Entering Gaussian System, Link 0=g16 Input=Ravuconazole_Conformer3D_COMPOUND_CID_467825_PBE1PBE_opt_chloroform_UV.com Output=Ravuconazole_Conformer3D_COMPOUND_CID_467825_PBE1PBE_opt_chloroform_UV.log Initial command: /opt/g16/l1.exe "/tmp/Gau-80391.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= 80393. 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 27-Jun-2023 ****************************************** %NProcShared=4 Will use up to 4 processors via shared memory. %mem=5000mb %chk=Ravuconazole_Conformer3D_COMPOUND_CID_467825_PBE1PBE_opt_chloroform_UV.chk ---------------------------------------------------------------------- # PBE1PBE/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf=(cpcm, solvent=c hloroform) ---------------------------------------------------------------------- 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=7,74=-13/1,2,3,8; 4//1; 5/5=2,38=5,53=7/2; 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; ---------------------------------------------------------------------- Ravuconazole_Conformer3D_COMPOUND_CID_467825_PBE1PBE_opt_chloroform_UV ---------------------------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 0.74712 -1.70926 2.57137 F -3.56434 -1.10139 1.74272 F -7.00065 -1.09242 -1.42776 O -0.86164 0.27335 -1.25978 N -2.12011 2.03394 0.71988 N 1.54656 -1.02623 0.23713 N -1.81657 2.73272 -0.39377 N -3.49904 3.73298 0.72238 N 8.63808 0.95566 -1.67141 C -1.5511 -0.21486 -0.13902 C -0.88672 -1.56796 0.26291 C -1.42156 0.80159 1.0183 C -3.02817 -0.45507 -0.47351 C -0.8028 -2.51904 -0.93207 C 0.4761 -1.38925 0.87451 C -3.96215 -0.88309 0.47003 C -3.50582 -0.25541 -1.77019 C 2.64686 -0.97223 1.06183 C -5.29811 -1.10423 0.18163 C -4.83813 -0.46444 -2.11104 C -3.12536 2.64081 1.36832 C 2.39901 -1.31055 2.36902 C -5.71373 -0.88574 -1.12308 C 3.94121 -0.56768 0.49545 C -2.67328 3.73975 -0.34853 C 5.12132 -0.59887 1.25264 C 4.00542 -0.13705 -0.83731 C 6.32946 -0.20786 0.70108 C 5.20891 0.2556 -1.40008 C 6.38027 0.22332 -0.63215 C 7.62504 0.62703 -1.20557 H -1.53194 -2.01226 1.02736 H -0.36247 1.02955 1.16418 H -1.83481 0.40488 1.94567 H -0.14371 -2.10544 -1.69672 H -1.79261 -2.67874 -1.36736 H -0.40588 -3.48645 -0.61372 H -1.05241 1.22894 -1.32205 H -2.79716 0.06605 -2.52514 H -5.98665 -1.43492 0.94996 H -5.19708 -0.3065 -3.12172 H -3.54025 2.26234 2.29226 H 3.08181 -1.34282 3.20599 H -2.69321 4.50219 -1.11513 H 5.10309 -0.93794 2.28317 H 3.09303 -0.11449 -1.42263 H 7.23708 -0.23659 1.29443 H 5.24865 0.58889 -2.43171 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747124 -1.709256 2.571365 2 9 0 -3.564336 -1.101392 1.742716 3 9 0 -7.000651 -1.092421 -1.427756 4 8 0 -0.861640 0.273346 -1.259778 5 7 0 -2.120108 2.033935 0.719880 6 7 0 1.546558 -1.026231 0.237132 7 7 0 -1.816567 2.732724 -0.393771 8 7 0 -3.499040 3.732975 0.722383 9 7 0 8.638082 0.955662 -1.671411 10 6 0 -1.551099 -0.214858 -0.139021 11 6 0 -0.886721 -1.567960 0.262909 12 6 0 -1.421561 0.801591 1.018304 13 6 0 -3.028170 -0.455070 -0.473509 14 6 0 -0.802797 -2.519040 -0.932069 15 6 0 0.476096 -1.389250 0.874509 16 6 0 -3.962145 -0.883091 0.470034 17 6 0 -3.505823 -0.255408 -1.770191 18 6 0 2.646861 -0.972226 1.061826 19 6 0 -5.298107 -1.104233 0.181631 20 6 0 -4.838129 -0.464444 -2.111035 21 6 0 -3.125359 2.640812 1.368315 22 6 0 2.399014 -1.310552 2.369017 23 6 0 -5.713728 -0.885736 -1.123079 24 6 0 3.941210 -0.567678 0.495449 25 6 0 -2.673276 3.739749 -0.348530 26 6 0 5.121316 -0.598873 1.252635 27 6 0 4.005422 -0.137053 -0.837311 28 6 0 6.329457 -0.207856 0.701077 29 6 0 5.208906 0.255603 -1.400076 30 6 0 6.380270 0.223318 -0.632148 31 6 0 7.625040 0.627030 -1.205569 32 1 0 -1.531937 -2.012257 1.027362 33 1 0 -0.362465 1.029549 1.164184 34 1 0 -1.834812 0.404879 1.945669 35 1 0 -0.143710 -2.105437 -1.696718 36 1 0 -1.792605 -2.678736 -1.367359 37 1 0 -0.405878 -3.486448 -0.613718 38 1 0 -1.052409 1.228942 -1.322045 39 1 0 -2.797163 0.066052 -2.525141 40 1 0 -5.986650 -1.434920 0.949955 41 1 0 -5.197077 -0.306500 -3.121718 42 1 0 -3.540245 2.262338 2.292256 43 1 0 3.081812 -1.342821 3.205993 44 1 0 -2.693214 4.502186 -1.115133 45 1 0 5.103087 -0.937937 2.283167 46 1 0 3.093028 -0.114488 -1.422628 47 1 0 7.237082 -0.236593 1.294434 48 1 0 5.248652 0.588892 -2.431710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432251 0.000000 3 F 8.740794 4.675493 0.000000 4 O 4.603964 4.267252 6.291343 0.000000 5 N 5.065619 3.600314 6.181112 2.932995 0.000000 6 N 2.560129 5.328571 8.708101 3.119144 4.800219 7 N 5.924165 4.724375 6.524997 2.776760 1.349319 8 N 7.146084 4.941300 6.337888 4.780573 2.188195 9 N 9.347200 12.836929 15.774155 9.533085 11.073373 10 C 3.855029 2.894823 5.668207 1.403493 2.473571 11 C 2.831675 3.094695 6.361181 2.389480 3.834542 12 C 3.663270 2.955943 6.379399 2.404623 1.447652 13 C 5.009699 2.369991 4.134901 2.417160 2.905839 14 C 3.915617 4.097597 6.379212 2.812166 5.019345 15 C 1.747907 4.142673 7.828811 3.018103 4.299114 16 C 5.222581 1.351158 3.588585 3.733996 