 11.038109 4.903023 45 1 0 -0.171758 10.052249 6.171081 46 1 0 -0.414874 6.478795 3.655036 47 1 0 -2.190700 6.464234 3.610632 48 1 0 -1.282641 7.385450 2.398264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827383 0.000000 3 F 8.713490 5.416112 0.000000 4 O 4.661099 4.226017 4.800151 0.000000 5 N 5.455185 3.839410 5.507798 2.827223 0.000000 6 N 5.986287 5.142298 6.079831 3.061833 1.348106 7 N 7.641787 5.256950 5.408987 4.439299 2.188829 8 N 2.555537 5.213776 7.459455 2.800417 4.383059 9 N 9.343930 12.639455 13.281365 9.058436 10.178700 10 C 7.259344 5.789174 5.979033 4.016497 2.082005 11 C 6.584728 3.952841 5.076393 3.765034 1.345234 12 C 4.072773 2.988175 5.802782 2.416311 1.449702 13 C 4.022299 2.863183 4.882905 1.405336 2.479274 14 C 2.842521 2.978160 5.882836 2.440518 3.840070 15 C 3.723098 3.831492 5.624925 2.927595 5.027263 16 C 1.734242 4.173366 7.185160 2.958232 4.271556 17 C 1.717014 6.252093 9.557053 5.015825 5.938764 18 C 2.539576 6.281789 8.832958 4.119060 5.354369 19 C 8.188857 11.525849 12.377437 8.029336 9.183743 20 C 3.984578 7.574916 9.556905 4.801907 6.066868 21 C 4.696787 8.644777 10.902460 6.119975 7.057062 22 C 6.071794 9.876913 11.717115 7.008690 7.967734 23 C 6.755483 10.156641 11.319562 6.809211 8.009500 24 C 6.293526 9.271201 10.032386 5.658070 7.154152 25 C 4.977554 7.949359 9.077925 4.520536 6.130583 26 C 5.240628 2.369373 3.620389 2.355542 2.962341 27 C 6.417444 3.621123 2.346330 2.650266 3.586680 28 C 7.575654 4.072363 1.343758 4.035952 4.584671 29 C 7.801424 3.615454 2.349473 4.946654 5.054661 30 C 6.868319 2.344365 3.607594 4.794837 4.630461 31 C 5.548496 1.353561 4.062746 3.678909 3.619718 32 H 8.064204 6.863295 6.602631 4.738595 3.123292 33 H 6.733522 3.333644 4.882821 4.252676 2.134318 34 H 4.167516 4.768584 5.749077 0.974407 3.205773 35 H 2.834132 2.249062 6.201939 3.358337 4.123152 36 H 2.452943 7.155186 10.634941 6.079568 6.864232 37 H 4.417860 8.635928 11.407969 6.615325 7.303376 38 H 6.771307 10.731435 12.759060 8.029171 8.816469 39 H 7.120639 9.729478 9.896684 5.847887 7.484334 40 H 4.918401 7.346363 8.080628 3.671937 5.631952 41 H 6.582738 4.511761 2.586023 2.262865 3.716893 42 H 8.833882 4.506055 2.588907 5.989594 6.017013 43 H 7.290981 2.556564 4.508560 5.760934 5.360603 44 H 4.095661 2.295631 6.137419 3.359445 2.079209 45 H 3.531169 3.836336 6.740430 2.706486 2.047882 46 H 4.207332 4.672710 5.545328 2.581724 5.135348 47 H 3.480916 4.401449 6.594066 3.918222 5.940725 48 H 4.619026 3.528776 4.881753 3.306450 5.218858 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478149 6.439969 0.000000 9 N 9.221645 11.335854 7.628719 0.000000 10 C 1.319547 1.359518 5.765785 10.028785 0.000000 11 C 2.201706 1.320549 5.659884 11.372541 2.088753 12 C 2.435184 3.602513 3.347861 10.005259 3.474668 13 C 3.281588 4.363145 2.970026 10.017025 4.256038 14 C 4.614914 5.856613 2.477576 10.049219 5.711658 15 C 5.708351 6.852548 3.164765 10.351324 6.721961 16 C 4.746384 6.426384 1.301641 8.885748 6.005523 17 C 6.095572 8.072919 2.308068 7.753234 7.412715 18 C 5.300124 7.400018 1.381213 6.860129 6.607767 19 C 8.295108 10.461017 6.488171 1.157901 9.184164 20 C 5.688469 7.914032 2.466488 5.385959 6.922233 21 C 6.605519 8.850468 3.731734 4.830875 7.803724 22 C 7.327038 9.581295 4.877039 3.508206 8.423870 23 C 7.238073 9.459909 5.082548 2.596100 8.242210 24 C 6.410894 8.588710 4.250773 3.508680 7.410020 25 C 5.580190 7.773245 2.869356 4.832234 6.705397 26 C 3.969635 4.256909 4.434579 11.373151 4.567149 27 C 4.312690 4.309180 5.217364 11.586829 4.640892 28 C 5.377051 4.839432 6.565842 12.915718 5.455338 29 C 6.069562 5.299631 7.224099 13.979011 6.134926 30 C 5.831271 5.253295 6.684087 13.810287 6.078620 31 C 4.848604 4.749866 5.348261 12.569620 5.342727 32 H 2.099576 2.151986 6.398105 9.764572 1.080719 33 H 3.230003 2.150676 6.133189 12.301202 3.149908 34 H 3.211036 4.971250 1.980653 8.182120 4.332984 35 H 5.108509 6.102239 3.321217 10.943791 6.143108 36 H 6.971880 8.971973 3.350852 7.706128 8.278066 37 H 6.975654 9.170314 4.068841 5.637080 8.198689 38 H 8.161120 10.398746 5.836396 3.487355 9.230247 39 H 6.662817 8.734902 4.893379 3.488284 7.540901 40 H 5.157500 7.243142 2.520712 5.648094 6.253117 41 H 4.111642 4.389519 4.986046 10.810990 4.449079 42 H 7.006165 6.006471 8.299222 14.989414 6.942957 43 H 6.628022 5.931879 7.431490 14.702405 6.852227 44 H 3.263927 3.971583 4.035156 10.905864 4.128779 45 H 2.520532 4.196360 2.732929 9.136612 3.755406 46 H 5.582471 6.869935 2.968781 9.613762 6.583297 47 H 6.623251 7.853283 3.464878 10.531763 7.699149 48 H 6.029796 6.830703 4.169735 11.309447 6.893070 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339166 1.550145 0.000000 14 C 4.755135 2.547507 1.559981 0.000000 15 C 5.826960 3.914086 2.550984 1.534590 0.000000 16 C 5.434829 2.956826 2.518864 1.506650 2.483361 17 C 7.216154 4.762598 4.810859 3.914174 4.677960 18 C 6.679930 4.355456 4.268883 3.669824 4.344528 19 C 10.412360 8.932994 8.937468 8.922832 9.255406 20 C 7.406574 5.333712 5.287477 4.936684 5.475808 21 C 8.395588 6.366483 6.524379 6.143410 6.765581 22 C 9.282172 7.446371 7.594307 7.342917 7.879950 23 C 9.283143 7.636329 7.628849 7.537186 7.918839 24 C 8.400425 6.804185 6.608330 6.600205 6.859843 25 C 7.416268 5.607073 5.351315 5.237277 5.549163 26 C 3.205052 2.506499 1.523989 2.531163 3.006679 27 C 3.591337 3.568494 2.536906 3.623828 3.675711 28 C 4.220109 4.698523 3.806954 4.769013 4.684295 29 C 4.521520 5.054152 4.348048 5.121370 5.137964 30 C 4.215638 4.367804 3.843125 4.414513 4.680402 31 C 3.560066 3.090527 2.553853 3.112223 3.643877 32 H 3.132314 4.460523 5.181542 6.618158 7.567673 33 H 1.081516 2.857156 3.536841 4.810822 5.839696 34 H 4.344968 2.644025 1.931055 2.511134 3.073758 35 H 4.878028 2.762756 2.165339 1.093001 2.159957 36 H 8.138862 5.719260 5.868841 4.950113 5.679088 37 H 8.631108 6.513523 6.807178 6.304118 7.042804 38 H 10.121074 8.306023 8.554375 8.274372 8.861080 39 H 8.655211 7.268796 6.957628 7.080550 7.202582 40 H 6.862906 5.126674 4.639430 4.612936 4.771950 41 H 3.903416 3.820203 2.739498 3.875165 3.819336 42 H 5.345161 6.099149 5.430978 6.173194 6.107118 43 H 4.869488 5.044342 4.688180 5.085113 5.397602 44 H 2.736875 1.091227 2.188882 2.811075 4.234808 45 H 3.312196 1.091452 2.178620 2.765181 4.188675 46 H 6.000121 4.197923 2.769652 2.164779 1.091978 47 H 6.785765 4.710590 3.502179 2.169735 1.092028 48 H 5.787989 4.239839 2.811941 2.173127 1.092298 16 17 18 19 20 16 C 0.000000 17 C 2.430173 0.000000 18 C 2.224406 1.367015 0.000000 19 C 7.737219 6.608869 5.702234 0.000000 20 C 3.595713 2.535420 1.474261 4.228058 0.000000 21 C 4.715927 3.024374 2.501950 3.721251 1.401016 22 C 5.973078 4.402356 3.774191 2.455054 2.421068 23 C 6.315484 5.195764 4.264044 1.438199 2.789860 24 C 5.539872 4.939271 3.765082 2.455089 2.421107 25 C 4.155656 3.758787 2.487211 3.722256 1.400410 26 C 3.861041 6.236410 5.759128 10.320593 6.778016 27 C 4.886954 7.253013 6.586172 10.598125 7.418825 28 C 6.137007 8.538147 7.936200 11.945564 8.800202 29 C 6.574823 8.974279 8.560964 12.969348 9.574438 30 C 5.854368 8.178987 7.946971 12.751140 9.092720 31 C 4.506407 6.813608 6.585583 11.491124 7.752201 32 H 6.800944 8.037801 7.141563 9.013250 7.249190 33 H 5.688454 7.594474 7.199036 11.309640 8.077180 34 H 2.491257 4.247042 3.231127 7.128109 3.831403 35 H 2.120781 4.258904 4.328619 9.803766 5.703571 36 H 3.488815 1.079868 2.209845 6.601419 2.936481 37 H 4.818070 2.735056 2.724641 4.588614 2.160762 38 H 6.861925 5.068605 4.649496 2.673398 3.405637 39 H 6.185285 5.879527 4.636444 2.673570 3.405780 40 H 3.776128 4.027201 2.685656 4.597741 2.150616 41 H 4.925262 7.181243 6.338295 9.865969 6.985609 42 H 7.639988 10.041029 