Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_wB97XD_opt_carbontetrachloride_UV.com Output=Isavuconazole_GALJUC_2113413_wB97XD_opt_carbontetrachloride_UV.log Initial command: /opt/g16/l1.exe "/tmp/Gau-105081.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= 105083. 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 2-Mar-2024 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # wB97XD/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf(cpcm, solvent=car bontetrachloride) ---------------------------------------------------------------------- 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=11,74=-58/1,2,3,8; 4//1; 5/5=2,38=5,53=11/2; 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 -2.98929 7.92592 6.66846 F -2.02806 10.80261 2.83726 F 2.39105 9.50337 -0.01843 O 1.07531 8.3978 4.44692 N 1.12015 11.15605 5.09185 N 2.12977 10.89325 5.95167 N 2.73418 12.50721 4.48591 N -0.50631 7.35795 6.48382 N 3.78077 4.28388 11.99184 C 3.06906 11.72801 5.54838 C 1.50208 12.11319 4.2262 C -0.10673 10.3932 5.13684 C -0.06584 9.16823 4.18202 C -1.36137 8.31077 4.36433 C -1.36047 7.09323 3.42888 C -1.49253 7.85424 5.7937 C -2.20602 7.24019 8.03624 C -0.8872 7.0118 7.76367 C 2.99372 4.74882 11.27866 C 0.11251 6.43668 8.68281 C -0.10491 6.41261 10.06532 C 0.83417 5.85764 10.91969 C 2.01674 5.32306 10.39663 C 2.24965 5.35132 9.0178 C 1.30161 5.9051 8.17159 C 0.05072 9.65678 2.74081 C 1.17647 9.34143 1.98242 C 1.29531 9.82202 0.68831 C 0.32705 10.61929 0.10033 C -0.80163 10.94077 0.84591 C -0.91837 10.45847 2.13801 H 4.02877 11.7814 6.042 H 0.85822 12.48513 3.44211 H 0.93889 7.97846 5.31367 H -2.22044 8.94257 4.12674 H -2.75393 7.02738 8.94189 H -1.00605 6.8469 10.48458 H 0.66138 5.84424 11.9897 H 3.16802 4.9389 8.61582 H 1.47637 5.9244 7.10236 H 1.95666 8.72866 2.41338 H 0.45622 10.97843 -0.91337 H -1.59093 11.56076 0.43781 H -0.94369 11.0461 4.88562 H -0.22145 10.05643 6.16772 H -0.47396 6.48239 3.61062 H -2.25058 6.4823 3.59685 H -1.35445 7.4137 2.38466 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989286 7.925918 6.668456 2 9 0 -2.028056 10.802614 2.837263 3 9 0 2.391047 9.503366 -0.018429 4 8 0 1.075306 8.397803 4.446922 5 7 0 1.120148 11.156051 5.091847 6 7 0 2.129768 10.893245 5.951674 7 7 0 2.734175 12.507206 4.485914 8 7 0 -0.506309 7.357951 6.483819 9 7 0 3.780773 4.283881 11.991844 10 6 0 3.069062 11.728006 5.548375 11 6 0 1.502080 12.113190 4.226196 12 6 0 -0.106727 10.393200 5.136836 13 6 0 -0.065839 9.168230 4.182019 14 6 0 -1.361373 8.310773 4.364329 15 6 0 -1.360470 7.093229 3.428876 16 6 0 -1.492527 7.854236 5.793696 17 6 0 -2.206023 7.240194 8.036237 18 6 0 -0.887196 7.011805 7.763670 19 6 0 2.993721 4.748820 11.278658 20 6 0 0.112508 6.436678 8.682813 21 6 0 -0.104910 6.412612 10.065318 22 6 0 0.834170 5.857635 10.919685 23 6 0 2.016737 5.323058 10.396626 24 6 0 2.249647 5.351316 9.017797 25 6 0 1.301606 5.905100 8.171590 26 6 0 0.050722 9.656784 2.740814 27 6 0 1.176465 9.341430 1.982417 28 6 0 1.295305 9.822021 0.688309 29 6 0 0.327046 10.619288 0.100330 30 6 0 -0.801627 10.940768 0.845905 31 6 0 -0.918368 10.458465 2.138005 32 1 0 4.028773 11.781398 6.042004 33 1 0 0.858218 12.485135 3.442105 34 1 0 0.938892 7.978456 5.313674 35 1 0 -2.220437 8.942566 4.126741 36 1 0 -2.753930 7.027376 8.941887 37 1 0 -1.006053 6.846904 10.484576 38 1 0 0.661379 5.844242 11.989702 39 1 0 3.168020 4.938898 8.615824 40 1 0 1.476365 5.924399 7.102363 41 1 0 1.956664 8.728658 2.413379 42 1 0 0.456217 10.978426 -0.913373 43 1 0 -1.590926 11.560760 0.437808 44 1 0 -0.943691 11.046098 4.885618 45 1 0 -0.221452 10.056429 6.167721 46 1 0 -0.473956 6.482393 3.610616 47 1 0 -2.250577 6.482298 3.596850 48 1 0 -1.354445 7.413698 2.384655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886449 0.000000 3 F 8.726440 5.419547 0.000000 4 O 4.656049 4.243227 4.784642 0.000000 5 N 5.459570 3.888349 5.519191 2.832997 0.000000 6 N 5.960161 5.195697 6.135321 3.098935 1.351925 7 N 7.649163 5.320012 5.424933 4.431767 2.190401 8 N 2.553792 5.242021 7.434831 2.780602 4.359875 9 N 9.350754 12.650799 13.168941 9.009426 10.095326 10 C 7.239754 5.846973 6.033078 4.034664 2.081782 11 C 6.608347 4.013553 5.061451 3.746326 1.345860 12 C 4.091758 3.024427 5.797192 2.419668 1.445402 13 C 4.033888 2.886152 4.877742 1.402121 2.487124 14 C 2.847317 2.997610 5.891647 2.439631 3.844845 15 C 3.720389 3.815130 5.636182 2.944713 5.042367 16 C 1.735117 4.209539 7.182101 2.950090 4.268565 17 C 1.718878 6.304906 9.546342 4.999036 5.921721 18 C 2.540449 6.319911 8.804307 4.095512 5.323800 19 C 8.194162 11.537929 12.271638 7.979224 9.101622 20 C 3.987054 7.603543 9.503048 4.766106 6.015219 21 C 4.706208 8.672681 10.838105 6.074559 6.981146 22 C 6.080260 9.898015 11.634327 6.957533 7.881541 23 C 6.762721 10.174962 11.228912 6.763086 7.935261 24 C 6.292408 9.285171 9.945496 5.617211 7.098155 25 C 4.975427 7.970404 9.011704 4.487531 6.090175 26 C 5.259650 2.375615 3.621337 2.354912 2.986441 27 C 6.427761 3.624193 2.346235 2.640918 3.600635 28 C 7.597044 4.077290 1.342263 4.025415 4.604505 29 C 7.835342 3.615372 2.349359 4.938396 5.082555 30 C 6.912111 2.342802 3.606434 4.791333 4.665575 31 C 5.588156 1.356026 4.063822 3.681326 3.656140 32 H 8.031832 6.921962 6.678355 4.766127 3.123132 33 H 6.782263 3.395186 4.818278 4.214625 2.134648 34 H 4.155572 4.786571 5.732838 0.972481 3.190481 35 H 2.843416 2.271463 6.225971 3.355772 4.121948 36 H 2.455862 7.214274 10.624904 6.061834 6.846696 37 H 4.433989 8.670267 11.353862 6.571956 7.222950 38 H 6.780589 10.751077 12.671865 7.974054 8.718153 39 H 7.115262 9.735201 9.797366 5.807170 7.434056 40 H 4.912880 7.366751 8.021928 3.651019 5.615981 41 H 6.573621 4.512091 2.588929 2.240882 3.710281 42 H 8.869804 4.502199 2.592353 5.981275 6.044421 43 H 7.347684 2.554066 4.505234 5.760737 5.401277 44 H 4.135032 2.330427 6.127820 3.358909 2.077029 45 H 3.528557 3.861678 6.737914 2.719149 2.041216 46 H 4.214384 4.655922 5.523087 2.601618 5.155414 47 H 3.473398 4.392222 6.613756 3.931066 5.953215 48 H 4.613678 3.484732 4.916323 3.335431 5.240010 6 7 8 9 10 6 N 0.000000 7 N 2.262439 0.000000 8 N 4.441890 6.403686 0.000000 9 N 9.104568 11.182908 7.626750 0.000000 10 C 1.319753 1.359458 5.723261 9.871161 0.000000 11 C 2.204435 1.319379 5.634074 11.260365 2.086134 12 C 2.432266 3.600478 3.344662 9.971337 3.469396 13 