3.458983 17 C 6.249027 3.613811 3.609941 2.744414 3.655373 18 C 2.535926 6.249741 9.964284 4.387582 5.646054 19 C 6.528530 2.333014 2.342845 4.863910 4.498610 20 C 7.393881 4.108485 2.353237 4.132970 4.652270 21 C 5.946978 3.786419 6.064069 4.199547 1.341379 22 C 1.711330 5.999795 10.139860 5.129206 5.858985 23 C 7.487971 3.588757 1.338551 4.990483 4.983481 24 C 3.976784 7.627172 11.121978 5.182230 6.599874 25 C 7.065167 5.348266 6.575771 4.016011 2.087414 26 C 4.701654 8.713969 12.424579 6.547423 7.723583 27 C 4.970654 8.055292 11.063227 4.902571 6.682825 28 C 6.075740 9.988521 13.527977 7.469162 8.741918 29 C 6.288125 9.417449 12.283779 6.072193 7.833972 30 C 6.762372 10.309705 13.468972 7.269228 8.795609 31 C 8.187136 11.699657 14.728093 8.494220 10.032679 32 H 2.769454 2.339242 6.064696 3.302164 4.100263 33 H 3.272980 3.889420 7.435484 2.587781 2.072560 34 H 3.395211 2.302454 6.348842 3.352500 2.058586 35 H 4.378022 4.953635 6.936583 2.522885 5.184640 36 H 4.785777 3.911472 5.444611 3.097266 5.164600 37 H 3.825255 4.606206 7.062935 3.842026 5.932259 38 H 5.199035 4.597064 6.386038 0.976439 2.440789 39 H 6.456629 4.490666 4.496179 2.321716 3.855013 40 H 6.931662 2.570470 2.607492 5.836679 5.199619 41 H 8.349398 5.192342 2.596162 4.753846 5.450069 42 H 5.850897 3.408409 6.088293 4.873188 2.131038 43 H 2.446997 6.809607 11.099117 6.172999 6.681557 44 H 8.000513 6.350295 7.067629 4.610713 3.128576 45 H 4.433103 8.685795 12.660778 7.042559 7.965578 46 H 4.898830 7.437330 10.140943 3.976976 6.031820 47 H 6.776344 10.845251 14.520875 8.507252 9.645850 48 H 7.111680 9.897053 12.404844 6.229660 8.143666 6 7 8 9 10 6 N 0.000000 7 N 5.083148 0.000000 8 N 6.952954 2.253224 0.000000 9 N 7.606586 10.681292 12.678858 0.000000 10 C 3.224174 2.970456 4.485741 10.370041 0.000000 11 C 2.492986 4.448789 5.927499 10.041521 1.560074 12 C 3.572239 2.424719 3.605066 10.414160 1.545752 13 C 4.664694 3.411212 4.380822 11.812137 1.533402 14 C 3.019102 5.375734 7.006756 10.087139 2.549144 15 C 1.297660 4.884210 6.485525 8.865570 2.552638 16 C 5.515482 4.292293 4.646096 12.912495 2.575000 17 C 5.490908 3.698250 4.703208 12.204543 2.546234 18 C 1.376119 5.980603 7.747660 6.861637 4.431536 19 C 6.845334 5.212912 5.189185 14.208951 3.864437 20 C 6.825959 4.722363 5.238296 13.557958 3.841315 21 C 6.045956 2.196891 1.322757 12.266141 3.592382 22 C 2.313537 6.461594 7.933197 7.770891 4.805642 23 C 7.387941 5.367775 5.444544 14.479843 4.329657 24 C 2.451807 6.695921 8.596769 5.392259 5.540081 25 C 6.392540 1.322912 1.352326 11.723821 4.116077 26 C 3.740692 7.870477 9.662123 4.830556 6.826807 27 C 2.826849 6.505990 8.586426 4.832317 5.600767 28 C 4.874536 8.729456 10.589143 3.508878 7.925211 29 C 4.211454 7.517051 9.613806 3.510406 6.892696 30 C 5.067721 8.575668 10.571339 2.591160 7.958755 31 C 6.462399 9.707570 11.709357 1.162438 9.276197 32 H 3.327738 4.961399 6.080312 10.932575 2.142769 33 H 2.954662 2.728084 4.164349 9.436944 2.158644 34 H 4.049795 3.300329 3.916926 11.093608 2.193285 35 H 2.785941 5.282416 7.155232 9.300045 2.825146 36 H 4.056498 5.498395 6.956219 11.049911 2.763663 37 H 3.254016 6.380950 7.966987 10.131351 3.498595 38 H 3.777760 1.925355 4.054118 9.700637 1.932044 39 H 5.262238 3.551823 4.948269 11.501526 2.706502 40 H 7.577887 6.046854 5.739959 15.048895 4.727423 41 H 7.568124 5.301549 5.829048 13.968109 4.711479 42 H 6.396388 3.225999 2.151505 12.873605 4.000539 43 H 3.357286 7.318640 8.674078 7.742366 5.824541 44 H 7.097019 2.102348 2.148838 11.886360 4.950528 45 H 4.104017 8.277763 9.912117 5.632104 7.118148 46 H 2.444923 5.767953 7.928392 5.652852 4.819298 47 H 5.841531 9.676541 11.460760 3.490059 8.904347 48 H 4.841161 7.659408 9.816093 3.492966 7.220738 11 12 13 14 15 11 C 0.000000 12 C 2.543904 0.000000 13 C 2.523220 2.527033 0.000000 14 C 1.529565 3.900438 3.069615 0.000000 15 C 1.504414 2.901993 3.869073 2.485099 0.000000 16 C 3.157559 3.097309 1.394914 3.824095 4.485285 17 C 3.565948 3.638282 1.396210 3.623924 4.912811 18 C 3.671426 4.438511 5.901752 4.274154 2.218382 19 C 4.436437 4.399977 2.450150 4.842501 5.822606 20 C 4.739935 4.802972 2.440805 4.679234 6.165203 21 C 4.893586 2.531436 3.603644 6.108202 5.427313 22 C 3.911266 4.569723 6.185962 4.754914 2.436670 23 C 5.068174 5.084810 2.796361 5.178939 6.523634 24 C 4.935945 5.559459 7.037316 5.324587 3.581296 25 C 5.633597 3.473874 4.211660 6.558327 6.141742 26 C 6.165646 6.695181 8.331529 6.599628 4.727129 27 C 5.214503 5.811756 7.050170 5.366732 4.117580 28 C 7.356297 7.822908 9.434296 7.673186 5.973910 29 C 6.576288 7.078825 8.319435 6.637639 5.502615 30 C 7.537835 7.995434 9.434199 7.694604 6.303147 31 C 8.912042 9.317568 10.733021 9.000055 7.713593 32 H 1.094574 2.816027 2.629859 2.151242 2.108008 33 H 2.798963 1.093129 3.462963 4.144955 2.576370 34 H 2.760915 1.090029 2.831261 4.230335 3.115538 35 H 2.163581 4.177925 3.541195 1.090941 2.740126 36 H 2.170766 4.235769 2.696346 1.093023 3.440313 37 H 2.163396 4.699190 4.010652 1.093055 