9.639101 13.994531 10.647893 43 H 6.488041 8.719380 8.630783 13.625207 9.850584 44 H 3.343511 5.070275 4.941669 9.816800 6.063081 45 H 2.571176 3.923017 3.505252 8.052801 4.428910 46 H 2.756838 4.791372 4.174471 8.554560 5.069109 47 H 2.695182 4.494767 4.396061 9.427282 5.581513 48 H 3.437663 5.711760 5.399379 10.229863 6.521324 21 22 23 24 25 21 C 0.000000 22 C 1.385895 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791475 2.428998 1.399033 0.000000 25 C 2.417182 2.791903 2.407398 1.386978 0.000000 26 C 8.038561 9.087112 9.049361 7.956383 6.741318 27 C 8.739959 9.658236 9.424149 8.217667 7.125112 28 C 10.121856 11.044154 10.792485 9.567706 8.495574 29 C 10.855167 11.876530 11.753637 10.587206 9.434961 30 C 10.305367 11.424069 11.462442 10.392165 9.154345 31 C 8.942310 10.082124 10.176082 9.154707 7.887632 32 H 8.048622 8.503667 8.213223 7.426042 6.909644 33 H 9.089057 10.063283 10.127662 9.232904 8.166636 34 H 5.156352 6.042678 5.873907 4.757720 3.575180 35 H 6.798051 8.069638 8.394674 7.545845 6.169764 36 H 2.924910 4.245384 5.261087 5.279713 4.283414 37 H 1.084678 2.135868 3.386967 3.875941 3.403729 38 H 2.149434 1.084017 2.156697 3.409449 3.875876 39 H 3.875588 3.409610 2.155743 1.084140 2.150541 40 H 3.397591 3.875673 3.392192 2.145394 1.083807 41 H 8.328022 9.131644 8.763869 7.502299 6.510980 42 H 11.934493 12.946275 12.797297 11.611514 10.479472 43 H 11.013007 12.183757 12.307870 11.286764 10.016941 44 H 7.009485 8.170213 8.489746 7.732912 6.498133 45 H 5.364091 6.455516 6.741277 6.028865 4.846323 46 H 6.425917 7.411614 7.280973 6.125832 4.894397 47 H 6.780929 7.934573 8.076265 7.110981 5.798713 48 H 7.825983 8.926874 8.916412 7.805824 6.523946 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824421 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719011 2.393266 1.384746 32 H 5.535177 5.465472 6.248060 7.018938 7.073704 33 H 3.043381 3.535393 3.903432 3.882097 3.429777 34 H 3.199839 3.616747 5.002669 5.884053 5.639087 35 H 2.742734 4.022002 4.969549 5.021424 4.065678 36 H 7.287451 8.326986 9.605658 10.008382 9.166605 37 H 8.326573 9.166730 10.530627 11.147806 10.474298 38 H 10.060962 10.677087 12.063214 12.864166 12.365088 39 H 8.193247 8.272356 9.574345 10.688307 10.633516 40 H 5.931973 6.199978 7.550946 8.542319 8.354795 41 H 2.150732 1.082291 2.146981 3.405945 3.873866 42 H 3.907411 3.405839 2.145196 1.083290 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083596 44 H 2.745801 3.989526 4.916481 4.968053 4.034068 45 H 3.457216 4.471218 5.688320 6.113557 5.417250 46 H 3.347696 3.694696 4.801052 5.517373 5.290640 47 H 4.007778 4.731276 5.657183 5.990695 5.435997 48 H 2.667943 3.178257 3.939116 4.281680 3.911746 31 32 33 34 35 31 C 0.000000 32 H 6.378871 0.000000 33 H 2.972793 4.165044 0.000000 34 H 4.434555 4.961648 4.921635 0.000000 35 H 2.796340 7.125306 4.721924 3.516438 0.000000 36 H 7.805351 8.858838 8.519258 5.287653 5.201735 37 H 9.092739 8.513603 9.254430 5.685323 6.805152 38 H 11.009569 9.271967 10.903678 7.066663 8.938746 39 H 9.468649 7.461563 9.518489 5.038106 8.088724 40 H 7.144324 6.516094 7.579498 2.784486 5.628409 41 H 3.371822 5.125772 4.123334 3.185479 4.516192 42 H 3.388289 7.777678 4.644101 6.937029 6.028229 43 H 2.134511 7.867216 3.944013 6.556891 4.533776 44 H 2.798980 5.164915 2.695703 3.630441 2.580867 45 H 4.098875 4.603506 3.799227 2.525208 3.094364 46 H 4.288882 7.318324 6.175733 2.625900 3.062901 47 H 4.442381 8.544990 6.759643 3.896206 2.514979 48 H 3.112239 7.776667 5.646720 3.726873 2.483867 36 37 38 39 40 36 H 0.000000 37 H 2.304980 0.000000 38 H 4.709295 2.464329 0.000000 39 H 6.294113 4.960020 4.302057 0.000000 40 H 4.753336 4.298056 4.959663 2.479334 0.000000 41 H 8.258018 8.867492 10.173486 7.452248 5.538308 42 H 11.070589 12.230894 13.938239 11.673643 9.567515 43 H 9.655079 11.096196 13.091532 11.582401 9.261734 44 H 5.956434 7.008789 8.972776 8.261385 6.070465 45 H 4.828881 5.473687 7.276946 6.600764 4.537904 46 H 5.804516 6.861506 8.438879 6.353999 4.009687 47 H 5.388467 6.969255 8.867952 7.527763 5.133137 48 H 6.710672 8.105676 9.918615 8.071433 5.681091 41 42 43 44 45 41 H 0.000000 42 H 4.286979 0.000000 43 H 4.956955 2.529014 0.000000 44 H 4.483768 5.965331 4.505835 0.000000 45 H 4.552386 7.168955 6.066295 1.778141 0.000000 46 H 3.523185 6.480470 6.127432 4.755513 4.377118 47 H 4.896289 6.911278 6.020664 4.916142 4.848286 48 H 3.518226 5.184318 4.622881 4.442621 4.751844 46 47 48 46 H 0.000000 47 H 1.776441 0.000000 48 H 1.776096 1.772864 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): 0.2359449 0.0722541 0.0650681 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 3126.8999321804 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3325. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 3309 1985. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3325. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 1107 589. Error on total polarization charges = 0.02009 SCF Done: E(RM062X) = -1795.33223600 A.U. after 15 cycles NFock= 15 Conv=0.48D-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 0.12948895D+03 NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 20.4930, EpsInf= 1.8463) Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3325. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 3309 1985. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3325. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 1107 589. 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 22 New state 10 was old state 19 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 -1.8397 1.0772 -1.5202 6.8558 0.7626 2 -0.0306 -0.2031 0.6630 0.4818 0.0583 3 -0.1659 0.6249 -1.1015 1.6312 0.2111 4 -0.0869 -0.1070 0.1119 0.0315 0.0041 5 -0.0586 -0.0821 0.3028 0.1018 0.0142 6 -0.0478 -0.1017 -0.0120 0.0128 0.0018 7 0.9020 -0.4920 -0.1494 1.0780 0.1552 8 0.0717 -0.2247 1.0332 1.1230 0.1636 9 -0.6444 -0.0468 0.9059 1.2382 0.1836 10 0.1444 -0.1602 0.4643 0.2621 0.0395 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.3189 -0.1866 0.2633 0.2059 0.8226 2 0.0064 0.0387 -0.1249 0.0171 0.0629 3 0.0321 -0.1270 0.2247 0.0677 0.2324 4 0.0194 0.0211 -0.0221 0.0013 0.0045 5 0.0130 0.0186 -0.0653 0.0048 0.0153 6 0.0103 0.0220 0.0023 0.0006 0.0019 7 -0.2023 0.1117 0.0339 0.0545 0.1683 8 -0.0164 0.0495 -0.2357 0.0583 0.1778 9 0.1490 0.0112 -0.2096 0.0663 0.1986 10 -0.0331 0.0380 -0.1098 0.0146 0.0430 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 6.2066 5.1189 -3.7986 2 -2.2937 -0.4112 -0.2580 3 5.0027 1.1801 -0.2724 4 -0.9417 -0.9669 -0.7786 5 -0.4547 -0.0859 0.6353 6 -0.3002 -0.1881 0.2720 7 -1.6564 -4.2523 2.2126 8 -3.7911 0.1362 0.0748 9 -2.3829 2.9788 -2.0220 10 -2.1544 -0.7907 0.5083 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 -0.0229 -4.5646 8.8071 3.6141 5.7377 0.0416 2 -0.1771 1.1264 -3.4875 0.2146 -0.0637 -1.1411 3 0.9475 -3.9306 3.3976 0.1191 0.4640 2.4821 4 -0.6837 0.1761 -1.4348 0.9578 -0.3537 0.8621 5 0.1169 0.5375 -1.9451 0.3609 0.1033 -0.6979 6 0.0552 0.6991 0.3306 0.2096 0.1025 0.0806 7 -0.5480 2.6609 1.5118 -2.0945 -3.5110 2.1284 8 -0.3697 1.1938 -7.3765 0.0244 -0.6956 -1.8956 9 0.0568 0.7546 -6.1756 1.7856 2.0669 -2.9539 10 -0.0664 1.0112 -1.3795 -0.6196 -0.3287 -1.6636 <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 1 141.7484 87.4017 -125.6976 34.4842 89.65 2 -15.6195 71.9728 -50.1776 2.0586 89.70 3 -228.3712 277.2003 -232.9459 -61.3723 92.16 4 -30.4857 66.4007 -113.5921 -25.8924 112.42 5 -116.2418 -55.8420 5.9244 -55.3865 154.41 6 -8.8789 -3.5359 -9.6862 -7.3670 127.38 7 -128.9721 82.4095 -165.8463 -70.8030 93.14 8 28.8162 131.8154 5.5272 55.3863 86.79 9 94.9567 4.5669 224.8848 108.1361 84.73 10 -8.3649 3.9374 -41.1395 -15.1890 92.94 