C 3.305759 4.368202 2.961318 9.982317 4.271649 14 C 4.623515 5.865010 2.476135 10.041738 5.719108 15 C 5.743378 6.869832 3.183135 10.375415 6.752347 16 C 4.730915 6.420703 1.301996 8.886629 5.989522 17 C 6.040635 8.046848 2.304972 7.760692 7.359106 18 C 5.239368 7.352377 1.379460 6.863597 6.542328 19 C 8.177844 10.315100 6.484463 1.159419 9.030551 20 C 5.602629 7.831884 2.463179 5.388914 6.823787 21 C 6.480118 8.736946 3.725845 4.831307 7.663569 22 C 7.191459 9.445646 4.870805 3.508375 8.264803 23 C 7.127226 9.330767 5.081005 2.595464 8.101622 24 C 6.334703 8.484073 4.247696 3.511228 7.305512 25 C 5.522270 7.695730 2.868432 4.834145 6.626567 26 C 4.020061 4.286164 4.427754 11.329736 4.613322 27 C 4.367141 4.326210 5.198898 11.513030 4.689747 28 C 5.435702 4.868508 6.550221 12.830372 5.513550 29 C 6.128873 5.347135 7.216629 13.909483 6.199121 30 C 5.887632 5.310865 6.686544 13.767516 6.141270 31 C 4.901453 4.801155 5.354351 12.542151 5.398329 32 H 2.098379 2.150395 6.350516 9.574699 1.080539 33 H 3.232474 2.146914 6.115715 12.202456 3.146021 34 H 3.212666 4.941437 1.960324 8.143963 4.318777 35 H 5.104881 6.114233 3.317387 10.935159 6.144796 36 H 6.909184 8.944469 3.347115 7.715656 8.217000 37 H 6.837649 9.056063 4.064107 5.635126 8.049708 38 H 8.006646 10.246873 5.828341 3.487886 9.050210 39 H 6.605294 8.632709 4.888554 3.493140 7.450572 40 H 5.142028 7.194528 2.523621 5.648772 6.215579 41 H 4.151498 4.379195 4.951117 10.715895 4.479031 42 H 7.066604 6.056283 8.291728 14.913559 7.010208 43 H 6.685197 5.999118 7.442731 14.673236 6.918190 44 H 3.256684 3.977600 4.043263 10.887910 4.123886 45 H 2.505030 4.191720 2.731821 9.124720 3.742358 46 H 5.631656 6.881615 3.003822 9.653039 6.619996 47 H 6.647486 7.870051 3.484800 10.568167 7.721688 48 H 6.080346 6.861190 4.186357 11.334209 6.941887 11 12 13 14 15 11 C 0.000000 12 C 2.525053 0.000000 13 C 3.336632 1.553673 0.000000 14 C 4.762018 2.550962 1.564250 0.000000 15 C 5.833517 3.921582 2.559086 1.535411 0.000000 16 C 5.437225 2.966184 2.521809 1.506226 2.487759 17 C 7.211971 4.770222 4.811726 3.916948 4.686612 18 C 6.651804 4.352381 4.260636 3.669834 4.361314 19 C 10.305152 8.899089 8.902493 8.914163 9.277624 20 C 7.349499 5.317526 5.267858 4.932936 5.495869 21 C 8.317112 6.335221 6.496781 6.138647 6.788375 22 C 9.185906 7.409317 7.560833 7.335597 7.902870 23 C 9.189394 7.607945 7.598935 7.531711 7.942832 24 C 8.321132 6.784906 6.581418 6.591860 6.877735 25 C 7.358444 5.597872 5.332410 5.232013 5.567013 26 C 3.216633 2.511577 1.526219 2.538023 3.006112 27 C 3.580953 3.564149 2.532107 3.629928 3.685470 28 C 4.220054 4.699078 3.806070 4.780683 4.691498 29 C 4.542600 5.060204 4.349726 5.134363 5.134201 30 C 4.255350 4.381188 3.848757 4.428261 4.667719 31 C 3.599615 3.107412 2.563105 3.124956 3.631338 32 H 3.129125 4.455197 5.201350 6.626727 7.606005 33 H 1.080602 2.859969 3.521820 4.816885 5.830558 34 H 4.312286 2.637343 1.925017 2.510560 3.102121 35 H 4.890796 2.755431 2.167088 1.092521 2.155599 36 H 8.137375 5.728426 5.870727 4.953823 5.686770 37 H 8.555222 6.479454 6.781945 6.302903 7.068889 38 H 10.013916 8.261040 8.516904 8.265689 8.884570 39 H 8.574069 7.250982 6.928472 7.068250 7.214762 40 H 6.824524 5.132218 4.629173 4.609161 4.786262 41 H 3.866266 3.800724 2.722468 3.871718 3.835263 42 H 5.366255 6.104459 5.432529 6.186610 6.103297 43 H 4.921763 5.064278 4.697787 5.102223 5.381304 44 H 2.748694 1.090823 2.189078 2.815707 4.233317 45 H 3.312152 1.090551 2.180854 2.756621 4.192754 46 H 5.999128 4.214097 2.776109 2.167618 1.091814 47 H 6.795988 4.718348 3.511372 2.173253 1.092585 48 H 5.799675 4.243670 2.823014 2.173454 1.092307 16 17 18 19 20 16 C 0.000000 17 C 2.432101 0.000000 18 C 2.226413 1.365928 0.000000 19 C 7.736591 6.614951 5.704188 0.000000 20 C 3.596193 2.537575 1.474789 4.229499 0.000000 21 C 4.717045 3.035908 2.503715 3.720472 1.399703 22 C 5.972914 4.412314 3.775664 2.453975 2.420678 23 C 6.317338 5.203705 4.268155 1.436046 2.793455 24 C 5.537445 4.938048 3.764285 2.455227 2.420245 25 C 4.154599 3.755564 2.486373 3.722111 1.399242 26 C 3.866637 6.242941 5.753667 10.278333 6.758717 27 C 4.884784 7.246044 6.565724 10.526851 7.380034 28 C 6.140779 8.539155 7.919682 11.864968 8.761943 29 C 6.585649 8.989624 8.556582 12.904595 9.549831 30 C 5.872364 8.207768 7.956101 12.711696 9.085131 31 C 4.525013 6.841379 6.597617 11.465427 7.750612 32 H 6.780045 7.966943 7.062571 8.828988 7.132814 33 H 5.700983 7.616103 7.188862 11.217063 8.037720 34 H 2.481461 4.224674 3.204917 7.087588 3.796194 35 H 2.119683 4.264087 4.328120 9.794124 5.699114 36 H 3.490837 1.079674 2.207518 6.609675 2.938113 37 H 4.822420 2.754808 2.728488 4.585926 2.160050 38 H 6.860749 5.079425 4.649799 2.673079 3.404079 39 H 6.179345 5.874710 4.633345 2.675293 3.403526 40 H 3.775076 4.020375 2.684437 4.596281 2.149502 41 H 4.907960 7.152623 6.297677 9.772808 6.925308 42 H 7.651336 10.057704 9.634828 13.924530 10.622259 43 H 6.514103 8.762520 8.651964 13.599468 9.855862 44 H 3.363601 5.099489 4.955996 9.799484 6.064734 45 H 2.570055 3.919318 3.501429 8.039262 4.420386 46 H 2.772233 4.812529 4.207006 8.592376 5.106194 47 H 2.698701 4.503837 4.416059 9.461384 5.608322 48 H 3.440160 5.718013 5.414207 10.252386 6.540131 21 22 23 24 25 21 C 0.000000 22 C 1.385573 0.000000 23 C 2.407962 1.399224 0.000000 24 C 2.787039 2.424276 1.398648 0.000000 25 C 2.412895 2.787970 2.408520 1.386191 0.000000 26 C 8.012318 9.052141 9.014314 7.922931 6.718123 27 C 8.692134 9.598372 9.362280 8.159001 7.080246 28 C 10.075364 10.982261 10.724390 9.501492 8.446408 29 C 10.825142 11.831693 11.701232 10.534189 9.397796 30 C 10.295008 11.401540 11.433202 10.360119 9.134944 31 C 8.937166 10.067618 10.158350 9.135142 7.878170 32 H 7.880245 8.311933 8.044947 7.305244 6.819344 33 H 9.037151 9.991924 10.050019 9.160556 8.115509 34 H 5.110725 5.994682 5.835177 4.726571 3.549373 35 H 6.792851 8.061731 8.388441 7.536654 6.163748 36 H 2.942336 4.260803 5.270695 5.277378 4.277877 37 H 1.084641 2.134103 3.386311 3.871409 3.400322 38 H 2.147905 1.083961 2.155579 3.405553 3.871895 39 H 3.871038 3.405688 2.155061 1.084011 2.148113 40 H 3.393801 3.871540 3.392017 2.143660 1.083586 41 H 8.256290 9.047652 8.679513 7.423652 6.446594 42 H 11.903494 12.899093 12.741055 11.554605 10.439821 43 H 11.018195 12.176883 12.292364 11.266029 10.008227 