2.718628 38 H 3.219036 2.407516 2.731216 3.776474 3.743809 39 H 3.754065 3.871602 2.129349 3.632915 4.938598 40 H 5.147719 5.083964 3.426217 5.620468 6.463348 41 H 5.623713 5.711582 3.426258 5.385127 7.023323 42 H 5.082383 2.871508 3.911008 6.383688 5.610267 43 H 4.945876 5.446545 7.187400 5.796312 3.496817 44 H 6.481442 4.456799 5.009817 7.273569 6.979414 45 H 6.352651 6.869998 8.599405 6.907756 4.857679 46 H 4.559827 5.213335 6.203700 4.604343 3.708125 47 H 8.296551 8.725031 10.418673 8.649077 6.871382 48 H 7.039587 7.512628 8.569142 6.966218 6.133630 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636047 6.810996 0.000000 19 C 1.384512 2.782516 7.994666 0.000000 20 C 2.757631 1.391010 8.145549 2.424299 0.000000 21 C 3.731623 4.287547 6.816634 4.489367 4.968106 22 C 6.652308 7.287899 1.372822 8.004555 8.553537 23 C 2.367712 2.385563 8.641802 1.386633 1.385719 24 C 7.909687 7.790310 1.469619 9.260203 9.158669 25 C 4.868458 4.321520 7.245390 5.534887 5.046608 26 C 9.121541 9.147840 2.509727 10.486506 10.512987 27 C 8.108505 7.569879 2.479904 9.409003 8.940803 28 C 10.316317 10.141112 3.778348 11.673627 11.519062 29 C 9.428792 8.737541 3.759335 10.712062 10.097863 30 C 10.459660 9.962889 4.270505 11.781728 11.336340 31 C 11.804701 11.180054 5.699207 13.112182 12.543595 32 H 2.737068 3.848252 4.306414 3.965325 4.814163 33 H 4.134940 4.488025 3.615747 5.466168 5.743748 34 H 2.891697 4.127453 4.771057 4.169372 5.121766 35 H 4.557345 3.838204 4.084240 5.576595 4.990199 36 H 3.362627 2.994980 5.340597 4.143305 3.838145 37 H 4.538614 4.624577 4.295111 5.499221 5.569499 38 H 4.017312 2.902304 4.920628 5.072544 4.221580 39 H 3.350989 1.084198 6.601648 3.866640 2.149058 40 H 2.152547 3.865869 8.646624 1.083405 3.410364 41 H 3.841640 2.165543 8.914740 3.399809 1.084099 42 H 3.659538 4.779509 7.089192 4.344953 5.339365 43 H 7.570611 8.327173 2.219003 8.912168 9.579551 44 H 5.755358 4.870743 7.951399 6.316565 5.500899 45 H 9.244939 9.539858 2.743337 10.612678 10.879383 46 H 7.344957 6.609500 2.665950 8.600255 7.968665 47 H 11.248123 11.171494 4.654610 12.614361 12.548301 48 H 9.768604 8.819937 4.627224 10.996834 10.146699 21 22 23 24 25 21 C 0.000000 22 C 6.865375 0.000000 23 C 5.034207 8.842612 0.000000 24 C 7.809782 2.537812 9.794826 0.000000 25 C 2.087965 7.656287 5.589221 7.938366 0.000000 26 C 8.860959 3.027164 11.096147 1.402481 9.063279 27 C 7.964255 3.773352 9.752131 1.402074 7.737797 28 C 9.897154 4.409801 12.199400 2.423939 9.886074 29 C 9.100175 4.955239 10.985596 2.424430 8.681809 30 C 10.010150 5.216335 12.154662 2.801100 9.716605 31 C 11.236159 6.621423 13.424530 4.229822 10.792537 32 H 4.930141 4.212458 4.835372 5.685515 6.023397 33 H 3.204906 3.814900 6.126655 4.638961 3.869539 34 H 2.645420 4.587724 5.111643 6.034189 4.133731 35 H 6.388391 4.860812 5.730779 4.884350 6.510185 36 H 6.128437 5.779455 4.318533 6.387742 6.558242 37 H 6.990518 4.636664 5.932657 5.352256 7.578215 38 H 3.678116 5.655554 5.122435 5.609577 3.143102 39 H 4.679327 7.269668 3.373134 7.411562 4.271889 40 H 4.997360 8.505796 2.161842 9.976026 6.280264 41 H 5.756654 9.426393 2.144062 9.831602 5.516545 42 H 1.081222 6.931539 5.128246 8.198151 3.147718 43 H 7.601011 1.080640 9.813833 2.947280 8.460980 44 H 3.133525 8.476910 6.176833 8.503710 1.081382 45 H 9.019519 2.730975 11.340579 2.164021 9.448725 46 H 7.351828 4.035938 8.845536 2.145650 7.018482 47 H 10.754771 5.070998 13.190498 3.407457 10.803973 48 H 9.422029 5.897059 11.138259 3.408125 8.776359 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384455 2.787972 0.000000 29 C 2.788311 1.385372 2.425958 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716751 3.717670 2.451707 2.452243 1.428722 32 H 6.805452 6.136427 8.072412 7.514959 8.387776 33 H 5.721139 4.944227 6.821104 6.181796 7.024336 34 H 7.062261 6.492072 8.281289 7.799375 8.611950 35 H 6.220042 4.672089 7.159059 5.857730 7.008475 36 H 7.680658 6.352812 8.737938 7.591612 8.703927 37 H 6.509319 5.543285 7.605432 6.793166 7.733984 38 H 6.934318 5.261422 7.787770 6.336998 7.532062 39 H 8.798638 7.011789 9.683940 8.086955 9.371949 40 H 11.143496 10.233293 12.379585 11.563779 12.577500 41 H 11.211141 9.483312 12.144319 10.562409 11.853845 42 H 9.180957 8.514009 10.297802 9.706078 10.541649 43 H 2.920384 4.319171 4.255578 5.319338 5.297541 44 H 9.627773 8.153002 10.338845 8.975420 10.043411 45 H 1.085031 3.403479 2.130730 3.873243 3.388034 46 H 3.391993 1.084236 3.872120 2.148119 3.397783 47 H 2.146965 3.872709 1.084750 3.408246 2.158092 48 H 3.873164 2.148191 3.408416 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787852 0.000000 33 H 8.341342 3.261743 0.000000 34 H 9.973387 2.603376 1.780095 0.000000 35 H 8.249914 3.058835 4.249794 4.735873 0.000000 36 H 9.982299 2.499366 4.712259 4.526214 1.776515 37 H 9.042490 2.476770 4.853560 4.871831 1.774489 38 H 8.699080 4.031753 2.587878 3.459652 3.476233 39 H 10.520375 4.305861 4.524069 4.585746 3.527387 40 H 13.934706 4.492636 6.144181 4.649093 6.449374 41 H 