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 8074.6498 -3899.2670 -4083.5643 30.6061 2 -49.5555 -59.0515 120.9856 4.1262 3 586.7326 -521.4370 -212.1772 -48.9605 4 -57.8582 -73.1351 61.6084 -23.1283 5 -18.8388 -4.9846 -136.0222 -53.2819 6 -10.1459 -13.5316 2.3177 -7.1199 7 1056.5663 -1479.5775 233.7265 -63.0949 8 192.1127 21.6361 -54.6417 53.0357 9 -1085.8494 98.5904 1295.4011 102.7140 10 219.9495 -89.5653 -166.8947 -12.1702 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.5868 -0.2010 -0.4002 1.1880 0.7920 2 -0.0002 -0.0079 -0.0828 0.0908 0.0606 3 -0.0053 -0.0793 -0.2475 0.3322 0.2215 4 -0.0017 -0.0023 -0.0025 0.0064 0.0043 5 -0.0008 -0.0015 -0.0198 0.0221 0.0147 6 -0.0005 -0.0022 -0.0000 0.0028 0.0018 7 -0.1824 -0.0549 -0.0051 0.2424 0.1616 8 -0.0012 -0.0111 -0.2435 0.2558 0.1705 9 -0.0960 -0.0005 -0.1899 0.2864 0.1910 10 -0.0048 -0.0061 -0.0510 0.0618 0.0412 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 4.5400 eV 273.09 nm f=0.7626 =0.000 113 -> 114 0.69073 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-DFT) = -1795.16539267 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 4.9419 eV 250.89 nm f=0.0583 =0.000 109 -> 114 0.45700 113 -> 115 0.41816 113 -> 116 -0.17475 113 -> 117 0.11473 113 -> 119 0.14344 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 5.2813 eV 234.76 nm f=0.2111 =0.000 109 -> 114 0.21777 110 -> 124 0.13187 112 -> 115 0.18430 112 -> 116 0.36870 113 -> 115 -0.35884 113 -> 119 0.22931 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 5.3259 eV 232.80 nm f=0.0041 =0.000 109 -> 114 -0.19846 110 -> 124 0.15940 112 -> 115 0.20552 112 -> 116 0.38282 113 -> 115 0.29843 113 -> 116 -0.12792 113 -> 119 -0.23641 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 5.6773 eV 218.39 nm f=0.0142 =0.000 106 -> 114 -0.10420 106 -> 115 -0.20966 106 -> 119 0.13502 107 -> 114 0.15685 107 -> 115 0.26769 107 -> 119 -0.17864 113 -> 118 0.19170 113 -> 123 -0.16269 113 -> 125 0.16564 113 -> 130 -0.14954 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 5.7682 eV 214.95 nm f=0.0018 =0.000 106 -> 114 -0.10059 106 -> 115 -0.17676 106 -> 119 0.11978 107 -> 114 0.12655 107 -> 115 0.23414 107 -> 119 -0.15054 113 -> 117 -0.15752 113 -> 118 -0.23858 113 -> 123 0.20220 113 -> 125 -0.19666 113 -> 130 0.15250 113 -> 136 -0.10955 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 5.8766 eV 210.98 nm f=0.1552 =0.000 108 -> 114 0.25008 109 -> 114 -0.30102 110 -> 114 0.16359 112 -> 114 -0.13511 113 -> 115 0.12249 113 -> 117 0.34712 113 -> 119 0.31131 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 5.9463 eV 208.51 nm f=0.1636 =0.000 105 -> 115 0.11290 108 -> 114 0.39656 109 -> 114 0.12238 110 -> 114 0.19335 112 -> 114 -0.24496 113 -> 117 -0.30695 113 -> 119 -0.11926 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 6.0528 eV 204.84 nm f=0.1836 =0.000 109 -> 114 0.22698 112 -> 114 -0.13089 113 -> 116 0.29727 113 -> 117 0.27028 113 -> 118 0.14340 113 -> 119 -0.24539 113 -> 120 0.17953 113 -> 121 -0.10314 113 -> 122 0.10038 113 -> 130 0.13804 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 6.1576 eV 201.35 nm f=0.0395 =0.000 107 -> 114 -0.10087 110 -> 115 0.20651 110 -> 116 0.34194 112 -> 114 0.11585 112 -> 115 -0.10772 112 -> 119 0.13148 112 -> 121 -0.20552 112 -> 123 0.12150 112 -> 124 -0.33651 113 -> 116 0.10902 113 -> 121 0.10408 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.95053 -25.27321 -25.26567 -19.63411 -14.84715 Alpha occ. eigenvalues -- -14.78577 -14.77411 -14.76671 -14.75184 -10.64561 Alpha occ. eigenvalues -- -10.64236 -10.63610 -10.63114 -10.61654 -10.60218 Alpha occ. eigenvalues -- -10.59875 -10.59868 -10.59774 -10.59483 -10.58910 Alpha occ. eigenvalues -- -10.58478 -10.58108 -10.57767 -10.57558 -10.57514 Alpha occ. eigenvalues -- -10.57033 -10.56807 -10.56787 -10.56581 -10.56531 Alpha occ. eigenvalues -- -10.53822 -8.31519 -6.23574 -6.23365 -6.23178 Alpha occ. eigenvalues -- -1.39123 -1.38551 -1.21205 -1.17296 -1.10153 Alpha occ. eigenvalues -- -1.03530 -1.02417 -0.99659 -0.99513 -0.95981 Alpha occ. eigenvalues -- -0.93639 -0.91486 -0.90879 -0.88453 -0.87304 Alpha occ. eigenvalues -- -0.86809 -0.84682 -0.83208 -0.77492 -0.75559 Alpha occ. eigenvalues -- -0.73938 -0.73637 -0.72273 -0.72133 -0.70391 Alpha occ. eigenvalues -- -0.68940 -0.68015 -0.65252 -0.64835 -0.64110 Alpha occ. eigenvalues -- -0.63328 -0.62592 -0.61401 -0.60494 -0.59137 Alpha occ. eigenvalues -- -0.58732 -0.57969 -0.57781 -0.56162 -0.55288 Alpha occ. eigenvalues -- -0.54835 -0.54074 -0.53930 -0.53085 -0.52394 Alpha occ. eigenvalues -- -0.51652 -0.51380 -0.51135 -0.50470 -0.49985 Alpha occ. eigenvalues -- -0.49433 -0.48642 -0.48303 -0.48148 -0.47553 Alpha occ. eigenvalues -- -0.46254 -0.46057 -0.45164 -0.44655 -0.44253 Alpha occ. eigenvalues -- -0.43866 -0.43242 -0.43009 -0.42277 -0.41782 Alpha occ. eigenvalues -- -0.41614 -0.41185 -0.38352 -0.36705 -0.36360 Alpha occ. eigenvalues -- -0.36262 -0.35891 -0.35140 -0.33514 -0.33117 Alpha occ. eigenvalues -- -0.32782 -0.31029 -0.28999 Alpha virt. eigenvalues -- -0.04777 -0.01530 -0.00871 -0.00715 -0.00021 Alpha virt. eigenvalues -- 0.00256 0.00384 0.00697 0.01077 0.01196 Alpha virt. eigenvalues -- 0.01349 0.01952 0.02340 0.02587 0.02631 Alpha virt. eigenvalues -- 0.02854 0.03285 0.03364 0.03862 0.04089 Alpha virt. eigenvalues -- 0.04509 0.04659 0.04970 0.05265 0.05549 Alpha virt. eigenvalues -- 0.05631 0.05735 0.05897 0.06247 0.06725 Alpha virt. eigenvalues -- 0.06971 0.07463 0.07652 0.07991 0.08122 Alpha virt. eigenvalues -- 0.08257 0.08644 0.09087 0.09293 0.09688 Alpha virt. eigenvalues -- 0.10053 0.10406 0.10603 0.10738 0.10917 Alpha virt. eigenvalues -- 0.11182 0.11499 0.11656 0.11861 0.12189 Alpha virt. eigenvalues -- 0.12427 0.12572 0.12648 0.12802 0.13080 Alpha virt. eigenvalues -- 0.13115 0.13262 0.13551 0.13711 0.13940 Alpha virt. eigenvalues -- 0.13980 0.14247 0.14276 0.14618 0.14916 Alpha virt. eigenvalues -- 0.15077 0.15185 0.15319 0.15481 0.15877 Alpha virt. eigenvalues -- 0.16082 0.16242 0.16559 0.16891 0.16933 Alpha virt. eigenvalues -- 0.16958 0.17368 0.17426 0.17768 0.18088 Alpha virt. eigenvalues -- 0.18275 0.18463 0.18615 0.18958 0.19100 Alpha virt. eigenvalues -- 0.19170 0.19478 0.19613 0.19821 0.20114 Alpha virt. eigenvalues -- 0.20425 0.20600 0.20804 0.21353 0.21443 Alpha virt. eigenvalues -- 0.21657 0.21728 0.21910 0.22373 0.22509 Alpha virt. eigenvalues -- 0.22665 0.22761 0.23261 0.23594 0.23714 Alpha virt. eigenvalues -- 0.24161 0.24239 0.24409 0.24690 0.25163 Alpha virt. eigenvalues -- 0.25345 0.25598 0.25729 0.26009 0.26337 Alpha virt. eigenvalues -- 0.26414 0.26633 0.26770 0.26933 0.27112 Alpha virt. eigenvalues -- 0.27196 0.27521 0.27912 0.28017 0.28291 Alpha virt. eigenvalues -- 0.28324 0.28450 0.28595 0.28904 0.29334 Alpha virt. eigenvalues -- 0.29540 0.29559 0.29753 0.29938 0.30208 Alpha virt. eigenvalues -- 0.30660 0.30690 0.30841 0.30910 0.31234 Alpha virt. eigenvalues -- 0.31416 0.31771 0.32238 0.32349 0.32538 Alpha virt. eigenvalues -- 0.32673 0.33337 0.33507 0.33747 0.33915 Alpha virt. eigenvalues -- 0.34536 0.34669 0.34931 0.35042 0.35403 Alpha virt. eigenvalues -- 0.35592 0.35977 0.36073 0.36605 0.36844 Alpha virt. eigenvalues -- 0.36992 0.37358 0.37660 0.38160 0.38238 Alpha virt. eigenvalues -- 0.38741 0.39254 0.39566 0.39717 0.40165 Alpha virt. eigenvalues -- 0.40472 0.40645 0.40987 0.41845 0.41973 Alpha virt. eigenvalues -- 0.42226 0.42616 0.42777 0.43283 0.43398 Alpha virt. eigenvalues -- 0.43863 0.44061 0.44197 0.44630 0.44824 Alpha virt. eigenvalues -- 0.45097 0.45443 0.46149 0.46812 0.47078 Alpha virt. eigenvalues -- 0.47210 0.47286 0.47863 0.48164 0.48655 Alpha virt. eigenvalues -- 0.48729 0.49241 0.49495 0.49639 0.49996 