44 H 7.000146 8.154195 8.478710 7.726762 6.501448 45 H 5.336876 6.428481 6.730374 6.030535 4.854764 46 H 6.465620 7.451443 7.321034 6.159136 4.928323 47 H 6.815411 7.970557 8.111150 7.135671 5.820602 48 H 7.845769 8.947519 8.940208 7.825693 6.543630 26 27 28 29 30 26 C 0.000000 27 C 1.393525 0.000000 28 C 2.406048 1.385571 0.000000 29 C 2.823991 2.428309 1.385236 0.000000 30 C 2.442497 2.786107 2.381923 1.390372 0.000000 31 C 1.394707 2.379139 2.721585 2.393541 1.384112 32 H 5.588983 5.528956 6.322425 7.096251 7.144149 33 H 3.023810 3.480640 3.855725 3.864064 3.446797 34 H 3.197693 3.607134 4.991970 5.875994 5.636103 35 H 2.754826 4.036850 4.995668 5.051045 4.095085 36 H 7.296106 8.320882 9.608741 10.028329 9.201687 37 H 8.305302 9.125391 10.493542 11.128369 10.474039 38 H 10.022490 10.613265 11.997753 12.816786 12.340955 39 H 8.154247 8.206745 9.497234 10.623163 10.590193 40 H 5.914919 6.162782 7.507618 8.508313 8.336454 41 H 2.145052 1.081632 2.146789 3.402989 3.867632 42 H 3.906948 3.403544 2.146329 1.083171 2.163018 43 H 3.409394 3.869069 3.378801 2.163071 1.083479 44 H 2.742122 3.978634 4.912115 4.969499 4.043582 45 H 3.460851 4.470142 5.690295 6.118079 5.425899 46 H 3.332957 3.680899 4.777371 5.484306 5.256244 47 H 4.013245 4.746119 5.673327 5.998706 5.435541 48 H 2.670726 3.206782 3.962169 4.280346 3.887619 31 32 33 34 35 31 C 0.000000 32 H 6.439376 0.000000 33 H 2.994048 4.160185 0.000000 34 H 4.436748 4.953806 4.880516 0.000000 35 H 2.819291 7.125996 4.743062 3.509940 0.000000 36 H 7.838014 8.775825 8.548821 5.263594 5.209434 37 H 9.094851 8.332776 9.212033 5.639277 6.803572 38 H 10.992843 9.053412 10.825970 7.014359 8.929201 39 H 9.440674 7.361063 9.436538 5.011199 8.075685 40 H 7.137041 6.476387 7.538093 2.776227 5.624056 41 H 3.366582 5.174918 4.046725 3.163918 4.519905 42 H 3.386850 7.860356 4.626226 6.928846 6.059039 43 H 2.134961 7.939566 3.984793 6.557968 4.567215 44 H 2.809863 5.157838 2.720558 3.624607 2.575038 45 H 4.109250 4.588653 3.807004 2.528590 3.066306 46 H 4.263242 7.366524 6.151097 2.671095 3.060887 47 H 4.439923 8.572600 6.761849 3.919016 2.516865 48 H 3.085710 7.837859 5.633254 3.762645 2.474317 36 37 38 39 40 36 H 0.000000 37 H 2.338276 0.000000 38 H 4.727930 2.459891 0.000000 39 H 6.287889 4.955361 4.299529 0.000000 40 H 4.742974 4.295670 4.955473 2.474565 0.000000 41 H 8.228334 8.801302 10.084819 7.368853 5.484626 42 H 11.092429 12.211509 13.888531 11.603248 9.530788 43 H 9.706879 11.113058 13.084254 11.548877 9.251656 44 H 5.990026 6.998961 8.950059 8.253393 6.082962 45 H 4.825412 5.436165 7.239984 6.608393 4.563969 46 H 5.823894 6.904152 8.479700 6.379535 4.038243 47 H 5.396285 7.008748 8.906546 7.545421 5.146841 48 H 6.716033 8.127198 9.938997 8.087323 5.699848 41 42 43 44 45 41 H 0.000000 42 H 4.287199 0.000000 43 H 4.950664 2.521031 0.000000 44 H 4.460331 5.965955 4.524025 0.000000 45 H 4.538970 7.172950 6.080327 1.773376 0.000000 46 H 3.519517 6.445620 6.091317 4.761689 4.401849 47 H 4.914022 6.919827 6.017097 4.919059 4.847797 48 H 3.562778 5.182931 4.587402 4.429206 4.751767 46 47 48 46 H 0.000000 47 H 1.776674 0.000000 48 H 1.773576 1.771998 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): 0.2327625 0.0729498 0.0654669 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 3126.5803670482 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5379162782 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1066 RedAO= T EigKep= 1.31D-06 NBF= 1066 NBsUse= 1059 1.00D-06 EigRej= 7.90D-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= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 361. Iteration 1 A*A^-1 deviation from orthogonality is 3.69D-15 for 1286 223. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2040. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 1286 223. Error on total polarization charges = 0.01135 SCF Done: E(RwB97XD) = -1795.38739101 A.U. after 16 cycles NFock= 16 Conv=0.58D-08 -V/T= 2.0034 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 0.12572356D+03 NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 2.2280, EpsInf= 2.1319) Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 361. Iteration 1 A*A^-1 deviation from orthogonality is 3.69D-15 for 1286 223. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2040. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 1286 223. 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 7 New state 3 was old state 4 New state 4 was old state 14 New state 5 was old state 2 New state 6 was old state 10 New state 7 was old state 19 New state 8 was old state 9 New state 9 was old state 37 New state 10 was old state 3 Iteration 2 Dimension 60 NMult 40 NNew 20 New state 5 was old state 6 New state 6 was old state 5 New state 8 was old state 9 New state 9 was old state 11 Iteration 3 Dimension 80 NMult 60 NNew 20 Iteration 4 Dimension 100 NMult 80 NNew 20 New state 5 was old state 6 New state 6 was old state 5 Iteration 5 Dimension 120 NMult 100 NNew 20 Iteration 6 Dimension 140 NMult 120 NNew 20 Iteration 7 Dimension 154 NMult 140 NNew 14 Iteration 8 Dimension 164 NMult 154 NNew 10 Iteration 9 Dimension 174 NMult 164 NNew 10 Iteration 10 Dimension 180 NMult 174 NNew 6 Iteration 11 Dimension 182 NMult 180 NNew 2 Iteration 12 Dimension 184 NMult 182 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 -1.9189 1.0257 -1.4046 6.7070 0.7540 2 0.0022 -0.1768 0.6849 0.5003 0.0604 3 -0.2208 0.6456 -1.1705 1.8357 0.2349 4 -0.0308 -0.2754 0.5032 0.3300 0.0426 5 0.0983 0.1027 -0.2421 0.0788 0.0110 6 -0.0374 0.0443 0.3457 0.1229 0.0175 7 0.6365 -0.4717 0.3951 0.7837 0.1137 8 0.8122 -0.1234 -1.3322 2.4495 0.3617 9 0.3166 -0.1414 -0.0160 0.1205 0.0179 10 0.0369 -0.3931 0.7108 0.6611 0.1023 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.3236 -0.1724 0.2363 0.1903 0.7523 2 -0.0001 0.0321 -0.1237 0.0163 0.0601 3 0.0417 -0.1245 0.2264 0.0685 0.2380 4 0.0074 0.0530 -0.0974 0.0123 0.0425 5 -0.0206 -0.0219 0.0505 0.0035 0.0110 6 0.0089 -0.0066 -0.0729 0.0054 0.0169 7 -0.1392 0.1031 -0.0864 0.0375 0.1148 8 -0.1799 0.0287 0.2965 0.1211 0.3644 9 -0.0706 0.0318 0.0048 0.0060 0.0180 10 -0.0084 0.0925 -0.1651 0.0359 0.1031 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 5.6420 5.1255 -3.8954 2 -2.1001 -0.2971 -0.1101 3 4.8787 1.0430 -0.5005 4 -2.4065 -1.2145 -0.6271 5 0.4845 -0.0268 -0.4506 6 -0.4350 