12.998069 5.792903 6.597534 6.122850 5.550074 42 H 11.814085 4.889317 3.590348 2.545344 6.820984 43 H 6.631977 5.145994 4.654049 5.368060 5.917952 44 H 11.022313 6.955344 4.763075 5.185874 7.106257 45 H 4.580464 6.837745 5.915690 7.074709 6.688155 46 H 4.597401 5.567251 4.465518 5.991559 3.809918 47 H 2.673270 8.950978 7.705400 9.117832 8.180199 48 H 2.674340 8.044100 6.679017 8.328912 6.072659 36 37 38 39 40 36 H 0.000000 37 H 1.772959 0.000000 38 H 3.977423 4.811926 0.000000 39 H 3.143797 4.689567 2.417420 0.000000 40 H 4.950458 6.148077 6.050197 4.949953 0.000000 41 H 4.505076 6.273573 4.772282 2.500857 4.298288 42 H 6.392280 7.163622 4.507816 5.346322 4.632104 43 H 6.816169 5.599045 6.648976 8.330256 9.345330 44 H 7.241571 8.324758 3.667312 4.655987 7.096516 45 H 7.994203 6.725738 7.455404 9.302783 11.180640 46 H 5.517955 4.926134 4.358850 5.995205 9.476985 47 H 9.725454 8.521587 8.815294 10.740895 13.282385 48 H 7.835147 7.203277 6.429960 8.063326 11.906447 41 42 43 44 45 41 H 0.000000 42 H 6.217325 0.000000 43 H 10.471575 7.594980 0.000000 44 H 5.780932 4.164695 9.283704 0.000000 45 H 11.649243 9.216780 2.258560 10.095825 0.000000 46 H 8.464610 7.965549 4.788847 7.408700 4.295500 47 H 13.195287 11.108154 4.705748 11.263783 2.454264 48 H 10.506717 10.117361 6.341168 8.951004 4.958070 46 47 48 46 H 0.000000 47 H 4.956866 0.000000 48 H 2.481875 4.303421 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): 0.2758246 0.0626000 0.0597058 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 3095.7316972979 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1066 RedAO= T EigKep= 1.20D-06 NBF= 1066 NBsUse= 1059 1.00D-06 EigRej= 7.09D-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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 248. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2336 1792. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 248. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3029 264. Error on total polarization charges = 0.01696 SCF Done: E(RPBE1PBE) = -1794.14013957 A.U. after 15 cycles NFock= 15 Conv=0.52D-08 -V/T= 2.0033 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 GSVD: LWork= -1505 too small for GESVD, short by 6650 words or 6650 for optimal perf. Range of M.O.s used for correlation: 36 1059 NBasis= 1066 NAE= 113 NBE= 113 NFC= 35 NFV= 0 NROrb= 1024 NOA= 78 NOB= 78 NVA= 946 NVB= 946 **** Warning!!: The largest alpha MO coefficient is 0.11563060D+03 NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 4.7113, EpsInf= 2.0906) Inv3: Mode=1 IEnd= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 248. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2336 1792. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 248. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3029 264. 40 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Iteration 1 Dimension 40 NMult 0 NNew 40 CISAX will form 40 AO SS matrices at one time. New state 2 was old state 3 New state 3 was old state 2 New state 4 was old state 7 New state 5 was old state 8 New state 6 was old state 4 New state 7 was old state 6 New state 8 was old state 16 New state 9 was old state 15 New state 10 was old state 9 Iteration 2 Dimension 60 NMult 40 NNew 20 New state 4 was old state 5 New state 5 was old state 4 New state 6 was old state 7 New state 7 was old state 6 New state 9 was old state 10 New state 10 was old state 9 Iteration 3 Dimension 80 NMult 60 NNew 20 Iteration 4 Dimension 100 NMult 80 NNew 20 Iteration 5 Dimension 120 NMult 100 NNew 20 Iteration 6 Dimension 136 NMult 120 NNew 16 Iteration 7 Dimension 140 NMult 136 NNew 4 Iteration 8 Dimension 142 NMult 140 NNew 2 Convergence on energies, max DE= 6.14D-06. *********************************************************************** 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 -2.3577 -0.7156 1.1917 7.4909 0.7552 2 0.6740 -0.0117 0.2623 0.5232 0.0591 3 0.9132 0.1526 -0.1140 0.8702 0.1047 4 -0.5323 0.0108 -0.0929 0.2921 0.0355 5 -0.5307 -0.0701 0.0764 0.2924 0.0362 6 0.1093 -0.0944 0.3609 0.1511 0.0195 7 0.8037 0.1855 -0.2675 0.7519 0.0978 8 -0.0908 -0.3001 0.7116 0.6046 0.0800 9 -0.3559 -0.0948 0.2975 0.2242 0.0299 10 0.3143 -0.0687 0.0398 0.1051 0.0141 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.3563 0.1080 -0.1803 0.1711 0.7544 2 -0.1138 0.0022 -0.0449 0.0150 0.0589 3 -0.1648 -0.0277 0.0201 0.0283 0.1046 4 0.0971 -0.0022 0.0181 0.0098 0.0358 5 0.0987 0.0125 -0.0141 0.0101 0.0363 6 -0.0214 0.0184 -0.0712 0.0059 0.0202 7 -0.1571 -0.0362 0.0518 0.0287 0.0979 8 0.0184 0.0583 -0.1414 0.0237 0.0797 9 0.0701 0.0220 -0.0591 0.0089 0.0297 10 -0.0637 0.0150 -0.0070 0.0043 0.0143 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.1288 1.6138 1.2225 2 0.1941 -0.4822 -0.3720 3 0.1951 -0.6643 -0.5699 4 -0.2002 0.8357 0.4429 5 0.1907 0.4045 0.2849 6 0.0070 0.1242 0.1201 7 0.1294 -1.1146 -0.6534 8 -0.1311 1.7293 0.6737 9 0.1557 0.7776 0.1645 10 0.1315 0.0378 -0.2451 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 