Alpha virt. eigenvalues -- 0.50319 0.50422 0.51101 0.51332 0.51683 Alpha virt. eigenvalues -- 0.51931 0.52075 0.52501 0.52621 0.53400 Alpha virt. eigenvalues -- 0.53463 0.54006 0.54094 0.54569 0.55065 Alpha virt. eigenvalues -- 0.55525 0.55963 0.56254 0.56593 0.56940 Alpha virt. eigenvalues -- 0.57651 0.57667 0.58418 0.58492 0.58763 Alpha virt. eigenvalues -- 0.58988 0.59400 0.60228 0.60440 0.60733 Alpha virt. eigenvalues -- 0.61197 0.61617 0.61958 0.62068 0.62221 Alpha virt. eigenvalues -- 0.62699 0.63231 0.63337 0.63913 0.64174 Alpha virt. eigenvalues -- 0.64536 0.64865 0.65095 0.65870 0.65942 Alpha virt. eigenvalues -- 0.66029 0.66460 0.66610 0.67228 0.67406 Alpha virt. eigenvalues -- 0.67904 0.68228 0.68357 0.68724 0.69218 Alpha virt. eigenvalues -- 0.69361 0.69594 0.70028 0.70340 0.70444 Alpha virt. eigenvalues -- 0.70762 0.70941 0.71743 0.71784 0.72294 Alpha virt. eigenvalues -- 0.72599 0.73022 0.73488 0.73673 0.74326 Alpha virt. eigenvalues -- 0.74382 0.75151 0.75512 0.75666 0.75973 Alpha virt. eigenvalues -- 0.76141 0.76543 0.76666 0.76984 0.77083 Alpha virt. eigenvalues -- 0.77460 0.77805 0.78328 0.78613 0.78727 Alpha virt. eigenvalues -- 0.78830 0.79206 0.79866 0.79979 0.80252 Alpha virt. eigenvalues -- 0.80537 0.81064 0.81365 0.82029 0.82108 Alpha virt. eigenvalues -- 0.82427 0.82757 0.83119 0.83433 0.83631 Alpha virt. eigenvalues -- 0.83935 0.84417 0.84628 0.84955 0.85450 Alpha virt. eigenvalues -- 0.85643 0.85957 0.86478 0.86542 0.86811 Alpha virt. eigenvalues -- 0.87448 0.87735 0.88262 0.88343 0.88890 Alpha virt. eigenvalues -- 0.89437 0.89902 0.89964 0.90444 0.90798 Alpha virt. eigenvalues -- 0.90823 0.91465 0.91635 0.91929 0.92054 Alpha virt. eigenvalues -- 0.92447 0.92597 0.92796 0.93043 0.93708 Alpha virt. eigenvalues -- 0.93905 0.94172 0.94700 0.94968 0.95606 Alpha virt. eigenvalues -- 0.95707 0.95937 0.96445 0.96885 0.97100 Alpha virt. eigenvalues -- 0.97426 0.98032 0.98163 0.98404 0.98876 Alpha virt. eigenvalues -- 0.99399 0.99771 1.00193 1.00354 1.00533 Alpha virt. eigenvalues -- 1.01059 1.01144 1.01877 1.02227 1.02471 Alpha virt. eigenvalues -- 1.02866 1.03230 1.03527 1.03850 1.04417 Alpha virt. eigenvalues -- 1.04834 1.05355 1.05643 1.05898 1.06170 Alpha virt. eigenvalues -- 1.07170 1.07670 1.07827 1.08218 1.08636 Alpha virt. eigenvalues -- 1.08957 1.09552 1.09746 1.10054 1.10728 Alpha virt. eigenvalues -- 1.11713 1.12160 1.12731 1.13009 1.13395 Alpha virt. eigenvalues -- 1.13898 1.14226 1.14535 1.15038 1.15320 Alpha virt. eigenvalues -- 1.15830 1.16829 1.17666 1.18359 1.18751 Alpha virt. eigenvalues -- 1.19247 1.19611 1.20098 1.20453 1.21194 Alpha virt. eigenvalues -- 1.21265 1.21771 1.22290 1.22690 1.23245 Alpha virt. eigenvalues -- 1.24056 1.24414 1.24590 1.25052 1.25558 Alpha virt. eigenvalues -- 1.26092 1.26777 1.27299 1.27952 1.28076 Alpha virt. eigenvalues -- 1.28930 1.29345 1.30099 1.30300 1.31240 Alpha virt. eigenvalues -- 1.31882 1.32373 1.32838 1.33591 1.34000 Alpha virt. eigenvalues -- 1.34505 1.35284 1.36535 1.36591 1.36980 Alpha virt. eigenvalues -- 1.37418 1.38260 1.38456 1.38905 1.39459 Alpha virt. eigenvalues -- 1.40060 1.41419 1.42110 1.42461 1.42710 Alpha virt. eigenvalues -- 1.43039 1.44055 1.44255 1.45077 1.45333 Alpha virt. eigenvalues -- 1.45510 1.46781 1.47120 1.47328 1.47469 Alpha virt. eigenvalues -- 1.48718 1.48924 1.49390 1.50268 1.50352 Alpha virt. eigenvalues -- 1.50810 1.51769 1.52085 1.52454 1.52517 Alpha virt. eigenvalues -- 1.53497 1.54532 1.54725 1.54964 1.55934 Alpha virt. eigenvalues -- 1.56514 1.56827 1.58018 1.58970 1.59576 Alpha virt. eigenvalues -- 1.60147 1.60374 1.61122 1.61214 1.62981 Alpha virt. eigenvalues -- 1.63350 1.64062 1.65063 1.66066 1.66818 Alpha virt. eigenvalues -- 1.67509 1.68095 1.69753 1.70226 1.70336 Alpha virt. eigenvalues -- 1.70944 1.71695 1.72307 1.73343 1.74460 Alpha virt. eigenvalues -- 1.74661 1.75516 1.75802 1.76478 1.76857 Alpha virt. eigenvalues -- 1.78202 1.79253 1.80173 1.80495 1.81607 Alpha virt. eigenvalues -- 1.81997 1.82313 1.82888 1.83964 1.84545 Alpha virt. eigenvalues -- 1.85818 1.86645 1.87303 1.88807 1.89611 Alpha virt. eigenvalues -- 1.90102 1.90652 1.91431 1.91515 1.92858 Alpha virt. eigenvalues -- 1.93221 1.93980 1.95418 1.96546 1.98178 Alpha virt. eigenvalues -- 1.99504 1.99781 2.00878 2.01928 2.02508 Alpha virt. eigenvalues -- 2.02625 2.03731 2.04302 2.04678 2.06723 Alpha virt. eigenvalues -- 2.06980 2.07304 2.07972 2.08468 2.09591 Alpha virt. eigenvalues -- 2.10907 2.11376 2.12627 2.13314 2.13756 Alpha virt. eigenvalues -- 2.14112 2.15289 2.17418 2.18070 2.18219 Alpha virt. eigenvalues -- 2.19188 2.19415 2.20565 2.21174 2.23415 Alpha virt. eigenvalues -- 2.23874 2.25737 2.26840 2.27383 2.29111 Alpha virt. eigenvalues -- 2.29527 2.31792 2.32068 2.32489 2.34131 Alpha virt. eigenvalues -- 2.34829 2.35763 2.37397 2.38140 2.39286 Alpha virt. eigenvalues -- 2.40068 2.41024 2.42611 2.42926 2.43459 Alpha virt. eigenvalues -- 2.44972 2.46822 2.47242 2.47471 2.48786 Alpha virt. eigenvalues -- 2.48925 2.50633 2.52636 2.53191 2.54343 Alpha virt. eigenvalues -- 2.54423 2.56035 2.56608 2.57509 2.58072 Alpha virt. eigenvalues -- 2.58766 2.60289 2.61250 2.62374 2.63046 Alpha virt. eigenvalues -- 2.65712 2.66516 2.67213 2.69238 2.70316 Alpha virt. eigenvalues -- 2.70495 2.71747 2.72378 2.75340 2.76287 Alpha virt. eigenvalues -- 2.79498 2.80675 2.83304 2.84526 2.86845 Alpha virt. eigenvalues -- 2.88424 2.89108 2.90316 2.90875 2.92765 Alpha virt. eigenvalues -- 2.93332 2.93846 2.94131 2.94942 2.95308 Alpha virt. eigenvalues -- 2.95613 2.96379 2.97790 2.98181 2.99547 Alpha virt. eigenvalues -- 2.99804 3.00030 3.00626 3.01875 3.02462 Alpha virt. eigenvalues -- 3.04346 3.05642 3.05722 3.07019 3.07361 Alpha virt. eigenvalues -- 3.08923 3.09891 3.11004 3.11753 3.12425 Alpha virt. eigenvalues -- 3.13387 3.14034 3.15364 3.15549 3.16482 Alpha virt. eigenvalues -- 3.17309 3.17891 3.19002 3.19716 3.20401 Alpha virt. eigenvalues -- 3.21250 3.23295 3.23574 3.24345 3.24664 Alpha virt. eigenvalues -- 3.25620 3.26717 3.28059 3.28553 3.29058 Alpha virt. eigenvalues -- 3.30554 3.30856 3.31332 3.32680 3.33479 Alpha virt. eigenvalues -- 3.34559 3.34817 3.35151 3.36243 3.36873 Alpha virt. eigenvalues -- 3.37441 3.38061 3.39398 3.39891 3.40570 Alpha virt. eigenvalues -- 3.40749 3.41509 3.41646 3.41951 3.42370 Alpha virt. eigenvalues -- 3.43131 3.43903 3.45332 3.45512 3.46471 Alpha virt. eigenvalues -- 3.46542 3.46917 3.47580 3.48343 3.49140 Alpha virt. eigenvalues -- 3.49520 3.50009 3.50519 3.51202 3.51709 Alpha virt. eigenvalues -- 3.51877 3.53139 3.53617 3.54812 3.55104 Alpha virt. eigenvalues -- 3.55697 3.56284 3.56742 3.57509 3.58652 Alpha virt. eigenvalues -- 3.59131 3.59506 3.59973 3.60309 3.60800 Alpha virt. eigenvalues -- 3.60995 3.61577 3.61960 3.62614 3.63324 Alpha virt. eigenvalues -- 3.63693 3.63830 3.64317 3.65095 3.65474 Alpha virt. eigenvalues -- 3.66143 3.66675 3.67293 3.68283 3.68605 Alpha virt. eigenvalues -- 3.69188 3.69698 3.70342 3.70758 3.71751 Alpha virt. eigenvalues -- 3.72466 3.72821 3.72970 3.73553 3.74277 Alpha virt. eigenvalues -- 3.74548 3.75971 3.76561 3.77386 3.77924 Alpha virt. eigenvalues -- 3.78581 3.78771 3.80551 3.81324 3.82037 Alpha virt. eigenvalues -- 3.82574 3.83743 3.85029 3.85900 3.86672 Alpha virt. eigenvalues -- 3.86995 3.88235 3.88694 3.89374 3.89724 Alpha virt. eigenvalues -- 3.90758 3.91102 3.92446 3.93066 3.94191 Alpha virt. eigenvalues -- 3.94357 3.96407 3.97604 3.98832 4.00305 Alpha virt. eigenvalues -- 4.01575 4.03009 4.03617 4.04232 4.05745 Alpha virt. eigenvalues -- 4.06782 4.07004 4.07528 4.08171 4.08609 Alpha virt. eigenvalues -- 4.09457 4.10069 4.12048 4.13656 4.14032 Alpha virt. eigenvalues -- 4.14189 4.14802 