0.4139 0.0105 7 -2.9569 -2.6846 1.5429 8 2.9023 -4.0348 2.2050 9 -0.6610 -1.4970 0.9186 10 -3.1690 -0.7077 0.3874 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0119 -4.1650 8.1067 3.6787 5.8411 -0.1366 2 -0.0919 0.9260 -3.6896 0.0895 -0.1804 -1.1419 3 0.8015 -3.9071 3.6201 0.3670 0.5003 2.5584 4 -0.8329 1.1223 -3.0485 0.8321 -0.5501 0.0812 5 -0.1493 -0.6944 1.3859 -0.4267 -0.2193 0.5824 6 0.0132 -0.2256 -2.5427 0.1403 0.0730 -0.8265 7 -0.6785 2.4746 -2.3011 -1.3034 -2.6416 0.6165 8 -0.2300 0.3605 9.1451 -1.9450 -2.7234 4.4106 9 -0.1653 0.7610 1.8031 -1.0529 -0.8318 -0.1780 10 0.4468 2.9585 -3.9987 -0.0728 -0.0478 -1.4481 <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 1 151.4065 -16.0706 -43.3118 30.6747 89.66 2 -2.3528 48.8858 -29.7377 5.5984 89.09 3 -180.1788 209.8363 -175.6388 -48.6605 91.73 4 -100.7928 227.8352 -204.7350 -25.8975 93.97 5 -81.9586 -39.1927 12.4933 -36.2193 145.73 6 -21.8804 -2.9884 0.4913 -8.1259 99.59 7 -40.8296 129.5159 -84.3012 1.4617 89.91 8 63.0664 -136.1196 123.8511 16.9326 89.52 9 -34.6206 109.0543 -63.4609 3.6576 88.64 10 -172.2077 -56.6944 -84.5005 -104.4676 99.55 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 7656.0321 -3717.6650 -3869.1762 23.0636 2 3.3364 -37.1389 53.3113 6.5030 3 761.7949 -476.1525 -414.2531 -42.8702 4 -52.3901 -236.4812 223.1609 -21.9035 5 -33.6782 1.9476 -77.1248 -36.2851 6 -11.4929 -12.9756 -2.5787 -9.0157 7 1330.9678 -895.4425 -431.0277 1.4992 8 -1666.9829 -351.9874 2077.2663 19.4320 9 147.9810 -149.7351 10.3827 2.8762 10 82.7085 -196.7435 -194.7079 -102.9143 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.6210 -0.1768 -0.3318 1.1297 0.7531 2 -0.0000 -0.0057 -0.0847 0.0904 0.0602 3 -0.0092 -0.0804 -0.2651 0.3547 0.2364 4 -0.0002 -0.0146 -0.0490 0.0638 0.0425 5 -0.0020 -0.0022 -0.0122 0.0165 0.0110 6 -0.0003 -0.0003 -0.0252 0.0258 0.0172 7 -0.0886 -0.0486 -0.0341 0.1714 0.1143 8 -0.1461 -0.0035 -0.3949 0.5446 0.3631 9 -0.0223 -0.0045 -0.0001 0.0269 0.0179 10 -0.0003 -0.0364 -0.1174 0.1540 0.1027 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 4.5886 eV 270.20 nm f=0.7540 =0.000 113 -> 114 0.67700 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-DFT) = -1795.21876396 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 4.9289 eV 251.55 nm f=0.0604 =0.000 109 -> 114 0.49936 113 -> 115 0.32782 113 -> 116 -0.16242 113 -> 117 0.21431 113 -> 118 -0.10372 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 5.2223 eV 237.41 nm f=0.2349 =0.000 109 -> 114 0.14011 110 -> 120 -0.18276 112 -> 115 0.15957 112 -> 116 0.44820 112 -> 117 0.10216 113 -> 115 -0.33985 113 -> 117 0.12687 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 5.2679 eV 235.36 nm f=0.0426 =0.000 109 -> 114 -0.17925 110 -> 120 -0.15835 112 -> 115 0.15225 112 -> 116 0.31748 113 -> 115 0.41738 113 -> 116 -0.10489 113 -> 117 -0.19841 113 -> 118 0.11167 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 5.6981 eV 217.59 nm f=0.0110 =0.000 103 -> 114 -0.15839 103 -> 115 -0.19217 105 -> 114 0.26970 105 -> 115 0.36779 105 -> 117 -0.15143 106 -> 114 0.18865 106 -> 115 0.21136 107 -> 115 0.10061 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 5.8177 eV 213.12 nm f=0.0175 =0.000 113 -> 118 0.25909 113 -> 119 -0.22013 113 -> 122 -0.22536 113 -> 123 -0.18141 113 -> 124 -0.25303 113 -> 125 0.12785 113 -> 127 0.17675 113 -> 130 0.10834 113 -> 131 0.14559 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 5.9237 eV 209.30 nm f=0.1137 =0.000 104 -> 114 0.10766 104 -> 115 0.20628 105 -> 114 0.11820 106 -> 114 -0.31120 107 -> 114 0.33666 109 -> 114 -0.16239 110 -> 114 0.19151 112 -> 114 -0.12520 113 -> 117 0.18373 113 -> 133 -0.11265 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 6.0267 eV 205.72 nm f=0.3617 =0.000 106 -> 114 0.10264 107 -> 114 -0.14873 109 -> 114 -0.33109 110 -> 115 -0.10134 110 -> 116 -0.11675 112 -> 120 -0.14370 113 -> 115 0.10241 113 -> 116 -0.19204 113 -> 117 0.38821 113 -> 119 -0.13543 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 6.0543 eV 204.79 nm f=0.0179 =0.000 109 -> 114 -0.10486 110 -> 115 0.14978 110 -> 116 0.37609 112 -> 120 0.41126 112 -> 123 0.10842 113 -> 117 0.15423 113 -> 120 -0.10145 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 6.3128 eV 196.40 nm f=0.1023 =0.000 101 -> 114 0.12360 103 -> 114 -0.18524 104 -> 114 0.19616 105 -> 114 0.32455 105 -> 115 -0.22557 105 -> 133 -0.12581 106 -> 114 0.22240 106 -> 115 -0.17170 110 -> 115 0.10304 112 -> 115 -0.11678 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.07885 -24.84343 -24.83134 -19.25923 -14.52822 Alpha occ. eigenvalues -- -14.46292 -14.46260 -14.44390 -14.43015 -10.39289 Alpha occ. eigenvalues -- -10.38802 -10.38451 -10.38283 -10.35617 -10.35371 Alpha occ. eigenvalues -- -10.34623 -10.34460 -10.34055 -10.33806 -10.33389 Alpha occ. eigenvalues -- -10.33350 -10.32944 -10.32851 -10.32336 -10.32221 Alpha occ. eigenvalues -- -10.31816 -10.31721 -10.31538 -10.31344 -10.31078 Alpha occ. eigenvalues -- -10.28921 -8.11870 -6.06679 -6.06317 -6.06027 Alpha occ. eigenvalues -- -1.35578 -1.34664 -1.19461 -1.15595 -1.10181 Alpha occ. eigenvalues -- -1.02428 -1.01632 -0.99602 -0.99539 -0.95588 Alpha occ. eigenvalues -- -0.94030 -0.92803 -0.91434 -0.89152 -0.88025 Alpha occ. eigenvalues -- -0.87124 -0.85178 -0.84408 -0.78439 -0.77034 Alpha occ. eigenvalues -- -0.75555 -0.74482 -0.73692 -0.72803 -0.71515 Alpha occ. eigenvalues -- -0.69972 -0.69810 -0.66909 -0.66698 -0.65305 Alpha occ. eigenvalues -- -0.64492 -0.64124 -0.62763 -0.62144 -0.60455 Alpha occ. eigenvalues -- -0.59436 -0.58987 -0.58242 -0.57504 -0.57331 Alpha occ. eigenvalues -- -0.56242 -0.56102 -0.55027 -0.54710 -0.54404 Alpha occ. eigenvalues -- -0.53623 -0.53422 -0.53101 -0.52682 -0.52308 Alpha occ. eigenvalues -- -0.51183 -0.50788 -0.50399 -0.49786 -0.48873 Alpha occ. eigenvalues -- -0.48222 -0.47651 -0.47415 -0.46786 -0.46369 Alpha occ. eigenvalues -- -0.46037 -0.45790 -0.45003 -0.44474 -0.43854 Alpha occ. eigenvalues -- -0.42950 -0.42621 -0.39683 -0.39336 -0.38218 Alpha occ. eigenvalues -- -0.37897 -0.37673 -0.37381 -0.36193 -0.35583 Alpha occ. eigenvalues -- -0.34731 -0.33440 -0.31866 Alpha virt. eigenvalues -- -0.01757 0.01454 0.02533 0.03137 0.03361 Alpha virt. eigenvalues -- 0.03866 0.04394 0.04484 0.04757 0.05003 Alpha virt. eigenvalues -- 0.05275 0.05858 0.06217 0.06576 0.06846 Alpha virt. eigenvalues -- 0.07050 0.07123 0.07335 0.07752 0.08068 Alpha virt. eigenvalues -- 0.08653 0.08891 0.09268 0.09321 0.09714 Alpha virt. eigenvalues -- 0.09936 0.10140 0.10564 0.10702 0.11231 Alpha virt. eigenvalues -- 0.11806 0.11878 0.12116 0.12576 0.12816 Alpha virt. eigenvalues -- 0.12934 0.13281 0.13445 0.13907 0.14104 Alpha virt. eigenvalues -- 0.14136 0.14454 0.14888 0.15034 0.15227 Alpha virt. eigenvalues -- 0.15273 0.15511 0.15858 0.16086 0.16388 Alpha virt. eigenvalues -- 0.16464 0.16808 0.17143 0.17261 0.17397 Alpha virt. eigenvalues -- 0.17491 0.17670 0.17811 0.17992 0.18125 Alpha virt. eigenvalues -- 0.18318 0.18561 0.18886 0.19259 0.19375 Alpha virt. eigenvalues -- 0.19474 0.19562 0.19631 0.19908 0.20124 Alpha virt. eigenvalues -- 0.20607 0.20830 0.20986 0.21181 0.21306 Alpha virt. eigenvalues -- 0.21654 0.21812 0.22122 0.22317 0.22491 Alpha virt. eigenvalues -- 0.22830 0.23189 0.23314 0.23388 0.23610 Alpha virt. eigenvalues -- 0.23950 0.24254 0.24286 0.24519 0.24660 Alpha virt. eigenvalues -- 0.25031 0.25258 0.25439 0.25825 0.26203 Alpha virt. eigenvalues -- 0.26315 0.26461 0.26715 0.27037 0.27199 Alpha virt. eigenvalues -- 0.27286 0.27533 0.27940 0.28182 0.28563 Alpha virt. eigenvalues -- 0.28849 0.29076 0.29178 0.29375 0.29903 Alpha virt. eigenvalues -- 0.30114 0.30321 0.30489 0.30711 0.31055 Alpha virt. eigenvalues -- 0.31335 0.31478 0.31560 0.31722 0.31954 Alpha virt. eigenvalues -- 0.32189 0.32348 0.32387 0.32707 0.32710 Alpha virt. eigenvalues -- 0.32975 0.33253 0.33403 0.33652 0.33787 Alpha virt. eigenvalues -- 0.34149 0.34196 0.34443 0.34543 0.34806 Alpha virt. eigenvalues -- 0.35105 0.35284 0.35574 0.35705 0.36000 Alpha virt. eigenvalues -- 0.36111 0.36393 0.36699 0.36903 0.37163 Alpha virt. eigenvalues -- 0.37421 0.37514 0.38020 0.38329 0.38513 Alpha virt. eigenvalues -- 0.39180 0.39353 0.39492 0.39904 0.40202 Alpha virt. eigenvalues -- 0.40307 0.40537 0.40957 0.41381 0.41559 Alpha virt. eigenvalues -- 0.42144 0.42203 0.42365 0.42937 0.42955 Alpha virt. eigenvalues -- 0.43417 0.44013 0.44123 0.44328 0.45080 Alpha virt. eigenvalues -- 0.45130 0.45345 0.45874 0.46363 0.46708 Alpha virt. eigenvalues -- 0.47140 0.47525 0.47630 0.47845 0.48199 Alpha virt. eigenvalues -- 0.48335 0.48535 0.48759 0.49164 0.49476 Alpha virt. eigenvalues -- 0.49929 0.50322 0.50663 0.50984 0.51858 Alpha virt. eigenvalues -- 0.51910 0.52079 0.52255 0.52732 0.53046 Alpha virt. eigenvalues -- 0.53324 0.53869 0.53968 0.54167 0.54755 Alpha virt. eigenvalues -- 0.54829 0.54935 0.55369 0.56147 0.56220 Alpha virt. eigenvalues -- 0.56415 0.56640 0.56890 0.57743 0.57877 Alpha virt. eigenvalues -- 0.58165 0.58549 0.58835 0.59297 0.59561 Alpha virt. eigenvalues -- 0.60025 0.60470 0.60687 0.61163 0.61565 Alpha virt. eigenvalues -- 0.62007 0.62080 0.62844 0.63072 0.63304 Alpha virt. eigenvalues -- 0.63586 0.63772 0.64733 0.65022 0.65254 Alpha virt. eigenvalues -- 0.65667 0.66005 0.66371 0.66716 0.66934 Alpha virt. eigenvalues -- 0.67083 0.67321 0.67751 0.68344 0.68726 Alpha virt. eigenvalues -- 0.69072 0.69379 0.69438 0.70302 0.70556 Alpha virt. eigenvalues -- 0.70627 0.71145 0.71478 0.71852 0.72004 Alpha virt. eigenvalues -- 0.72433 0.72722 0.72834 0.73323 0.73579 Alpha virt. eigenvalues -- 0.74008 0.74550 0.74600 0.74904 0.75225 Alpha virt. eigenvalues -- 0.75406 0.75780 0.76101 0.76380 0.76804 Alpha virt. eigenvalues -- 0.77281 0.77832 0.78101 0.78145 0.78960 Alpha virt. eigenvalues -- 0.79490 0.79783 0.80070 0.80243 0.80670 Alpha virt. eigenvalues -- 0.81049 0.81301 0.81371 0.81477 0.81981 Alpha virt. eigenvalues -- 0.82020 0.82678 0.82932 0.83444 0.83553 Alpha virt. eigenvalues -- 0.83822 0.84027 0.84561 0.84861 0.84967 Alpha virt. eigenvalues -- 0.85293 0.85913 0.85920 0.86628 0.86735 Alpha virt. eigenvalues -- 0.87108 0.87477 0.87796 0.88493 0.88609 Alpha virt. eigenvalues -- 0.88734 0.89131 0.89389 0.89621 0.89958 Alpha virt. eigenvalues -- 0.90310 0.90880 0.91093 0.91286 0.91585 Alpha virt. eigenvalues -- 0.92259 0.92387 0.93079 0.93334 0.93791 Alpha virt. eigenvalues -- 0.94359 0.94842 0.95059 0.95535 0.95640 Alpha virt. eigenvalues -- 0.95893 0.96405 0.96671 0.96843 0.96986 Alpha virt. eigenvalues -- 0.97445 0.97526 0.97615 0.97989 0.98522 Alpha virt. eigenvalues -- 0.98653 0.98992 0.99647 0.99992 1.00407 Alpha virt. eigenvalues -- 1.00625 1.00930 1.01393 1.01903 1.02302 Alpha virt. eigenvalues -- 1.02487 1.02772 1.03017 1.03165 1.03611 Alpha virt. eigenvalues -- 1.04069 1.04542 1.05085 1.05252 1.05483 Alpha virt. eigenvalues -- 1.05999 1.06416 1.06879 1.07181 1.07351 Alpha virt. eigenvalues -- 1.07584 1.08115 1.08470 1.08948 1.09451 Alpha virt. eigenvalues -- 1.10087 1.10280 1.10798 1.11118 1.11617 Alpha virt. eigenvalues -- 1.12437 1.12694 1.12894 1.13175 1.13451 Alpha virt. eigenvalues -- 1.13897 1.14710 1.14965 1.15232 1.15773 Alpha virt. eigenvalues -- 1.16407 1.17193 1.17670 1.17979 1.18401 Alpha virt. eigenvalues -- 1.18820 1.19257 1.19478 1.20155 1.20311 Alpha virt. eigenvalues -- 1.20978 1.21924 1.22828 1.23240 1.23990 Alpha virt. eigenvalues -- 1.24165 1.24378 1.25059 1.25514 1.26268 Alpha virt. eigenvalues -- 1.26437 1.26674 1.27450 1.27813 1.28313 Alpha virt. eigenvalues -- 1.29048 1.29194 1.29780 1.30392 1.30599 Alpha virt. eigenvalues -- 1.31397 1.31978 1.32494 1.32996 1.33336 Alpha virt. eigenvalues -- 1.33872 1.34584 1.35081 1.35494 1.36029 Alpha virt. eigenvalues -- 1.37253 1.37551 1.37920 1.38596 1.38809 Alpha virt. eigenvalues -- 1.39808 1.40478 1.41548 1.41682 1.42480 Alpha virt. eigenvalues -- 1.42615 1.43130 1.43428 1.44075 1.44608 Alpha virt. eigenvalues -- 1.44794 1.46759 1.47123 1.47527 1.47980 Alpha virt. eigenvalues -- 1.48499 1.49354 1.49482 1.50210 1.50438 Alpha virt. eigenvalues -- 1.51119 1.51856 1.51913 1.52227 1.52308 Alpha virt. eigenvalues -- 1.53167 1.53727 1.54642 1.54786 1.55403 Alpha virt. eigenvalues -- 1.55904 1.56392 1.57123 1.57484 1.58089 Alpha virt. eigenvalues -- 1.58255 1.59489 1.60086 1.60348 1.60561 Alpha virt. eigenvalues -- 1.61092 1.61562 1.62349 1.64247 1.64556 Alpha virt. eigenvalues -- 1.65531 1.65819 1.66088 1.66136 1.67815 Alpha virt. eigenvalues -- 1.68245 1.68526 1.69653 1.71106 1.71789 Alpha virt. eigenvalues -- 1.72761 1.73410 1.74856 1.75241 1.75451 Alpha virt. eigenvalues -- 1.76380 1.77061 1.77539 1.79122 1.79632 Alpha virt. eigenvalues -- 1.80122 1.80896 1.81269 