5.4474 -0.3156 -0.5495 0.6587 -1.2232 0.3149 2 -0.6758 0.0506 -0.2045 0.0278 -0.0189 0.1649 3 -1.2625 0.1063 -0.1299 -0.1814 0.5675 0.0664 4 -0.6028 -0.0567 0.4735 0.0617 -0.6482 -0.3131 5 0.9595 -0.0201 0.0245 0.1013 -0.2885 -0.1076 6 0.9110 -0.1016 0.1423 0.1066 0.2447 0.0549 7 -1.5463 0.1009 -0.0023 -0.3336 0.9115 0.0103 8 0.3744 -0.1298 -0.0292 0.3760 -1.2738 0.1121 9 0.8288 0.0275 -0.0184 0.1845 -0.4689 0.0180 10 -0.8279 0.0734 -0.0505 -0.0939 -0.2064 -0.0187 <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 -76.3632 132.0292 -56.3380 -0.2240 90.01 2 30.1312 -47.8044 -9.1938 -8.9557 94.72 3 37.1899 -99.7529 -36.2965 -32.9532 99.62 4 11.5339 -83.4088 20.5136 -17.1204 97.96 5 6.1051 10.6850 58.8640 25.2180 68.12 6 -33.5038 -4.1708 14.2307 -7.8146 119.00 7 40.5367 -69.7502 -20.5625 -16.5920 93.58 8 47.3379 -75.6209 39.2958 3.6709 89.38 9 11.9454 23.6469 29.0833 21.5585 76.15 10 10.5564 -10.7646 -21.2135 -7.1406 109.30 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) 1 214.8135 816.6757 -1030.2392 0.4167 2 -92.5221 -3.9869 69.0073 -9.1672 3 -125.9952 71.6955 -45.9298 -33.4098 4 -75.3596 -6.3974 29.1070 -17.5500 5 71.5894 20.0458 -15.3956 25.4132 6 -0.5430 8.2963 -30.6538 -7.6335 7 -73.5295 146.2123 -123.5802 -16.9658 8 -8.4213 366.9756 -339.0096 6.5149 9 39.2002 52.1465 -34.6139 18.9109 10 -29.2253 1.8341 6.8998 -6.8305 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.8400 -0.0773 -0.2149 1.1322 0.7548 2 -0.0767 -0.0000 -0.0118 0.0885 0.0590 3 -0.1505 -0.0042 -0.0023 0.1570 0.1046 4 -0.0517 -0.0000 -0.0017 0.0534 0.0356 5 -0.0524 -0.0009 -0.0011 0.0543 0.0362 6 -0.0023 -0.0017 -0.0257 0.0298 0.0199 7 -0.1262 -0.0067 -0.0138 0.1468 0.0979 8 -0.0017 -0.0175 -0.1006 0.1198 0.0798 9 -0.0250 -0.0021 -0.0176 0.0446 0.0297 10 -0.0200 -0.0010 -0.0003 0.0213 0.0142 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 4.1149 eV 301.31 nm f=0.7552 =0.000 113 -> 114 0.70011 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-DFT) = -1793.98892001 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 4.6122 eV 268.82 nm f=0.0591 =0.000 110 -> 114 0.37714 113 -> 115 0.54943 113 -> 117 0.17152 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 4.9096 eV 252.54 nm f=0.1047 =0.000 108 -> 114 0.18472 109 -> 114 0.15290 112 -> 114 0.61564 113 -> 115 0.15547 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 4.9542 eV 250.26 nm f=0.0355 =0.000 107 -> 114 0.13676 110 -> 114 0.37958 112 -> 114 0.19455 113 -> 115 -0.37299 113 -> 117 0.31597 113 -> 118 0.14895 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 5.0491 eV 245.56 nm f=0.0362 =0.000 106 -> 114 0.15148 108 -> 114 0.40169 109 -> 114 0.44350 109 -> 115 0.10107 112 -> 114 -0.24915 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 5.2736 eV 235.10 nm f=0.0195 =0.000 111 -> 114 -0.15637 111 -> 115 -0.12296 111 -> 117 0.16201 111 -> 118 -0.22583 112 -> 116 0.43662 113 -> 116 0.39293 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 5.3084 eV 233.56 nm f=0.0978 =0.000 107 -> 114 0.22092 108 -> 114 0.14870 110 -> 114 -0.11645 111 -> 114 0.57587 112 -> 116 0.10129 113 -> 117 0.15255 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 5.4001 eV 229.60 nm f=0.0800 =0.000 107 -> 114 -0.18703 110 -> 114 0.33170 111 -> 114 0.27482 113 -> 116 0.21891 113 -> 117 -0.32961 113 -> 120 -0.24486 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 5.4379 eV 228.00 nm f=0.0299 =0.000 107 -> 114 -0.20728 110 -> 114 0.13424 111 -> 114 0.17777 113 -> 118 -0.14205 113 -> 119 0.15558 113 -> 120 0.52202 113 -> 122 -0.15009 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 5.4859 eV 226.00 nm f=0.0141 =0.000 107 -> 114 0.14612 111 -> 114 -0.10987 111 -> 118 0.13353 112 -> 116 -0.28766 113 -> 116 0.49345 113 -> 118 0.10655 113 -> 119 0.14500 113 -> 120 0.18393 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.07095 -24.80576 -24.79898 -19.21346 -14.49201 Alpha occ. eigenvalues -- -14.42860 -14.39668 -14.39220 -14.39170 -10.33520 Alpha occ. eigenvalues -- -10.33108 -10.32089 -10.30741 -10.30474 -10.28673 Alpha occ. eigenvalues -- -10.28649 -10.28129 -10.27965 -10.27646 -10.27087 Alpha occ. eigenvalues -- -10.26651 -10.26123 -10.25733 -10.25709 -10.25618 Alpha occ. eigenvalues -- -10.25134 -10.25083 -10.25014 -10.24517 -10.24475 Alpha occ. eigenvalues -- -10.21766 -8.05408 -5.99045 -5.98694 -5.98456 Alpha occ. eigenvalues -- -1.28664 -1.28230 -1.13856 -1.07879 -1.01463 Alpha occ. eigenvalues -- -0.95522 -0.94859 -0.91685 -0.91454 -0.89152 Alpha occ. eigenvalues -- -0.86084 -0.84087 -0.83297 -0.80668 -0.79955 Alpha occ. eigenvalues -- -0.79796 -0.77888 -0.76030 -0.70464 -0.68833 Alpha occ. eigenvalues -- -0.67213 -0.67011 -0.66900 -0.65689 -0.63674 Alpha occ. eigenvalues -- -0.63108 -0.61683 -0.60232 -0.58718 -0.57601 Alpha occ. eigenvalues -- -0.57105 -0.56557 -0.55317 -0.54435 -0.52751 Alpha occ. eigenvalues -- -0.52556 -0.51728 -0.50722 -0.50306 -0.50171 Alpha occ. eigenvalues -- -0.49126 -0.48438 -0.47590 -0.47450 -0.46566 Alpha occ. eigenvalues -- -0.46424 -0.46038 -0.45683 -0.45396 -0.44866 Alpha occ. eigenvalues -- -0.43814 -0.42756 -0.42594 -0.41964 -0.41469 Alpha occ. eigenvalues -- -0.40343 -0.39891 -0.39555 -0.39029 -0.38689 Alpha occ. eigenvalues -- -0.38686 -0.38564 -0.38033 -0.37566 -0.36920 Alpha occ. eigenvalues -- -0.35772 -0.35094 -0.32851 -0.31971 -0.31811 Alpha occ. eigenvalues -- -0.31498 -0.30462 -0.29874 -0.29513 -0.29193 Alpha occ. eigenvalues -- -0.28627 -0.27267 -0.24830 Alpha virt. eigenvalues -- -0.07462 -0.04195 -0.03052 -0.02532 -0.01820 Alpha virt. eigenvalues -- -0.01460 -0.00556 -0.00376 0.00664 0.00862 Alpha virt. eigenvalues -- 0.01330 0.01517 0.01910 0.02094 0.02357 Alpha virt. eigenvalues -- 0.02616 0.02873 0.03075 0.03213 0.03278 Alpha virt. eigenvalues -- 0.03843 0.03903 0.04742 0.05127 0.05196 Alpha virt. eigenvalues -- 0.05549 0.05710 0.05806 0.06012 0.06765 Alpha virt. eigenvalues -- 0.06998 0.07373 0.07406 0.07963 0.08184 Alpha virt. eigenvalues -- 0.08461 0.08574 0.08856 0.09281 0.09441 Alpha virt. eigenvalues -- 0.09765 0.09990 0.10186 0.10506 0.10927 Alpha virt. eigenvalues -- 0.11127 0.11225 0.11508 0.11745 0.11869 Alpha virt. eigenvalues -- 0.11911 0.12276 0.12473 0.12532 0.12828 Alpha virt. eigenvalues -- 0.12940 0.13005 0.13179 0.13402 0.13564 Alpha virt. eigenvalues -- 0.13752 0.13792 0.13927 0.14110 0.14511 Alpha virt. eigenvalues -- 0.14582 0.14727 0.14989 0.15171 0.15373 Alpha virt. eigenvalues -- 0.15596 0.15873 0.15963 0.16402 0.16644 Alpha virt. eigenvalues -- 0.16744 0.16841 0.16959 0.17253 0.17403 Alpha virt. eigenvalues -- 0.17632 0.17948 0.18265 0.18329 0.18507 Alpha virt. eigenvalues -- 0.18541 0.18972 0.19148 0.19382 0.19505 Alpha virt. eigenvalues -- 0.19875 0.19997 0.20265 0.20446 0.20672 Alpha virt. eigenvalues -- 0.20972 0.20986 0.21485 0.21559 0.21821 Alpha virt. eigenvalues -- 0.22246 0.22413 0.22911 0.23108 0.23165 Alpha virt. eigenvalues -- 0.23490 0.23602 0.23911 0.24136 0.24307 Alpha virt. eigenvalues -- 0.24369 0.24787 0.24893 0.24971 0.25343 Alpha virt. eigenvalues -- 0.25419 0.26029 0.26183 0.26423 0.26470 Alpha virt. eigenvalues -- 0.26666 0.26859 0.27035 0.27155 0.27403 Alpha virt. eigenvalues -- 0.27534 0.27700 0.28074 0.28344 0.28465 Alpha virt. eigenvalues -- 0.28633 0.28799 0.29061 0.29210 0.29376 Alpha virt. eigenvalues -- 0.29866 0.29949 0.30086 0.30356 0.30852 Alpha virt. eigenvalues -- 0.31014 0.31117 0.31291 0.31540 0.31958 Alpha virt. eigenvalues -- 0.32121 0.32366 0.32920 0.32945 0.33223 Alpha virt. eigenvalues -- 0.33599 0.34013 0.34271 0.34371 0.34746 Alpha virt. eigenvalues -- 0.35139 0.35297 0.35504 0.35942 0.36116 Alpha virt. eigenvalues -- 0.36427 0.36919 0.37040 0.37474 0.37633 Alpha virt. eigenvalues -- 0.37777 0.38166 0.38359 0.38689 0.39307 Alpha virt. eigenvalues -- 0.39515 0.39852 0.39916 0.40296 0.40667 Alpha virt. eigenvalues -- 0.40806 0.41134 0.41360 0.41563 0.42016 Alpha virt. eigenvalues -- 0.42275 0.42547 0.42813 0.43271 0.43395 Alpha virt. eigenvalues -- 0.43769 0.44117 0.44493 0.44662 0.45125 Alpha virt. eigenvalues -- 0.45615 0.45636 0.46360 0.46664 0.46776 Alpha virt. eigenvalues -- 0.46968 0.47192 0.47444 0.47930 0.48358 Alpha virt. eigenvalues -- 0.48454 0.48616 0.49313 0.49520 0.49709 Alpha virt. eigenvalues -- 0.50623 0.50705 0.50920 0.51232 0.51838 Alpha virt. eigenvalues -- 0.52095 0.52566 0.53035 0.53293 0.53598 Alpha virt. eigenvalues -- 0.54095 0.54547 0.54732 0.54820 0.55339 Alpha virt. eigenvalues -- 0.55955 0.56085 0.56498 0.56720 0.57026 Alpha virt. eigenvalues -- 0.57546 0.57711 0.57787 0.58696 0.59133 Alpha virt. eigenvalues -- 0.59463 0.59504 0.59612 0.59862 0.60242 Alpha virt. eigenvalues -- 0.60335 0.60940 0.61483 0.61968 0.62119 Alpha virt. eigenvalues -- 0.62409 0.62479 0.63175 0.63576 0.63669 Alpha virt. eigenvalues -- 0.64054 0.64426 0.64501 0.64873 0.65269 Alpha virt. eigenvalues -- 0.66175 0.66231 0.66364 0.66717 0.66861 Alpha virt. eigenvalues -- 0.67375 0.68032 0.68131 0.68570 0.68784 Alpha virt. eigenvalues -- 0.69124 0.69379 0.69670 0.70044 0.70478 Alpha virt. eigenvalues -- 0.70642 0.70879 0.71310 0.71860 0.72085 Alpha virt. eigenvalues -- 0.72237 0.72630 0.73123 0.73276 0.73825 Alpha virt. eigenvalues -- 0.74316 0.74408 0.74556 0.74975 0.75172 Alpha virt. eigenvalues -- 0.75708 0.75849 0.76354 0.76504 0.76822 Alpha virt. eigenvalues -- 0.77247 0.77489 0.77777 0.77955 0.78099 Alpha virt. eigenvalues -- 0.78396 0.78746 0.79343 0.79564 0.79671 Alpha virt. eigenvalues -- 0.79861 0.80672 0.80956 0.81138 0.81659 Alpha virt. eigenvalues -- 0.81889 0.81928 0.82023 0.82630 0.83226 Alpha virt. eigenvalues -- 0.83785 0.84053 0.84387 0.84894 0.85094 Alpha virt. eigenvalues -- 0.85244 0.85847 0.86111 0.86480 0.87042 Alpha virt. eigenvalues -- 0.87330 0.87495 0.88232 0.88460 0.88757 Alpha virt. eigenvalues -- 0.89262 0.89534 0.89896 0.90010 0.90394 Alpha virt. eigenvalues -- 0.90670 0.91207 0.91269 0.91527 0.91820 Alpha virt. eigenvalues -- 0.92235 0.92358 0.92545 0.92916 0.93101 Alpha virt. eigenvalues -- 0.93564 