4.15600 4.17136 4.18101 Alpha virt. eigenvalues -- 4.18304 4.20908 4.21201 4.22398 4.23080 Alpha virt. eigenvalues -- 4.25612 4.26715 4.32692 4.34005 4.34989 Alpha virt. eigenvalues -- 4.36319 4.39854 4.43237 4.43932 4.50951 Alpha virt. eigenvalues -- 4.52868 4.53184 4.56146 4.56982 4.59715 Alpha virt. eigenvalues -- 4.67652 4.68719 4.71292 4.79872 4.80228 Alpha virt. eigenvalues -- 4.81124 4.81882 4.81968 4.88649 4.89889 Alpha virt. eigenvalues -- 4.90494 4.94917 4.97950 5.00723 5.03645 Alpha virt. eigenvalues -- 5.03994 5.06051 5.09063 5.09294 5.09611 Alpha virt. eigenvalues -- 5.10988 5.12902 5.14324 5.15991 5.16417 Alpha virt. eigenvalues -- 5.20193 5.21520 5.24667 5.27747 5.28741 Alpha virt. eigenvalues -- 5.32341 5.33898 5.37730 5.44003 5.45522 Alpha virt. eigenvalues -- 5.49252 5.52877 5.60445 5.62327 5.70883 Alpha virt. eigenvalues -- 5.78352 5.78886 5.94127 6.04548 6.50755 Alpha virt. eigenvalues -- 6.58676 6.65410 6.77105 6.91430 6.98414 Alpha virt. eigenvalues -- 6.99107 7.11217 7.15952 7.26222 7.48665 Alpha virt. eigenvalues -- 8.15313 8.16272 8.16767 8.19765 8.20242 Alpha virt. eigenvalues -- 8.24468 8.24687 8.25359 8.27531 8.28555 Alpha virt. eigenvalues -- 8.29713 8.30467 8.30597 8.32200 8.32671 Alpha virt. eigenvalues -- 8.35341 8.37770 8.38434 8.39718 8.40094 Alpha virt. eigenvalues -- 8.40550 8.41233 8.43101 8.43934 8.44515 Alpha virt. eigenvalues -- 8.45672 8.46383 8.47927 8.48789 8.50591 Alpha virt. eigenvalues -- 8.54757 8.55027 8.56415 8.57968 8.61051 Alpha virt. eigenvalues -- 8.62484 8.63774 8.64202 8.66000 8.67636 Alpha virt. eigenvalues -- 8.68842 8.69394 8.71026 8.72703 8.72969 Alpha virt. eigenvalues -- 8.75705 8.78029 8.79774 8.82015 8.84496 Alpha virt. eigenvalues -- 8.88487 8.90969 9.10167 9.16916 9.20767 Alpha virt. eigenvalues -- 9.22887 9.26523 9.29402 9.50935 9.58517 Alpha virt. eigenvalues -- 9.75241 9.79822 17.54143 17.93459 18.04387 Alpha virt. eigenvalues -- 23.79365 23.82730 23.94560 23.99848 24.06473 Alpha virt. eigenvalues -- 24.08739 24.10349 24.10970 24.11900 24.14017 Alpha virt. eigenvalues -- 24.15072 24.15461 24.16857 24.18772 24.22056 Alpha virt. eigenvalues -- 24.24161 24.25834 24.26812 24.27918 24.32221 Alpha virt. eigenvalues -- 24.33123 24.36803 35.70929 35.72293 35.82433 Alpha virt. eigenvalues -- 35.84340 35.96229 50.29158 67.00890 67.05031 Alpha virt. eigenvalues -- 189.68920 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 18.297722 -0.005689 0.000005 0.018506 -0.013234 -0.005678 2 F -0.005689 9.227419 0.000174 -0.003874 -0.002165 -0.002041 3 F 0.000005 0.000174 9.310342 0.002678 0.000584 0.000140 4 O 0.018506 -0.003874 0.002678 8.251857 0.053127 -0.054802 5 N -0.013234 -0.002165 0.000584 0.053127 6.692948 -0.127576 6 N -0.005678 -0.002041 0.000140 -0.054802 -0.127576 7.331403 7 N 0.000425 -0.000419 0.001172 -0.004576 0.029567 -0.016436 8 N -0.291093 -0.000312 -0.000019 0.025712 -0.002958 0.001582 9 N 0.000046 -0.000000 0.000000 0.000000 0.000000 -0.000000 10 C 0.003730 -0.002261 0.001237 0.013502 -0.025861 0.267908 11 C -0.012598 -0.006171 -0.013887 -0.027471 0.224969 -0.233372 12 C 0.240376 -0.051995 0.000731 -0.014743 -0.380232 -0.236570 13 C -0.048555 -0.096498 -0.028022 0.270133 -0.148593 0.058812 14 C 0.223239 -0.020842 0.004829 -0.081756 0.016482 -0.071541 15 C -0.173730 -0.028861 -0.003168 0.079554 -0.010081 0.006045 16 C -0.797483 0.025136 0.000211 0.009813 0.010616 -0.033545 17 C -2.637281 -0.002910 -0.000002 -0.051975 0.012821 0.015700 18 C 2.115342 0.005239 0.000006 -0.006556 0.010138 -0.017537 19 C -0.013175 -0.000000 -0.000000 -0.000252 -0.000177 0.000150 20 C 0.275782 -0.000087 -0.000001 0.001151 -0.002382 0.003049 21 C -0.206865 -0.000053 -0.000000 -0.000971 -0.000299 0.002487 22 C -0.020913 -0.000003 -0.000000 0.001503 -0.000867 0.000882 23 C -0.029843 -0.000001 0.000000 0.000192 -0.000815 0.000369 24 C -0.042229 0.000003 0.000001 -0.003347 0.001427 -0.001472 25 C 0.285179 0.000155 -0.000001 0.025688 -0.002198 -0.008215 26 C -0.093669 -0.007172 -0.065345 -0.083192 0.027469 0.189225 27 C 0.023384 0.013255 -0.038197 -0.094901 0.135578 0.081193 28 C 0.018350 -0.006446 0.298435 0.045084 0.039218 -0.014356 29 C -0.006404 0.068202 -0.197176 0.030460 0.019746 0.016751 30 C -0.026244 -0.005295 0.035391 -0.003323 0.036980 -0.017710 31 C -0.103902 0.162760 0.011646 -0.034059 0.092911 0.010431 32 H 0.000256 -0.000050 -0.000038 0.000826 0.023645 -0.055822 33 H -0.000037 0.002512 -0.001902 -0.003530 -0.079955 0.001978 34 H 0.013946 -0.001592 0.000490 0.036278 -0.076997 0.102367 35 H -0.160344 0.015674 0.000101 -0.013415 -0.004985 -0.008378 36 H -0.199736 -0.000046 -0.000000 -0.000083 -0.000790 0.000625 37 H 0.010929 0.000003 0.000000 -0.000281 0.000305 -0.000237 38 H 0.000616 -0.000000 -0.000000 0.000024 0.000001 0.000016 39 H 0.000082 0.000000 0.000000 -0.000278 -0.000057 0.000329 40 H 0.003591 0.000052 -0.000011 0.005917 0.003732 -0.006455 41 H -0.001405 -0.001157 -0.021551 -0.003742 0.006267 -0.010907 42 H 0.000015 -0.001280 -0.011484 -0.000275 0.000048 -0.000157 43 H 0.000860 -0.018366 -0.000931 0.000027 -0.000994 0.000117 44 H -0.001991 -0.000405 -0.000054 0.009891 0.019512 -0.009242 45 H -0.059679 -0.002314 0.000032 -0.021327 -0.066105 0.020880 46 H -0.001819 -0.001757 0.000584 -0.019756 -0.003343 0.002138 47 H 0.010604 0.000220 -0.000173 -0.001433 -0.000546 0.000135 48 H -0.000524 0.002590 -0.001399 0.008824 0.001425 -0.001087 7 8 9 10 11 12 1 S 0.000425 -0.291093 0.000046 0.003730 -0.012598 0.240376 2 F -0.000419 -0.000312 -0.000000 -0.002261 -0.006171 -0.051995 3 F 0.001172 -0.000019 0.000000 0.001237 -0.013887 0.000731 4 O -0.004576 0.025712 0.000000 0.013502 -0.027471 -0.014743 5 N 0.029567 -0.002958 0.000000 -0.025861 0.224969 -0.380232 6 N -0.016436 0.001582 -0.000000 0.267908 -0.233372 -0.236570 7 N 6.895972 -0.000105 0.000000 0.283527 0.177076 0.067134 8 N -0.000105 7.026685 0.000024 0.001732 0.005505 0.160499 9 N 0.000000 0.000024 6.987843 0.000000 0.000000 -0.000001 10 C 0.283527 0.001732 0.000000 5.275145 -0.315692 -0.035207 11 C 0.177076 0.005505 0.000000 -0.315692 6.622500 -1.176974 12 C 0.067134 0.160499 -0.000001 -0.035207 -1.176974 14.353819 13 C -0.000098 0.094628 -0.000011 -0.051179 0.324835 -2.370354 14 C 0.007326 -0.359276 0.000019 -0.020501 -0.056330 0.770344 15 C 0.001266 0.140582 -0.000000 0.002334 -0.010837 -0.318167 16 C 0.002962 0.441154 -0.000124 -0.013719 0.016345 0.330146 17 C -0.000490 0.124397 -0.000060 -0.001604 0.010979 -0.089563 18 C 0.001738 -0.288920 -0.003233 0.000753 -0.016923 -0.213462 19 C -0.000004 -0.002599 -0.198158 -0.000127 0.000068 0.000856 20 C 0.000112 -0.217928 0.027214 -0.000638 -0.000603 -0.018374 21 C -0.000045 -0.095062 0.000853 -0.000349 0.000446 -0.025205 22 C -0.000008 -0.027653 -0.045108 -0.000057 0.000101 0.001332 23 C -0.000008 0.015825 0.572002 -0.000076 -0.000090 0.006783 24 C -0.000058 0.040284 -0.020794 -0.000645 0.001469 0.008833 25 C -0.000131 0.083313 0.001644 0.001780 -0.000539 0.073197 26 C -0.010481 0.075791 -0.000002 0.038872 0.230359 -2.138526 27 C -0.009616 -0.006514 0.000000 0.031609 -0.016051 -1.347709 28 C 0.016357 -0.002490 0.000000 0.015022 -0.185426 0.411395 29 C -0.011256 0.001762 -0.000000 -0.000441 0.079426 -0.237346 30 C 0.004166 -0.009025 0.000000 0.005074 -0.027333 -0.639325 31 C -0.002991 0.003203 -0.000000 0.003522 0.000775 -0.909211 32 H -0.027122 -0.000060 0.000000 0.394118 -0.023419 0.047518 33 H -0.018688 0.000355 0.000000 -0.018837 0.371515 0.114803 34 H 0.002123 -0.013452 -0.000012 0.000945 -0.040780 -0.007562 35 H 0.000265 0.022928 0.000000 -0.003927 -0.003408 0.037306 36 H 0.000001 0.019944 -0.000027 0.000190 -0.000354 -0.003201 37 H -0.000009 0.004152 0.000069 -0.000118 