1.81898 1.82413 Alpha virt. eigenvalues -- 1.83975 1.84954 1.86048 1.86216 1.87268 Alpha virt. eigenvalues -- 1.87692 1.88119 1.88792 1.89780 1.90333 Alpha virt. eigenvalues -- 1.91712 1.92562 1.93196 1.94388 1.95012 Alpha virt. eigenvalues -- 1.95975 1.96173 1.97045 1.97177 1.98393 Alpha virt. eigenvalues -- 1.98692 1.99210 2.01182 2.02398 2.04011 Alpha virt. eigenvalues -- 2.04618 2.05031 2.07280 2.07963 2.08121 Alpha virt. eigenvalues -- 2.08669 2.09797 2.10592 2.10814 2.12942 Alpha virt. eigenvalues -- 2.13056 2.13865 2.14495 2.14845 2.15805 Alpha virt. eigenvalues -- 2.16811 2.17422 2.18217 2.18854 2.19286 Alpha virt. eigenvalues -- 2.20046 2.21569 2.23181 2.23858 2.24549 Alpha virt. eigenvalues -- 2.24870 2.26037 2.27236 2.27280 2.28644 Alpha virt. eigenvalues -- 2.29986 2.31578 2.33292 2.33779 2.35520 Alpha virt. eigenvalues -- 2.35867 2.37659 2.38759 2.39033 2.39620 Alpha virt. eigenvalues -- 2.41470 2.42552 2.43914 2.44737 2.45394 Alpha virt. eigenvalues -- 2.46004 2.47217 2.48263 2.49254 2.49744 Alpha virt. eigenvalues -- 2.50837 2.53036 2.53527 2.54167 2.55830 Alpha virt. eigenvalues -- 2.56184 2.58295 2.58591 2.59604 2.61169 Alpha virt. eigenvalues -- 2.62107 2.62340 2.63067 2.63869 2.64282 Alpha virt. eigenvalues -- 2.65622 2.67263 2.68452 2.69416 2.70313 Alpha virt. eigenvalues -- 2.72362 2.73505 2.74581 2.76031 2.76411 Alpha virt. eigenvalues -- 2.77593 2.78342 2.79602 2.82863 2.83516 Alpha virt. eigenvalues -- 2.85649 2.87531 2.88001 2.91735 2.91849 Alpha virt. eigenvalues -- 2.93105 2.94091 2.97193 2.97709 2.98183 Alpha virt. eigenvalues -- 2.98413 2.98766 2.99844 3.00367 3.01165 Alpha virt. eigenvalues -- 3.01442 3.02488 3.03415 3.03722 3.04755 Alpha virt. eigenvalues -- 3.05170 3.05439 3.06712 3.07093 3.07957 Alpha virt. eigenvalues -- 3.10434 3.11469 3.12555 3.12707 3.13439 Alpha virt. eigenvalues -- 3.15616 3.16077 3.17815 3.18618 3.19697 Alpha virt. eigenvalues -- 3.19801 3.21477 3.22336 3.22471 3.23172 Alpha virt. eigenvalues -- 3.23759 3.24383 3.26142 3.26774 3.27472 Alpha virt. eigenvalues -- 3.28021 3.28464 3.30252 3.31345 3.31846 Alpha virt. eigenvalues -- 3.33247 3.34004 3.35349 3.35763 3.36623 Alpha virt. eigenvalues -- 3.37777 3.38208 3.38525 3.39770 3.40098 Alpha virt. eigenvalues -- 3.42144 3.42369 3.42663 3.43652 3.44548 Alpha virt. eigenvalues -- 3.45011 3.45321 3.45651 3.47090 3.48565 Alpha virt. eigenvalues -- 3.48735 3.49242 3.49579 3.49909 3.50294 Alpha virt. eigenvalues -- 3.51011 3.51547 3.52426 3.52901 3.53000 Alpha virt. eigenvalues -- 3.53851 3.54361 3.54969 3.55666 3.56361 Alpha virt. eigenvalues -- 3.56714 3.57220 3.57554 3.58119 3.58523 Alpha virt. eigenvalues -- 3.59293 3.60819 3.61181 3.61504 3.62237 Alpha virt. eigenvalues -- 3.63005 3.63777 3.64413 3.64747 3.65929 Alpha virt. eigenvalues -- 3.66400 3.67093 3.67789 3.68018 3.68532 Alpha virt. eigenvalues -- 3.69147 3.69377 3.69631 3.70554 3.70803 Alpha virt. eigenvalues -- 3.71824 3.72147 3.72590 3.73227 3.74117 Alpha virt. eigenvalues -- 3.74346 3.74796 3.75380 3.76560 3.76623 Alpha virt. eigenvalues -- 3.77407 3.78376 3.78439 3.78762 3.79667 Alpha virt. eigenvalues -- 3.80408 3.80550 3.80911 3.81638 3.82763 Alpha virt. eigenvalues -- 3.82864 3.84185 3.85648 3.86241 3.86610 Alpha virt. eigenvalues -- 3.87038 3.87324 3.87785 3.89092 3.90110 Alpha virt. eigenvalues -- 3.90574 3.91791 3.92728 3.93481 3.94108 Alpha virt. eigenvalues -- 3.94786 3.96237 3.96540 3.97224 3.97464 Alpha virt. eigenvalues -- 3.98701 3.98954 4.00207 4.01458 4.01602 Alpha virt. eigenvalues -- 4.02568 4.04273 4.06031 4.07422 4.07871 Alpha virt. eigenvalues -- 4.09875 4.10475 4.11706 4.11996 4.13099 Alpha virt. eigenvalues -- 4.13808 4.15090 4.15865 4.16065 4.17122 Alpha virt. eigenvalues -- 4.17559 4.17843 4.18700 4.20134 4.21209 Alpha virt. eigenvalues -- 4.22128 4.22641 4.24806 4.25513 4.26345 Alpha virt. eigenvalues -- 4.27602 4.28775 4.29362 4.31177 4.32726 Alpha virt. eigenvalues -- 4.34524 4.34812 4.40071 4.41774 4.42459 Alpha virt. eigenvalues -- 4.45986 4.49147 4.51422 4.53662 4.60624 Alpha virt. eigenvalues -- 4.61028 4.61978 4.63943 4.66440 4.68862 Alpha virt. eigenvalues -- 4.75077 4.77740 4.79055 4.85442 4.89213 Alpha virt. eigenvalues -- 4.90701 4.91740 4.91847 4.93680 4.95812 Alpha virt. eigenvalues -- 4.99460 5.06399 5.09035 5.12268 5.12690 Alpha virt. eigenvalues -- 5.15949 5.16504 5.17360 5.20070 5.20934 Alpha virt. eigenvalues -- 5.21854 5.22988 5.24652 5.26823 5.28779 Alpha virt. eigenvalues -- 5.31232 5.32173 5.36811 5.38698 5.39677 Alpha virt. eigenvalues -- 5.41881 5.44499 5.47272 5.51690 5.57702 Alpha virt. eigenvalues -- 5.62758 5.64610 5.71301 5.73248 5.79832 Alpha virt. eigenvalues -- 5.85138 5.90589 6.05719 6.07568 6.47726 Alpha virt. eigenvalues -- 6.54611 6.62440 6.73685 6.89793 6.95320 Alpha virt. eigenvalues -- 7.10382 7.23210 7.27485 7.38795 7.61896 Alpha virt. eigenvalues -- 8.26907 8.35066 8.35906 8.36660 8.39174 Alpha virt. eigenvalues -- 8.39863 8.44562 8.45000 8.46603 8.47244 Alpha virt. eigenvalues -- 8.49312 8.50773 8.51608 8.52643 8.53079 Alpha virt. eigenvalues -- 8.55820 8.58228 8.59182 8.59570 8.60533 Alpha virt. eigenvalues -- 8.61200 8.61790 8.63005 8.64410 8.65152 Alpha virt. eigenvalues -- 8.66130 8.67513 8.68227 8.69272 8.71806 Alpha virt. eigenvalues -- 8.75378 8.76318 8.76735 8.78501 8.79714 Alpha virt. eigenvalues -- 8.80986 8.81168 8.84211 8.85414 8.86058 Alpha virt. eigenvalues -- 8.87281 8.88586 8.89427 8.91771 8.94024 Alpha virt. eigenvalues -- 8.94754 8.97075 8.98237 9.00947 9.01632 Alpha virt. eigenvalues -- 9.05428 9.08149 9.18413 9.25279 9.29139 Alpha virt. eigenvalues -- 9.31840 9.35637 9.38702 9.61234 9.68988 Alpha virt. eigenvalues -- 9.86610 9.91099 17.48195 17.87208 17.98812 Alpha virt. eigenvalues -- 23.83663 23.87134 23.99057 24.04898 24.11691 Alpha virt. eigenvalues -- 24.14071 24.15840 24.16859 24.17357 24.19557 Alpha virt. eigenvalues -- 24.20359 24.21133 24.22556 24.24260 24.27592 Alpha virt. eigenvalues -- 24.29544 24.31756 24.32467 24.33785 24.38248 Alpha virt. eigenvalues -- 24.39064 24.42778 35.75690 35.77027 35.87410 Alpha virt. eigenvalues -- 35.88288 36.01567 50.32219 67.01787 67.05285 Alpha virt. eigenvalues -- 189.57588 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 18.806243 -0.006805 0.000006 0.018835 -0.015400 -0.002625 2 F -0.006805 9.252860 0.000167 -0.003650 -0.000717 -0.001226 3 F 0.000006 0.000167 9.307214 0.002921 0.000777 0.000117 4 O 0.018835 -0.003650 0.002921 8.452426 0.053191 -0.033090 5 N -0.015400 -0.000717 0.000777 0.053191 6.657012 -0.147211 6 N -0.002625 -0.001226 0.000117 -0.033090 -0.147211 7.262650 7 N 0.000343 -0.000368 0.001189 -0.004558 0.049464 -0.026168 8 N -0.224815 0.000009 -0.000023 0.018000 -0.007958 0.005932 9 N 0.000051 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.005699 -0.002348 0.001268 0.013171 -0.009655 0.318229 11 C -0.012263 -0.006035 -0.014313 -0.036320 0.255020 -0.142825 12 C 0.179731 -0.070109 -0.000890 0.007235 -0.377376 -0.081091 13 C 0.134950 -0.108333 -0.035760 0.124022 -0.094649 -0.003097 14 C 0.224578 -0.025049 0.003908 -0.040274 -0.013857 -0.020086 15 C -0.143476 -0.029469 -0.003159 0.086292 -0.003847 0.002322 16 C -1.499879 0.025306 0.000161 0.031724 0.012315 -0.003385 17 C -3.225403 -0.002097 -0.000003 -0.054507 0.013354 0.015426 18 C 2.771501 0.005175 0.000014 -0.019711 -0.002890 -0.010134 19 C -0.015268 -0.000000 -0.000000 -0.000280 -0.000138 0.000122 20 C 0.281973 -0.000031 -0.000001 0.002822 -0.002504 0.002699 21 C -0.208322 -0.000018 -0.000000 -0.001261 -0.000081 0.002417 22 C -0.034211 -0.000002 -0.000000 0.001902 -0.000642 0.000803 23 C -0.032874 -0.000001 0.000000 0.000527 -0.000636 0.000236 24 C -0.056718 0.000000 0.000001 -0.003173 0.002488 -0.002329 25 C 0.315439 0.000108 -0.000002 0.026846 -0.002102 -0.008284 26 C -0.049075 0.026394 -0.074511 -0.085542 0.050454 0.090246 27 C 0.046136 0.016778 -0.037843 -0.066713 0.140442 0.039431 28 C 0.019650 -0.000437 0.334005 0.075027 0.050863 -0.007347 29 C -0.006127 0.081877 -0.192388 0.031412 0.022800 0.014503 30 C -0.023129 -0.011686 0.034247 -0.009356 0.044148 -0.018912 31 C -0.098175 0.161344 0.014591 -0.048887 0.101110 -0.012304 32 H 0.000385 -0.000048 -0.000030 0.001317 0.013877 -0.047143 33 H -0.000414 0.002685 -0.001923 -0.002021 -0.074531 0.008685 34 H 0.006536 -0.001421 0.000495 0.037036 -0.071795 0.101219 35 H -0.158856 0.018382 0.000172 -0.014717 -0.004530 -0.006244 36 H -0.188053 -0.000042 -0.000000 -0.000109 -0.000722 0.000514 37 H 0.011242 0.000004 0.000000 -0.000374 0.000279 -0.000189 38 H 0.000488 -0.000000 -0.000000 0.000037 0.000002 0.000014 39 H 0.000069 0.000000 -0.000000 -0.000277 -0.000080 0.000383 40 H 0.001256 0.000049 -0.000008 0.004477 0.003531 -0.007275 41 H -0.000523 -0.001384 -0.025992 -0.005833 0.010813 -0.014230 42 H 0.000026 -0.001220 -0.014329 -0.000454 0.000069 -0.000161 43 H 0.000993 -0.025156 -0.001125 0.000122 -0.001173 0.000122 44 H -0.007635 0.006165 -0.000102 0.009001 0.024701 -0.009708 45 H -0.082400 -0.003071 0.000030 -0.006089 -0.089703 0.029668 46 H -0.006125 -0.001702 0.000591 -0.014470 -0.002576 0.001917 47 H 0.003190 0.000575 -0.000178 -0.001179 -0.000259 0.000339 48 H 0.003419 0.002396 -0.001126 0.004309 0.001643 -0.001712 7 8 9 10 11 12 1 S 0.000343 -0.224815 0.000051 0.005699 -0.012263 0.179731 2 F -0.000368 0.000009 0.000000 -0.002348 -0.006035 -0.070109 3 F 0.001189 -0.000023 0.000000 0.001268 -0.014313 -0.000890 4 O -0.004558 0.018000 0.000000 0.013171 -0.036320 0.007235 5 N 0.049464 -0.007958 0.000000 -0.009655 0.255020 -0.377376 6 N -0.026168 0.005932 0.000000 0.318229 -0.142825 -0.081091 7 N 6.887371 -0.000200 0.000000 0.316336 0.166014 0.066046 8 N -0.000200 7.112145 0.000032 0.001141 0.002957 0.169759 9 N 0.000000 0.000032 6.847439 0.000000 -0.000000 -0.000002 10 C 0.316336 0.001141 0.000000 5.030986 -0.326194 0.004685 11 C 0.166014 0.002957 -0.000000 -0.326194 6.417058 -1.273182 12 C 0.066046 0.169759 -0.000002 0.004685 -1.273182 13.084896 13 C 0.009779 0.011573 -0.000008 -0.056564 0.365234 -2.263704 14 C 0.010315 -0.262857 0.000024 -0.028144 -0.057060 0.759995 15 C 0.000963 0.100595 0.000000 0.001804 -0.015151 -0.233080 16 C 0.004376 0.420445 -0.000167 -0.015482 0.014704 0.201620 17 C -0.000567 0.147152 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-0.000119 -0.002517 -0.000540 34 H -0.000972 0.000143 0.001307 -0.034232 -0.036261 -0.000281 35 H -0.000145 -0.000004 0.000018 -0.002486 -0.001950 -0.000465 36 H -0.031319 0.001810 -0.000262 -0.000267 0.000077 0.000000 37 H 0.680627 -0.014436 0.001766 -0.003072 0.000010 0.000000 38 H -0.014436 0.621866 -0.001012 0.001938 -0.000002 0.000000 39 H 0.001766 -0.001012 0.617400 -0.016377 -0.000038 -0.000000 40 H -0.003072 0.001938 -0.016377 0.689075 0.001713 0.000007 41 H 0.000010 -0.000002 -0.000038 0.001713 0.649377 0.002781 42 H 0.000000 0.000000 -0.000000 0.000007 0.002781 0.641060 43 H -0.000000 0.000000 -0.000000 0.000003 0.001062 0.004122 44 H 0.000231 -0.000011 0.000001 0.000626 0.000890 -0.000207 45 H 0.000555 -0.000163 -0.000038 -0.003370 -0.005455 -0.000243 46 H 0.000401 -0.000042 0.000309 -0.007738 -0.002242 -0.000096 47 H -0.000438 0.000035 -0.000054 0.001975 -0.000105 0.000095 48 H 0.000011 0.000000 -0.000019 0.000803 -0.000768 -0.000621 43 44 45 46 47 48 1 S 0.000993 -0.007635 -0.082400 -0.006125 0.003190 0.003419 2 F -0.025156 0.006165 -0.003071 -0.001702 0.000575 0.002396 3 F -0.001125 -0.000102 0.000030 0.000591 -0.000178 -0.001126 4 O 0.000122 0.009001 -0.006089 -0.014470 -0.001179 0.004309 5 N -0.001173 0.024701 -0.089703 -0.002576 -0.000259 0.001643 6 N 0.000122 -0.009708 0.029668 0.001917 0.000339 -0.001712 7 N 0.000174 -0.006584 0.004994 0.000008 0.000062 0.000197 8 N -0.000122 0.014087 -0.027838 -0.010728 0.006599 0.005320 9 N -0.000000 -0.000000 -0.000008 0.000000 0.000000 -0.000000 10 C -0.000050 -0.000376 -0.030465 -0.001368 0.000300 0.001155 11 C 0.000904 0.052743 0.011425 0.004581 -0.001041 -0.008538 12 C 0.001446 0.402545 0.230664 -0.018771 -0.028111 0.016712 13 C 0.005616 -0.144743 -0.033102 -0.007161 -0.020588 0.013241 14 C -0.003555 0.027369 0.062481 0.001884 -0.072125 -0.133364 15 C 0.004066 0.002213 -0.065263 0.326436 0.523659 0.488452 16 C -0.002997 0.001501 0.182600 0.020782 0.011436 -0.073459 17 C -0.000038 -0.006347 0.068709 -0.004613 0.006818 -0.008759 18 C -0.000471 0.000716 -0.082266 -0.016915 -0.023060 0.002868 19 C 0.000000 0.000088 0.001618 0.000118 -0.000045 -0.000006 20 C -0.000015 -0.001522 0.005789 -0.000789 -0.002780 0.002438 21 C -0.000012 -0.000760 0.000121 0.002397 -0.002218 0.000169 22 C -0.000001 -0.000178 -0.001513 0.000654 -0.000265 0.000078 23 C 0.000000 0.000128 0.003914 0.000723 -0.000253 -0.000078 24 C 0.000004 0.000936 0.004180 -0.001252 0.001642 -0.001245 25 C 0.000016 0.002281 -0.017617 0.004657 0.001815 -0.001779 26 C 0.010111 -0.029822 -0.043229 0.042297 0.011045 0.011724 27 C 0.008613 -0.003723 0.006325 0.017984 -0.006811 0.023263 28 C -0.019632 -0.003456 0.005818 -0.005554 -0.008143 -0.003677 29 C -0.085937 0.008846 -0.000557 -0.001902 0.002299 0.010624 30 C 0.378808 0.042400 -0.017591 0.000940 0.005053 0.016110 31 C -0.022271 0.016072 -0.030418 -0.003676 0.012864 0.049199 32 H -0.000038 0.001760 -0.004565 -0.000123 0.000010 0.000045 33 H -0.000493 -0.019251 0.017742 0.000256 -0.000296 -0.000722 34 H 0.000014 -0.006191 0.021687 0.009299 0.001166 -0.003709 35 H -0.006397 -0.023359 0.028024 0.007410 -0.034204 -0.018276 36 H -0.000002 -0.000746 -0.001775 -0.000676 0.001467 -0.000384 37 H -0.000000 0.000231 0.000555 0.000401 -0.000438 0.000011 38 H 0.000000 -0.000011 -0.000163 -0.000042 0.000035 0.000000 39 H -0.000000 0.000001 -0.000038 0.000309 -0.000054 -0.000019 40 H 0.000003 0.000626 -0.003370 -0.007738 0.001975 0.000803 41 H 0.001062 0.000890 -0.005455 -0.002242 -0.000105 -0.000768 42 H 0.004122 -0.000207 -0.000243 -0.000096 0.000095 -0.000621 43 H 0.665804 -0.002844 0.000542 0.000328 0.000164 -0.001547 44 H -0.002844 0.700183 -0.104274 -0.003254 0.001352 0.002624 45 H 0.000542 -0.104274 0.807549 0.008675 -0.005268 -0.005959 46 H 0.000328 -0.003254 0.008675 0.634541 -0.027099 -0.041403 47 H 0.000164 0.001352 -0.005268 -0.027099 0.578731 -0.006305 48 H -0.001547 0.002624 -0.005959 -0.041403 -0.006305 0.601917 Mulliken charges: 1 1 S -0.734168 2 F -0.297848 3 F -0.298171 4 O -0.549803 5 N 0.416677 6 N -0.291224 7 N -0.411600 8 N -0.125524 9 N -0.229027 10 C 0.301835 11 C 0.176494 12 C -0.504052 13 C -0.147033 14 C -0.098282 15 C -0.440068 16 C 1.135456 17 C 0.707950 18 C -0.385394 19 C -0.821531 20 C 0.612222 21 C -0.131834 22 C -0.283264 23 C 1.032979 24 C -0.419425 25 C 0.018422 26 C 0.344573 27 C -0.222781 28 C -0.033390 29 C 0.098165 30 C -0.225761 31 C 0.223977 32 H 0.025420 33 H 0.035493 34 H 0.524206 35 H 0.101102 36 H 0.034800 37 H 0.031072 38 H 0.071848 39 H 0.086705 40 H 0.001918 41 H 0.060347 42 H 0.086949 43 H 0.090841 44 H 0.055636 45 H 0.159129 46 H 0.093088 47 H 0.068135 48 H 0.054741 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.734168 2 F -0.297848 3 F -0.298171 4 O -0.025598 5 N 0.416677 6 N -0.291224 7 N -0.411600 8 N -0.125524 9 N -0.229027 10 C 0.327255 11 C 0.211987 12 C -0.289287 13 C -0.147033 14 C 0.002820 15 C -0.224103 16 C 1.135456 17 C 0.742750 18 C -0.385394 19 C -0.821531 20 C 0.612222 21 C -0.100762 22 C -0.211416 23 C 1.032979 24 C -0.332720 25 C 0.020340 26 C 0.344573 27 C -0.162434 28 C -0.033390 29 C 0.185114 30 C -0.134920 31 C 0.223977 Electronic spatial extent (au): = 99859.0153 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -10.2506 Y= 0.5476 Z= -2.8256 Tot= 10.6470 Quadrupole moment (field-independent basis, Debye-Ang): XX= -202.0138 YY= -197.4396 ZZ= -230.3951 XY= -83.8145 XZ= -77.8055 YZ= -5.9774 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.9357 YY= 12.5099 ZZ= -20.4456 XY= -83.8145 XZ= -77.8055 YZ= -5.9774 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -293.8950 YYY= -5118.5619 ZZZ= -3870.9147 XYY= -879.0484 XXY= -1688.6139 XXZ= -1207.4733 XZZ= -895.5146 YZZ= -1564.7835 YYZ= -1200.3029 XYZ= -479.4112 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4171.3670 YYYY= -93719.8112 ZZZZ= -58453.8670 XXXY= -2167.3562 XXXZ= -2754.1842 YYYX= -10440.5594 YYYZ= -27106.5651 ZZZX= -11406.7915 ZZZY= -23996.8218 XXYY= -16225.0120 XXZZ= -10818.7683 YYZZ= -21790.1858 XXYZ= -8432.4904 YYXZ= -4281.5325 ZZXY= -4821.4571 N-N= 3.126537916278D+03 E-N=-1.046124765262D+04 KE= 1.789359186842D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RwB97XD TD-FC\6-311++G(2d,3p)\C2 2H17F2N5O1S1\JACOL\02-Mar-2024\0\\# wB97XD/6-311++G(2d,3p) TD=(NStates =10) nosymm scrf(cpcm, solvent=carbontetrachloride)\\gaussian input\\0 ,1\S,0,-2.989286,7.925918,6.668456\F,0,-2.028056,10.802614,2.837263\F, 0,2.391047,9.503366,-0.018429\O,0,1.075306,8.397803,4.446922\N,0,1.120 148,11.156051,5.091847\N,0,2.129768,10.893245,5.951674\N,0,2.734175,12 .507206,4.485914\N,0,-0.506309,7.357951,6.483819\N,0,3.780773,4.283881 ,11.991844\C,0,3.069062,11.728006,5.548375\C,0,1.50208,12.11319,4.2261 96\C,0,-0.106727,10.3932,5.136836\C,0,-0.065839,9.16823,4.182019\C,0,- 1.361373,8.310773,4.364329\C,0,-1.36047,7.093229,3.428876\C,0,-1.49252 7,7.854236,5.793696\C,0,-2.206023,7.240194,8.036237\C,0,-0.887196,7.01 1805,7.76367\C,0,2.993721,4.74882,11.278658\C,0,0.112508,6.436678,8.68 2813\C,0,-0.10491,6.412612,10.065318\C,0,0.83417,5.857635,10.919685\C, 0,2.016737,5.323058,10.396626\C,0,2.249647,5.351316,9.017797\C,0,1.301 606,5.9051,8.17159\C,0,0.050722,9.656784,2.740814\C,0,1.176465,9.34143 ,1.982417\C,0,1.295305,9.822021,0.688309\C,0,0.327046,10.619288,0.1003 3\C,0,-0.801627,10.940768,0.845905\C,0,-0.918368,10.458465,2.138005\H, 0,4.028773,11.781398,6.042004\H,0,0.858218,12.485135,3.442105\H,0,0.93 8892,7.978456,5.313674\H,0,-2.220437,8.942566,4.126741\H,0,-2.75393,7. 027376,8.941887\H,0,-1.006053,6.846904,10.484576\H,0,0.661379,5.844242 ,11.989702\H,0,3.16802,4.938898,8.615824\H,0,1.476365,5.924399,7.10236 3\H,0,1.956664,8.728658,2.413379\H,0,0.456217,10.978426,-0.913373\H,0, -1.590926,11.56076,0.437808\H,0,-0.943691,11.046098,4.885618\H,0,-0.22 1452,10.056429,6.167721\H,0,-0.473956,6.482393,3.610616\H,0,-2.250577, 6.482298,3.59685\H,0,-1.354445,7.413698,2.384655\\Version=ES64L-G16Rev A.03\HF=-1795.387391\RMSD=5.784e-09\PG=C01 [X(C22H17F2N5O1S1)]\\@ LORD, MAN... WERE YE BUT WHYLES WHERE I AM, THE GENTILES YE WAD NE'ER ENVY 'EM. IT'S TRUE, THEY NEEDNA STARVE OR SWEAT, THRO' WINTER'S CAULD OR SIMMER'S HEAT... THEY'VE NAE SAIR WARK TO CRAZE THEIR BANES, AND FILL AULD AGE WITH GRIPS AN' GRANES... BUT HUMAN BODIES ARE SIC FOOLS FOR A' THEIR COLLEGES AND SCHOOLS, THAT WHEN NAE REAL ILLS PERPLEX THEM, THEY MAK ENOW THEMSELVES TO VEX THEM, AN' AYE THE LESS THEY HAE TO STURT THEM, IN LIKE PROPORTION LESS WILL HURT THEM.... (ROBERT BURNS 'THE TWA DOGS') Job cpu time: 1 days 12 hours 26 minutes 25.7 seconds. Elapsed time: 0 days 9 hours 7 minutes 12.6 seconds. File lengths (MBytes): RWF= 5037 Int= 0 D2E= 0 Chk= 387 Scr= 1 Normal termination of Gaussian 16 at Sat Mar 2 17:37:07 2024.