0.93882 0.94402 0.94548 0.94793 Alpha virt. eigenvalues -- 0.95242 0.96020 0.96376 0.96557 0.96872 Alpha virt. eigenvalues -- 0.97055 0.97348 0.98020 0.98159 0.98497 Alpha virt. eigenvalues -- 0.98722 0.99285 0.99324 1.00174 1.00727 Alpha virt. eigenvalues -- 1.01155 1.01768 1.02099 1.02281 1.02463 Alpha virt. eigenvalues -- 1.02787 1.03533 1.03964 1.03996 1.04617 Alpha virt. eigenvalues -- 1.05488 1.05596 1.06122 1.06661 1.07150 Alpha virt. eigenvalues -- 1.07513 1.07941 1.08325 1.09070 1.09220 Alpha virt. eigenvalues -- 1.09625 1.10202 1.10895 1.11216 1.11670 Alpha virt. eigenvalues -- 1.12086 1.12376 1.13155 1.13429 1.13791 Alpha virt. eigenvalues -- 1.14588 1.14661 1.15735 1.16153 1.16463 Alpha virt. eigenvalues -- 1.16539 1.17453 1.18209 1.18672 1.19454 Alpha virt. eigenvalues -- 1.19797 1.20187 1.20643 1.21356 1.21696 Alpha virt. eigenvalues -- 1.21938 1.22000 1.22514 1.23589 1.23736 Alpha virt. eigenvalues -- 1.23905 1.24358 1.24963 1.25412 1.26761 Alpha virt. eigenvalues -- 1.27322 1.27944 1.28311 1.28631 1.28976 Alpha virt. eigenvalues -- 1.29374 1.29587 1.29944 1.30374 1.31269 Alpha virt. eigenvalues -- 1.32061 1.32503 1.33130 1.34109 1.34518 Alpha virt. eigenvalues -- 1.34682 1.35294 1.35722 1.36171 1.37223 Alpha virt. eigenvalues -- 1.37446 1.38275 1.38525 1.39094 1.40194 Alpha virt. eigenvalues -- 1.40463 1.41207 1.42417 1.42982 1.43761 Alpha virt. eigenvalues -- 1.43848 1.43926 1.44566 1.44805 1.45200 Alpha virt. eigenvalues -- 1.45447 1.46327 1.46389 1.47144 1.47241 Alpha virt. eigenvalues -- 1.48135 1.48559 1.48739 1.49778 1.50600 Alpha virt. eigenvalues -- 1.51687 1.52600 1.53110 1.53674 1.53976 Alpha virt. eigenvalues -- 1.54966 1.55168 1.56172 1.56230 1.56490 Alpha virt. eigenvalues -- 1.57632 1.58432 1.58783 1.59554 1.61154 Alpha virt. eigenvalues -- 1.61261 1.61570 1.62417 1.62707 1.63681 Alpha virt. eigenvalues -- 1.64985 1.65113 1.66492 1.67276 1.67506 Alpha virt. eigenvalues -- 1.67833 1.69115 1.70178 1.70822 1.71832 Alpha virt. eigenvalues -- 1.72788 1.74124 1.74537 1.74855 1.75398 Alpha virt. eigenvalues -- 1.76292 1.77777 1.78098 1.78645 1.79617 Alpha virt. eigenvalues -- 1.80117 1.80518 1.81399 1.81443 1.82453 Alpha virt. eigenvalues -- 1.84284 1.85400 1.85592 1.87082 1.87469 Alpha virt. eigenvalues -- 1.88610 1.89763 1.90302 1.91139 1.92202 Alpha virt. eigenvalues -- 1.92855 1.93140 1.93570 1.94589 1.95868 Alpha virt. eigenvalues -- 1.96460 1.96897 1.98297 1.98850 1.99132 Alpha virt. eigenvalues -- 1.99869 2.01705 2.02388 2.02419 2.03367 Alpha virt. eigenvalues -- 2.04643 2.05154 2.05907 2.06303 2.08236 Alpha virt. eigenvalues -- 2.08747 2.09435 2.10179 2.10457 2.11714 Alpha virt. eigenvalues -- 2.12664 2.13690 2.14971 2.15799 2.17358 Alpha virt. eigenvalues -- 2.18029 2.18381 2.20137 2.20532 2.21563 Alpha virt. eigenvalues -- 2.23892 2.25111 2.25804 2.27020 2.27768 Alpha virt. eigenvalues -- 2.28631 2.29874 2.31066 2.31748 2.32109 Alpha virt. eigenvalues -- 2.34463 2.35547 2.36206 2.37258 2.37536 Alpha virt. eigenvalues -- 2.39321 2.40107 2.40896 2.42256 2.43734 Alpha virt. eigenvalues -- 2.44313 2.45917 2.47852 2.48387 2.48776 Alpha virt. eigenvalues -- 2.50118 2.50519 2.51227 2.51763 2.53841 Alpha virt. eigenvalues -- 2.54360 2.55236 2.57219 2.58023 2.58446 Alpha virt. eigenvalues -- 2.59208 2.60303 2.60845 2.63347 2.64740 Alpha virt. eigenvalues -- 2.65448 2.66255 2.68460 2.68860 2.69109 Alpha virt. eigenvalues -- 2.71454 2.73128 2.75029 2.76692 2.78019 Alpha virt. eigenvalues -- 2.80230 2.80657 2.81717 2.82403 2.85117 Alpha virt. eigenvalues -- 2.85805 2.86553 2.89098 2.89473 2.90400 Alpha virt. eigenvalues -- 2.91359 2.91983 2.92461 2.92686 2.92810 Alpha virt. eigenvalues -- 2.93467 2.95688 2.96049 2.97017 2.97366 Alpha virt. eigenvalues -- 2.97780 2.98508 2.99460 3.00698 3.02189 Alpha virt. eigenvalues -- 3.02525 3.04642 3.05091 3.05891 3.06961 Alpha virt. eigenvalues -- 3.09053 3.09731 3.11678 3.11941 3.12055 Alpha virt. eigenvalues -- 3.14703 3.14920 3.16050 3.16186 3.17380 Alpha virt. eigenvalues -- 3.17527 3.18019 3.18681 3.20363 3.20811 Alpha virt. eigenvalues -- 3.21360 3.21974 3.23886 3.24842 3.25327 Alpha virt. eigenvalues -- 3.25904 3.26148 3.27342 3.28305 3.29231 Alpha virt. eigenvalues -- 3.30094 3.31014 3.32751 3.33462 3.34018 Alpha virt. eigenvalues -- 3.34789 3.35272 3.35592 3.36664 3.36756 Alpha virt. eigenvalues -- 3.37993 3.38487 3.39593 3.39817 3.40702 Alpha virt. eigenvalues -- 3.41665 3.42097 3.42285 3.42831 3.43337 Alpha virt. eigenvalues -- 3.43712 3.44928 3.45312 3.46154 3.46344 Alpha virt. eigenvalues -- 3.47173 3.47349 3.47831 3.48362 3.48839 Alpha virt. eigenvalues -- 3.49718 3.50483 3.50742 3.51157 3.51731 Alpha virt. eigenvalues -- 3.52217 3.52672 3.52871 3.53634 3.54574 Alpha virt. eigenvalues -- 3.55582 3.56339 3.57766 3.57858 3.58784 Alpha virt. eigenvalues -- 3.59828 3.60389 3.60983 3.61420 3.61948 Alpha virt. eigenvalues -- 3.62002 3.62499 3.62957 3.63195 3.64503 Alpha virt. eigenvalues -- 3.64992 3.65372 3.66231 3.66612 3.67712 