0.000258 -0.001650 38 H 0.000000 -0.000373 -0.004005 0.000008 -0.000008 0.000111 39 H -0.000002 0.000290 -0.003935 -0.000085 0.000114 -0.000240 40 H -0.000021 -0.017325 -0.000144 0.000766 -0.000603 -0.007817 41 H -0.000144 0.001383 0.000000 -0.002210 0.009383 -0.044603 42 H 0.000201 0.000022 -0.000000 0.000328 0.001034 -0.005805 43 H 0.000023 -0.000140 0.000000 -0.000280 0.001879 -0.001251 44 H -0.006352 0.010318 -0.000000 -0.001257 0.048923 0.317915 45 H 0.005172 -0.026137 -0.000004 -0.025146 0.008040 0.212642 46 H -0.000059 -0.007831 0.000001 -0.001573 0.005007 -0.015061 47 H 0.000072 0.002804 0.000000 0.000304 -0.001045 -0.036395 48 H 0.000265 0.006591 -0.000000 0.001267 -0.008516 0.019709 13 14 15 16 17 18 1 S -0.048555 0.223239 -0.173730 -0.797483 -2.637281 2.115342 2 F -0.096498 -0.020842 -0.028861 0.025136 -0.002910 0.005239 3 F -0.028022 0.004829 -0.003168 0.000211 -0.000002 0.000006 4 O 0.270133 -0.081756 0.079554 0.009813 -0.051975 -0.006556 5 N -0.148593 0.016482 -0.010081 0.010616 0.012821 0.010138 6 N 0.058812 -0.071541 0.006045 -0.033545 0.015700 -0.017537 7 N -0.000098 0.007326 0.001266 0.002962 -0.000490 0.001738 8 N 0.094628 -0.359276 0.140582 0.441154 0.124397 -0.288920 9 N -0.000011 0.000019 -0.000000 -0.000124 -0.000060 -0.003233 10 C -0.051179 -0.020501 0.002334 -0.013719 -0.001604 0.000753 11 C 0.324835 -0.056330 -0.010837 0.016345 0.010979 -0.016923 12 C -2.370354 0.770344 -0.318167 0.330146 -0.089563 -0.213462 13 C 12.682897 -1.201960 0.200974 -1.884886 0.029565 -0.192692 14 C -1.201960 9.427396 -0.730199 1.311784 -0.304814 0.548589 15 C 0.200974 -0.730199 6.947802 -0.665984 0.124168 -0.081356 16 C -1.884886 1.311784 -0.665984 9.842216 0.819587 -2.518310 17 C 0.029565 -0.304814 0.124168 0.819587 11.722738 -4.060484 18 C -0.192692 0.548589 -0.081356 -2.518310 -4.060484 10.987564 19 C 0.003300 -0.005829 -0.000218 0.029187 0.032263 0.103376 20 C 0.014372 -0.000092 0.026724 -0.327549 -0.751911 0.808309 21 C 0.026355 0.022951 0.005270 -0.328717 0.760465 -0.142307 22 C -0.005355 0.006848 0.003107 0.020646 0.062619 0.024200 23 C 0.002006 -0.010442 -0.003972 0.039245 -0.043212 -0.199937 24 C 0.002315 -0.034129 -0.016854 0.162523 0.230248 -0.241728 25 C -0.062207 -0.012297 -0.054199 0.026421 -1.320545 0.232388 26 C 2.027122 -1.624234 0.502171 -0.883621 0.133782 -0.267254 27 C -1.080814 -0.712393 -0.087593 -0.321533 -0.033096 0.024419 28 C -0.065548 0.241903 -0.134614 0.047271 -0.014412 0.014744 29 C -0.208954 -0.133841 0.009162 -0.026315 0.003246 -0.004953 30 C -1.428285 -0.184717 -0.106074 0.057557 0.002123 0.026494 31 C -0.242384 -0.733095 0.110685 -0.370080 0.115859 -0.054414 32 H -0.022687 0.000190 -0.000053 0.000634 0.000239 -0.000785 33 H 0.011392 0.007722 -0.002995 0.003181 -0.000684 0.001589 34 H 0.087017 -0.078335 -0.057729 -0.001613 -0.007866 -0.067759 35 H -0.215826 0.288074 -0.109687 0.000246 0.077625 0.098844 36 H -0.017146 0.003879 0.001507 -0.015899 0.581825 -0.205971 37 H 0.012406 -0.004466 -0.000973 0.008985 -0.019650 0.027462 38 H -0.001003 0.000189 0.000084 -0.000922 0.013377 -0.010491 39 H -0.000552 0.000214 -0.000078 0.000865 -0.000337 -0.007596 40 H 0.029837 -0.008350 0.007863 0.020752 0.025401 0.029333 41 H 0.052703 -0.017815 0.019779 -0.002220 0.003503 0.000684 42 H 0.005667 -0.005223 0.001753 -0.000259 0.000044 -0.000034 43 H 0.010715 -0.004111 0.003176 -0.002572 -0.000104 -0.000333 44 H -0.138341 0.026613 -0.000388 0.010973 -0.007161 -0.007572 45 H 0.038639 0.015654 -0.065237 0.081728 0.024992 -0.034874 46 H -0.034198 0.031407 0.289609 0.012803 -0.014308 -0.003221 47 H -0.025462 -0.085115 0.546056 -0.002486 0.004796 -0.015933 48 H 0.030924 -0.159318 0.473702 -0.072766 -0.006392 0.000027 19 20 21 22 23 24 1 S -0.013175 0.275782 -0.206865 -0.020913 -0.029843 -0.042229 2 F -0.000000 -0.000087 -0.000053 -0.000003 -0.000001 0.000003 3 F -0.000000 -0.000001 -0.000000 -0.000000 0.000000 0.000001 4 O -0.000252 0.001151 -0.000971 0.001503 0.000192 -0.003347 5 N -0.000177 -0.002382 -0.000299 -0.000867 -0.000815 0.001427 6 N 0.000150 0.003049 0.002487 0.000882 0.000369 -0.001472 7 N -0.000004 0.000112 -0.000045 -0.000008 -0.000008 -0.000058 8 N -0.002599 -0.217928 -0.095062 -0.027653 0.015825 0.040284 9 N -0.198158 0.027214 0.000853 -0.045108 0.572002 -0.020794 10 C -0.000127 -0.000638 -0.000349 -0.000057 -0.000076 -0.000645 11 C 0.000068 -0.000603 0.000446 0.000101 -0.000090 0.001469 12 C 0.000856 -0.018374 -0.025205 0.001332 0.006783 0.008833 13 C 0.003300 0.014372 0.026355 -0.005355 0.002006 0.002315 14 C -0.005829 -0.000092 0.022951 0.006848 -0.010442 -0.034129 15 C -0.000218 0.026724 0.005270 0.003107 -0.003972 -0.016854 16 C 0.029187 -0.327549 -0.328717 0.020646 0.039245 0.162523 17 C 0.032263 -0.751911 0.760465 0.062619 -0.043212 0.230248 18 C 0.103376 0.808309 -0.142307 0.024200 -0.199937 -0.241728 19 C 11.937795 -1.060711 -0.310872 0.528148 -4.267183 0.374851 20 C -1.060711 6.521813 0.511890 -0.700640 0.339378 -0.901917 21 C -0.310872 0.511890 5.890375 0.367863 -0.046229 -0.131624 22 C 0.528148 -0.700640 0.367863 6.684337 0.195611 -0.704783 23 C -4.267183 0.339378 -0.046229 0.195611 8.107816 0.386367 24 C 0.374851 -0.901917 -0.131624 -0.704783 0.386367 6.997022 25 C -0.404325 0.905678 -0.453794 -0.351171 0.073143 0.030222 26 C 0.001116 0.000177 0.007198 0.001629 0.000509 0.000786 27 C -0.000097 0.003722 0.002300 -0.000024 0.000359 -0.003893 28 C -0.000028 -0.000954 -0.000271 -0.000041 0.000016 -0.000064 29 C 0.000002 0.000398 0.000058 0.000010 0.000004 -0.000002 30 C -0.000002 -0.001551 0.000349 -0.000051 -0.000016 0.000267 31 C 0.000085 -0.003218 0.006162 0.000047 0.000082 0.001244 32 H -0.000003 -0.000393 -0.000158 -0.000031 0.000026 0.000433 33 H -0.000000 0.000406 0.000041 0.000021 0.000002 -0.000079 34 H 0.002024 0.005154 -0.001244 0.009586 0.011002 0.005425 35 H -0.000195 -0.002507 0.010779 -0.000545 -0.000277 -0.001774 36 H 0.000916 -0.049404 0.050337 -0.012889 0.003304 0.010879 37 H 0.025545 -0.060843 0.352038 -0.018424 -0.007920 -0.008801 38 H -0.062423 0.053734 -0.020492 0.289624 0.032172 0.016438 39 H -0.037894 0.029198 -0.005498 0.026437 0.021438 0.319045 40 H 0.013537 -0.046071 -0.021103 -0.026835 -0.031680 0.017770 41 H 0.000018 -0.000874 0.000189 -0.000093 -0.000243 -0.000280 42 H 0.000000 -0.000001 0.000000 0.000000 -0.000000 -0.000000 43 H 0.000000 -0.000014 -0.000009 -0.000000 0.000000 0.000003 44 H 0.000090 -0.002760 -0.002130 -0.000504 0.000117 0.001575 45 H 0.001180 0.008903 -0.002680 -0.001736 0.004941 0.002692 46 H 0.000125 -0.002197 0.002641 0.000703 0.001184 0.000107 47 H -0.000098 -0.000990 -0.001812 -0.000133 -0.000702 0.000267 48 H 0.000010 0.002789 0.000313 0.000106 -0.000015 -0.001332 25 26 27 28 29 30 1 S 0.285179 -0.093669 0.023384 0.018350 -0.006404 -0.026244 2 F 0.000155 -0.007172 0.013255 -0.006446 0.068202 -0.005295 3 F -0.000001 -0.065345 -0.038197 0.298435 -0.197176 0.035391 4 O 0.025688 -0.083192 -0.094901 0.045084 0.030460 -0.003323 5 N -0.002198 0.027469 0.135578 0.039218 0.019746 0.036980 6 N -0.008215 0.189225 0.081193 -0.014356 0.016751 -0.017710 7 N -0.000131 -0.010481 -0.009616 0.016357 -0.011256 0.004166 8 N 0.083313 0.075791 -0.006514 -0.002490 0.001762 -0.009025 9 N 0.001644 -0.000002 0.000000 0.000000 -0.000000 0.000000 10 C 0.001780 0.038872 0.031609 0.015022 -0.000441 0.005074 11 C -0.000539 0.230359 -0.016051 -0.185426 0.079426 -0.027333 12 C 0.073197 -2.138526 -1.347709 0.411395 -0.237346 -0.639325 13 C -0.062207 2.027122 -1.080814 -0.065548 -0.208954 -1.428285 14 C -0.012297 -1.624234 -0.712393 0.241903 -0.133841 -0.184717 15 C -0.054199 0.502171 -0.087593 -0.134614 0.009162 -0.106074 16 C 0.026421 -0.883621 -0.321533 0.047271 -0.026315 0.057557 17 C -1.320545 0.133782 -0.033096 -0.014412 0.003246 0.002123 18 C 0.232388 -0.267254 0.024419 0.014744 -0.004953 0.026494 19 C -0.404325 0.001116 -0.000097 -0.000028 0.000002 -0.000002 20 C 0.905678 0.000177 0.003722 -0.000954 0.000398 -0.001551 21 C -0.453794 0.007198 0.002300 -0.000271 0.000058 0.000349 22 C -0.351171 0.001629 -0.000024 -0.000041 0.000010 -0.000051 23 C 0.073143 0.000509 0.000359 0.000016 0.000004 -0.000016 24 C 0.030222 0.000786 -0.003893 -0.000064 -0.000002 0.000267 25 C 6.727399 -0.041075 0.011023 0.003981 -0.000691 0.000438 26 C -0.041075 9.686100 -0.046046 -1.166416 0.161538 -2.284064 27 C 0.011023 -0.046046 8.254262 -0.067053 -0.267327 1.121135 28 C 0.003981 -1.166416 -0.067053 7.136796 -0.322920 0.052230 29 C -0.000691 0.161538 -0.267327 -0.322920 7.089864 0.360430 30 C 0.000438 -2.284064 1.121135 0.052230 0.360430 10.282072 31 C -0.013804 1.563785 0.177199 -0.210165 -0.618717 -1.452897 32 H 0.000168 -0.001341 -0.002995 0.000598 -0.000369 -0.000798 33 H -0.000080 0.010048 -0.024586 0.011371 0.016497 -0.049937 34 H -0.012229 -0.022657 -0.002488 0.005446 0.019827 -0.011713 35 H -0.006255 -0.171682 0.001631 0.021734 0.010012 0.153947 36 H -0.045844 0.000075 -0.001090 -0.000210 0.000013 0.000263 37 H 0.000676 0.001213 0.000349 0.000010 0.000003 0.000017 38 H -0.008465 -0.000062 -0.000018 -0.000000 0.000000 -0.000001 39 H -0.054490 0.000070 0.000048 -0.000003 0.000003 -0.000001 40 H 0.347759 0.006328 -0.002429 -0.000546 -0.000110 0.000142 41 H -0.000202 -0.013365 0.416449 -0.087063 -0.033581 0.016194 42 H -0.000009 -0.006813 0.020293 -0.055618 0.336598 -0.021509 43 H 0.000016 0.038601 -0.003269 -0.012276 -0.043937 0.285752 44 H 0.004090 -0.046130 0.006793 -0.002694 0.005986 0.070862 45 H -0.007925 -0.005414 0.012057 0.006459 -0.000258 -0.025014 46 H 0.009495 0.030036 0.024786 0.001175 -0.002328 -0.002203 47 H -0.001585 0.012577 -0.005333 -0.007576 0.002237 0.005019 48 H -0.002159 0.018845 0.012962 -0.014438 0.012935 0.016505 31 32 33 34 35 36 1 S -0.103902 0.000256 -0.000037 0.013946 -0.160344 -0.199736 2 F 0.162760 -0.000050 0.002512 -0.001592 0.015674 -0.000046 3 F 0.011646 -0.000038 -0.001902 0.000490 0.000101 -0.000000 4 O -0.034059 0.000826 -0.003530 0.036278 -0.013415 -0.000083 5 N 0.092911 0.023645 -0.079955 -0.076997 -0.004985 -0.000790 6 N 0.010431 -0.055822 0.001978 0.102367 -0.008378 0.000625 7 N -0.002991 -0.027122 -0.018688 0.002123 0.000265 0.000001 8 N 0.003203 -0.000060 0.000355 -0.013452 0.022928 0.019944 9 N -0.000000 0.000000 0.000000 -0.000012 0.000000 -0.000027 10 C 0.003522 0.394118 -0.018837 0.000945 -0.003927 0.000190 11 C 0.000775 -0.023419 0.371515 -0.040780 -0.003408 -0.000354 12 C -0.909211 0.047518 0.114803 -0.007562 0.037306 -0.003201 13 C -0.242384 -0.022687 0.011392 0.087017 -0.215826 -0.017146 14 C -0.733095 0.000190 0.007722 -0.078335 0.288074 0.003879 15 C 0.110685 -0.000053 -0.002995 -0.057729 -0.109687 0.001507 16 C -0.370080 0.000634 0.003181 -0.001613 0.000246 -0.015899 17 C 0.115859 0.000239 -0.000684 -0.007866 0.077625 0.581825 18 C -0.054414 -0.000785 0.001589 -0.067759 0.098844 -0.205971 19 C 0.000085 -0.000003 -0.000000 0.002024 -0.000195 0.000916 20 C -0.003218 -0.000393 0.000406 0.005154 -0.002507 -0.049404 21 C 0.006162 -0.000158 0.000041 -0.001244 0.010779 0.050337 22 C 0.000047 -0.000031 0.000021 0.009586 -0.000545 -0.012889 23 C 0.000082 0.000026 0.000002 0.011002 -0.000277 0.003304 24 C 0.001244 0.000433 -0.000079 0.005425 -0.001774 0.010879 25 C -0.013804 0.000168 -0.000080 -0.012229 -0.006255 -0.045844 26 C 1.563785 -0.001341 0.010048 -0.022657 -0.171682 0.000075 27 C 0.177199 -0.002995 -0.024586 -0.002488 0.001631 -0.001090 28 C -0.210165 0.000598 0.011371 0.005446 0.021734 -0.000210 29 C -0.618717 -0.000369 0.016497 0.019827 0.010012 0.000013 30 C -1.452897 -0.000798 -0.049937 -0.011713 0.153947 0.000263 31 C 8.222217 -0.001112 -0.018961 -0.002714 -0.048404 0.002245 32 H -0.001112 0.554280 0.003498 0.002209 -0.000236 0.000017 33 H -0.018961 0.003498 0.562161 0.001454 0.007038 -0.000004 34 H -0.002714 0.002209 0.001454 0.706066 0.001113 -0.000370 35 H -0.048404 -0.000236 0.007038 0.001113 0.783617 0.008120 36 H 0.002245 0.000017 -0.000004 -0.000370 0.008120 0.755630 37 H 0.000149 -0.000021 -0.000006 -0.000900 -0.000297 -0.039013 38 H -0.000008 0.000005 0.000000 0.000129 -0.000002 0.002387 39 H 0.000012 -0.000003 0.000003 0.001000 0.000002 -0.000190 40 H 0.001414 -0.000081 -0.000135 -0.033483 -0.003039 -0.000289 41 H 0.014608 -0.000471 -0.001588 -0.032704 -0.000842 0.000090 42 H -0.000744 0.000003 0.000071 -0.000255 -0.000363 0.000001 43 H -0.011752 -0.000053 -0.000268 -0.000018 -0.005149 -0.000005 44 H 0.048594 0.001997 -0.030313 -0.006194 -0.031519 -0.000870 45 H -0.043366 -0.004193 0.018923 0.034508 0.037219 -0.002581 46 H -0.013869 -0.000155 0.000466 0.009767 0.017538 -0.000776 47 H 0.012127 0.000014 -0.000342 0.002707 -0.036749 0.001590 48 H 0.052609 0.000055 -0.001116 -0.000745 -0.029090 -0.000443 37 38 39 40 41 42 1 S 0.010929 0.000616 0.000082 0.003591 -0.001405 0.000015 2 F 0.000003 -0.000000 0.000000 0.000052 -0.001157 -0.001280 3 F 0.000000 -0.000000 0.000000 -0.000011 -0.021551 -0.011484 4 O -0.000281 0.000024 -0.000278 0.005917 -0.003742 -0.000275 5 N 0.000305 0.000001 -0.000057 0.003732 0.006267 0.000048 6 N -0.000237 0.000016 0.000329 -0.006455 -0.010907 -0.000157 7 N -0.000009 0.000000 -0.000002 -0.000021 -0.000144 0.000201 8 N 0.004152 -0.000373 0.000290 -0.017325 0.001383 0.000022 9 N 0.000069 -0.004005 -0.003935 -0.000144 0.000000 -0.000000 10 C -0.000118 0.000008 -0.000085 0.000766 -0.002210 0.000328 11 C 0.000258 -0.000008 0.000114 -0.000603 0.009383 0.001034 12 C -0.001650 0.000111 -0.000240 -0.007817 -0.044603 -0.005805 13 C 0.012406 -0.001003 -0.000552 0.029837 0.052703 0.005667 14 C -0.004466 0.000189 0.000214 -0.008350 -0.017815 -0.005223 15 C -0.000973 0.000084 -0.000078 0.007863 0.019779 0.001753 16 C 0.008985 -0.000922 0.000865 0.020752 -0.002220 -0.000259 17 C -0.019650 0.013377 -0.000337 0.025401 0.003503 0.000044 18 C 0.027462 -0.010491 -0.007596 0.029333 0.000684 -0.000034 19 C 0.025545 -0.062423 -0.037894 0.013537 0.000018 0.000000 20 C -0.060843 0.053734 0.029198 -0.046071 -0.000874 -0.000001 21 C 0.352038 -0.020492 -0.005498 -0.021103 0.000189 0.000000 22 C -0.018424 0.289624 0.026437 -0.026835 -0.000093 0.000000 23 C -0.007920 0.032172 0.021438 -0.031680 -0.000243 -0.000000 24 C -0.008801 0.016438 0.319045 0.017770 -0.000280 -0.000000 25 C 0.000676 -0.008465 -0.054490 0.347759 -0.000202 -0.000009 26 C 0.001213 -0.000062 0.000070 0.006328 -0.013365 -0.006813 27 C 0.000349 -0.000018 0.000048 -0.002429 0.416449 0.020293 28 C 0.000010 -0.000000 -0.000003 -0.000546 -0.087063 -0.055618 29 C 0.000003 0.000000 0.000003 -0.000110 -0.033581 0.336598 30 C 0.000017 -0.000001 -0.000001 0.000142 0.016194 -0.021509 31 C 0.000149 -0.000008 0.000012 0.001414 0.014608 -0.000744 32 H -0.000021 0.000005 -0.000003 -0.000081 -0.000471 0.000003 33 H -0.000006 0.000000 0.000003 -0.000135 -0.001588 0.000071 34 H -0.000900 0.000129 0.001000 -0.033483 -0.032704 -0.000255 35 H -0.000297 -0.000002 0.000002 -0.003039 -0.000842 -0.000363 36 H -0.039013 0.002387 -0.000190 -0.000289 0.000090 0.000001 37 H 0.588775 -0.008330 0.001139 -0.003351 0.000008 -0.000000 38 H -0.008330 0.519635 -0.001623 0.001592 -0.000002 0.000000 39 H 0.001139 -0.001623 0.517355 -0.010203 -0.000016 -0.000000 40 H -0.003351 0.001592 -0.010203 0.608276 0.001420 0.000006 41 H 0.000008 -0.000002 -0.000016 0.001420 0.552145 0.002610 42 H -0.000000 0.000000 -0.000000 0.000006 0.002610 0.529933 43 H 0.000000 -0.000000 -0.000000 0.000003 -0.000042 0.013668 44 H 0.000341 -0.000017 0.000014 0.000574 0.000064 -0.000411 45 H 0.000586 -0.000163 -0.000184 -0.002524 -0.004367 -0.000183 46 H 0.000449 -0.000049 0.000299 -0.007473 -0.001122 -0.000096 47 H -0.000519 0.000045 -0.000051 0.001858 -0.000103 0.000132 48 H 0.000027 -0.000001 -0.000011 0.000466 -0.002064 -0.000556 43 44 45 46 47 48 1 S 0.000860 -0.001991 -0.059679 -0.001819 0.010604 -0.000524 2 F -0.018366 -0.000405 -0.002314 -0.001757 0.000220 0.002590 3 F -0.000931 -0.000054 0.000032 0.000584 -0.000173 -0.001399 4 O 0.000027 0.009891 -0.021327 -0.019756 -0.001433 0.008824 5 N -0.000994 0.019512 -0.066105 -0.003343 -0.000546 0.001425 6 N 0.000117 -0.009242 0.020880 0.002138 0.000135 -0.001087 7 N 0.000023 -0.006352 0.005172 -0.000059 0.000072 0.000265 8 N -0.000140 0.010318 -0.026137 -0.007831 0.002804 0.006591 9 N 0.000000 -0.000000 -0.000004 0.000001 0.000000 -0.000000 10 C -0.000280 -0.001257 -0.025146 -0.001573 0.000304 0.001267 11 C 0.001879 0.048923 0.008040 0.005007 -0.001045 -0.008516 12 C -0.001251 0.317915 0.212642 -0.015061 -0.036395 0.019709 13 C 0.010715 -0.138341 0.038639 -0.034198 -0.025462 0.030924 14 C -0.004111 0.026613 0.015654 0.031407 -0.085115 -0.159318 15 C 0.003176 -0.000388 -0.065237 0.289609 0.546056 0.473702 16 C -0.002572 0.010973 0.081728 0.012803 -0.002486 -0.072766 17 C -0.000104 -0.007161 0.024992 -0.014308 0.004796 -0.006392 18 C -0.000333 -0.007572 -0.034874 -0.003221 -0.015933 0.000027 19 C 0.000000 0.000090 0.001180 0.000125 -0.000098 0.000010 20 C -0.000014 -0.002760 0.008903 -0.002197 -0.000990 0.002789 21 C -0.000009 -0.002130 -0.002680 0.002641 -0.001812 0.000313 22 C -0.000000 -0.000504 -0.001736 0.000703 -0.000133 0.000106 23 C 0.000000 0.000117 0.004941 0.001184 -0.000702 -0.000015 24 C 0.000003 0.001575 0.002692 0.000107 0.000267 -0.001332 25 C 0.000016 0.004090 -0.007925 0.009495 -0.001585 -0.002159 26 C 0.038601 -0.046130 -0.005414 0.030036 0.012577 0.018845 27 C -0.003269 0.006793 0.012057 0.024786 -0.005333 0.012962 28 C -0.012276 -0.002694 0.006459 0.001175 -0.007576 -0.014438 29 C -0.043937 0.005986 -0.000258 -0.002328 0.002237 0.012935 30 C 0.285752 0.070862 -0.025014 -0.002203 0.005019 0.016505 31 C -0.011752 0.048594 -0.043366 -0.013869 0.012127 0.052609 32 H -0.000053 0.001997 -0.004193 -0.000155 0.000014 0.000055 33 H -0.000268 -0.030313 0.018923 0.000466 -0.000342 -0.001116 34 H -0.000018 -0.006194 0.034508 0.009767 0.002707 -0.000745 35 H -0.005149 -0.031519 0.037219 0.017538 -0.036749 -0.029090 36 H -0.000005 -0.000870 -0.002581 -0.000776 0.001590 -0.000443 37 H 0.000000 0.000341 0.000586 0.000449 -0.000519 0.000027 38 H -0.000000 -0.000017 -0.000163 -0.000049 0.000045 -0.000001 39 H -0.000000 0.000014 -0.000184 0.000299 -0.000051 -0.000011 40 H 0.000003 0.000574 -0.002524 -0.007473 0.001858 0.000466 41 H -0.000042 0.000064 -0.004367 -0.001122 -0.000103 -0.002064 42 H 0.013668 -0.000411 -0.000183 -0.000096 0.000132 -0.000556 43 H 0.545440 -0.001929 0.000390 0.000324 0.000127 -0.001382 44 H -0.001929 0.616715 -0.128154 -0.003111 0.001612 0.002523 45 H 0.000390 -0.128154 0.696967 0.007445 -0.006246 -0.004632 46 H 0.000324 -0.003111 0.007445 0.547584 -0.035594 -0.050723 47 H 0.000127 0.001612 -0.006246 -0.035594 0.470138 -0.000332 48 H -0.001382 0.002523 -0.004632 -0.050723 -0.000332 0.518981 Mulliken charges: 1 1 S -0.588867 2 F -0.253327 3 F -0.285426 4 O -0.360827 5 N 0.491696 6 N -0.181575 7 N -0.387803 8 N 0.057809 9 N -0.314097 10 C 0.178116 11 C 0.037426 12 C -0.848900 13 C -0.445011 14 C -0.294634 15 C -0.840324 16 C 0.937617 17 C 0.436500 18 C -0.396601 19 C -0.690273 20 C 0.614659 21 C -0.223572 22 C -0.307496 23 C 0.828767 24 C -0.496691 25 C 0.020581 26 C 0.213141 27 C -0.199744 28 C -0.015963 29 C -0.128244 30 C -0.236322 31 C 0.275496 32 H 0.111721 33 H 0.106992 34 H 0.420828 35 H 0.265080 36 H 0.153391 37 H 0.139915 38 H 0.188266 39 H 0.205369 40 H 0.101687 41 H 0.187277 42 H 0.198647 43 H 0.208064 44 H 0.223405 45 H 0.300393 46 H 0.226949 47 H 0.191313 48 H 0.174590 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.588867 2 F -0.253327 3 F -0.285426 4 O 0.060001 5 N 0.491696 6 N -0.181575 7 N -0.387803 8 N 0.057809 9 N -0.314097 10 C 0.289837 11 C 0.144418 12 C -0.325102 13 C -0.445011 14 C -0.029553 15 C -0.247472 16 C 0.937617 17 C 0.589891 18 C -0.396601 19 C -0.690273 20 C 0.614659 21 C -0.083657 22 C -0.119229 23 C 0.828767 24 C -0.291322 25 C 0.122268 26 C 0.213141 27 C -0.012466 28 C -0.015963 29 C 0.070403 30 C -0.028258 31 C 0.275496 Electronic spatial extent (au): = 99956.1799 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -11.9288 Y= 0.8775 Z= -3.0258 Tot= 12.3378 Quadrupole moment (field-independent basis, Debye-Ang): XX= -203.1504 YY= -195.3067 ZZ= -236.4402 XY= -98.2124 XZ= -88.2674 YZ= -3.9413 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.4820 YY= 16.3258 ZZ= -24.8078 XY= -98.2124 XZ= -88.2674 YZ= -3.9413 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -304.2413 YYY= -5126.3312 ZZZ= -3978.2662 XYY= -1017.9789 XXY= -1697.1605 XXZ= -1215.8016 XZZ= -991.4557 YZZ= -1563.7395 YYZ= -1186.3645 XYZ= -551.7985 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4106.1128 YYYY= -94329.0873 ZZZZ= -60205.0059 XXXY= -2247.7457 XXXZ= -2809.6851 YYYX= -11884.2924 YYYZ= -27098.2245 ZZZX= -12397.3442 ZZZY= -24127.6124 XXYY= -16332.3753 XXZZ= -10943.5455 YYZZ= -21762.2942 XXYZ= -8438.9438 YYXZ= -4873.8021 ZZXY= -5389.6287 N-N= 3.126899932180D+03 E-N=-1.046054318824D+04 KE= 1.789524758337D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RM062X TD-FC\6-311++G(2d,3p)\C22 H17F2N5O1S1\JACOL\23-Feb-2024\0\\# M062X/6-311++G(2d,3p) TD=(NStates=1 0) nosymm scrf(cpcm, solvent=acetone)\\gaussian input\\0,1\S,0,-2.9631 44,7.946461,6.664009\F,0,-2.012778,10.802654,2.890073\F,0,2.348964,9.5 31828,-0.058567\O,0,1.107067,8.410624,4.440549\N,0,1.134681,11.169455, 5.058027\N,0,2.181916,10.899829,5.863005\N,0,2.704236,12.552572,4.4142 43\N,0,-0.482836,7.355932,6.490468\N,0,3.712431,4.226421,12.040535\C,0 ,3.095902,11.753376,5.441946\C,0,1.464788,12.150848,4.199218\C,0,-0.08 6653,10.392499,5.137517\C,0,-0.045104,9.1726,4.18197\C,0,-1.330113,8.3 0739,4.36556\C,0,-1.303075,7.078796,3.446434\C,0,-1.462965,7.860289,5. 798196\C,0,-2.194798,7.255401,8.035219\C,0,-0.875941,7.01313,7.769415\ C,0,2.938039,4.699568,11.32138\C,0,0.10756,6.424902,8.696863\C,0,-0.14 2934,6.372937,10.074324\C,0,0.779631,5.805052,10.938665\C,0,1.975826,5 .286824,10.428243\C,0,2.242479,5.340948,9.055924\C,0,1.310305,5.907917 ,8.199591\C,0,0.060297,9.66476,2.743495\C,0,1.174475,9.354223,1.96487\ C,0,1.26459,9.84409,0.67103\C,0,0.284929,10.642504,0.103247\C,0,-0.831 516,10.958389,0.87106\C,0,-0.92144,10.467678,2.162818\H,0,4.075771,11. 805655,5.8948\H,0,0.778543,12.534876,3.456745\H,0,0.975837,7.977024,5. 303242\H,0,-2.195577,8.927444,4.118264\H,0,-2.751355,7.050628,8.937675 \H,0,-1.057027,6.793727,10.479164\H,0,0.584485,5.767942,12.004326\H,0, 3.171564,4.938151,8.668736\H,0,1.505992,5.947388,7.134328\H,0,1.965199 ,8.737775,2.372424\H,0,0.398066,11.004589,-0.911451\H,0,-1.631129,11.5 79075,0.484344\H,0,-0.934578,11.038109,4.903023\H,0,-0.171758,10.05224 9,6.171081\H,0,-0.414874,6.478795,3.655036\H,0,-2.1907,6.464234,3.6106 32\H,0,-1.282641,7.38545,2.398264\\Version=ES64L-G16RevA.03\HF=-1795.3 32236\RMSD=4.773e-09\PG=C01 [X(C22H17F2N5O1S1)]\\@ ALTHOUGH J.J. COULD DIAGNOSE THE FAULTS OF AN APPARATUS WITH UNCANNY ACCURACY, IT WAS JUST AS WELL NOT TO LET HIM HANDLE IT. -- GEORGE THOMPSON, ABOUT HIS FATHER Job cpu time: 2 days 7 hours 3 minutes 42.4 seconds. Elapsed time: 0 days 13 hours 47 minutes 11.2 seconds. File lengths (MBytes): RWF= 5058 Int= 0 D2E= 0 Chk= 387 Scr= 1 Normal termination of Gaussian 16 at Fri Feb 23 18:43:47 2024.