Alpha virt. eigenvalues -- 3.67859 3.68583 3.68788 3.69216 3.69714 Alpha virt. eigenvalues -- 3.69859 3.70828 3.71250 3.71779 3.72358 Alpha virt. eigenvalues -- 3.73150 3.73384 3.74457 3.75065 3.76000 Alpha virt. eigenvalues -- 3.76907 3.77185 3.77291 3.79013 3.79332 Alpha virt. eigenvalues -- 3.79509 3.80468 3.81319 3.81606 3.83099 Alpha virt. eigenvalues -- 3.84905 3.85507 3.86370 3.86461 3.87124 Alpha virt. eigenvalues -- 3.87238 3.88523 3.89084 3.90271 3.91037 Alpha virt. eigenvalues -- 3.92080 3.92677 3.93579 3.94334 3.94936 Alpha virt. eigenvalues -- 3.96522 3.97772 3.99199 4.00577 4.01111 Alpha virt. eigenvalues -- 4.01544 4.02807 4.03050 4.03879 4.06031 Alpha virt. eigenvalues -- 4.06755 4.07963 4.08736 4.09832 4.10259 Alpha virt. eigenvalues -- 4.10522 4.11815 4.12069 4.13238 4.14897 Alpha virt. eigenvalues -- 4.15921 4.16431 4.18021 4.19150 4.19707 Alpha virt. eigenvalues -- 4.21077 4.21903 4.23588 4.24578 4.27000 Alpha virt. eigenvalues -- 4.27646 4.28911 4.29352 4.32774 4.34737 Alpha virt. eigenvalues -- 4.41637 4.42128 4.43741 4.46202 4.54401 Alpha virt. eigenvalues -- 4.55213 4.55982 4.58853 4.59987 4.60352 Alpha virt. eigenvalues -- 4.67853 4.70780 4.71909 4.79912 4.82295 Alpha virt. eigenvalues -- 4.83909 4.84427 4.85571 4.86977 4.89746 Alpha virt. eigenvalues -- 4.90427 4.97816 5.03473 5.05343 5.05796 Alpha virt. eigenvalues -- 5.06679 5.09723 5.10414 5.10869 5.13477 Alpha virt. eigenvalues -- 5.14282 5.16311 5.16841 5.21293 5.22331 Alpha virt. eigenvalues -- 5.25649 5.28953 5.29846 5.31724 5.32625 Alpha virt. eigenvalues -- 5.36255 5.38074 5.42901 5.45245 5.49281 Alpha virt. eigenvalues -- 5.57493 5.57821 5.61673 5.69193 5.71480 Alpha virt. eigenvalues -- 5.78104 5.83030 5.98386 5.99211 6.39372 Alpha virt. eigenvalues -- 6.49566 6.54640 6.66944 6.80597 6.91139 Alpha virt. eigenvalues -- 7.03465 7.13257 7.23239 7.30022 7.52920 Alpha virt. eigenvalues -- 8.22345 8.28306 8.30003 8.30669 8.31974 Alpha virt. eigenvalues -- 8.33132 8.35201 8.36277 8.37894 8.41338 Alpha virt. eigenvalues -- 8.42453 8.45614 8.45876 8.46223 8.46684 Alpha virt. eigenvalues -- 8.51204 8.52098 8.53322 8.54412 8.54814 Alpha virt. eigenvalues -- 8.56109 8.56529 8.56776 8.57949 8.59423 Alpha virt. eigenvalues -- 8.59470 8.60187 8.62274 8.62316 8.63778 Alpha virt. eigenvalues -- 8.65591 8.69280 8.70315 8.73319 8.74946 Alpha virt. eigenvalues -- 8.75563 8.76623 8.79044 8.79271 8.80459 Alpha virt. eigenvalues -- 8.80944 8.82293 8.82610 8.83410 8.84506 Alpha virt. eigenvalues -- 8.86646 8.87802 8.92350 8.93531 8.97471 Alpha virt. eigenvalues -- 8.98818 9.01518 9.11013 9.20557 9.21507 Alpha virt. eigenvalues -- 9.23551 9.29612 9.30473 9.55378 9.60292 Alpha virt. eigenvalues -- 9.79753 9.82337 17.45062 17.87130 17.95790 Alpha virt. eigenvalues -- 23.81735 23.84230 23.98012 24.04516 24.09152 Alpha virt. eigenvalues -- 24.11548 24.12947 24.13489 24.15008 24.16828 Alpha virt. eigenvalues -- 24.17956 24.18346 24.20082 24.22163 24.26182 Alpha virt. eigenvalues -- 24.27713 24.28506 24.30089 24.31606 24.35855 Alpha virt. eigenvalues -- 24.36121 24.39746 35.72654 35.75178 35.85149 Alpha virt. eigenvalues -- 35.89473 35.99499 50.30634 67.00723 67.06146 Alpha virt. eigenvalues -- 189.64414 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 19.333416 -0.006062 0.000023 -0.007363 -0.066902 -0.085692 2 F -0.006062 9.236898 -0.001275 -0.003425 -0.010934 0.000289 3 F 0.000023 -0.001275 9.368934 0.000018 0.000009 -0.000002 4 O -0.007363 -0.003425 0.000018 8.466487 -0.026455 0.006535 5 N -0.066902 -0.010934 0.000009 -0.026455 6.898576 0.000174 6 N -0.085692 0.000289 -0.000002 0.006535 0.000174 7.217921 7 N -0.016814 0.000580 -0.000005 0.048751 0.067496 0.003254 8 N -0.001312 0.001188 0.000146 -0.003322 0.108237 -0.000226 9 N 0.000063 0.000000 0.000000 -0.000000 -0.000000 0.000032 10 C -0.641123 -0.100961 0.000133 0.360137 -0.099714 -0.152085 11 C 0.457853 -0.102498 0.000612 -0.217219 -0.130768 -0.282805 12 C 1.047582 0.074630 0.002273 -0.085034 -0.957626 0.090416 13 C -0.227840 -0.039700 0.009446 -0.044276 0.117321 0.018334 14 C -0.127318 0.013503 -0.000543 0.088245 -0.023590 0.020757 15 C -2.266639 0.020576 0.000058 0.008248 -0.054095 0.019041 16 C -0.141026 0.263625 -0.024141 0.049026 0.204193 0.018597 17 C -0.067120 -0.006617 -0.081987 -0.142439 0.280210 0.020323 18 C 2.709157 0.003697 -0.000001 -0.078517 -0.028470 0.149385 19 C -0.022029 -0.045292 -0.155996 0.017973 0.053648 0.004571 20 C 0.012226 -0.005837 -0.136077 0.049426 -0.037387 0.001502 21 C 0.013832 -0.021216 -0.001651 -0.032493 0.195271 0.010381 22 C -2.973815 -0.004567 -0.000001 0.021702 0.008357 0.050802 23 C -0.014757 0.043435 0.365853 0.014471 0.069361 -0.000214 24 C 0.334633 0.000192 0.000000 -0.020292 0.000893 -0.217267 25 C -0.000681 -0.002840 -0.000046 0.034675 -0.137254 0.000350 26 C -0.289570 0.000017 -0.000000 -0.002707 -0.000535 -0.001968 27 C 0.289700 0.000002 -0.000000 0.004259 0.003255 0.156583 28 C 0.018536 0.000002 0.000000 -0.000681 0.000028 -0.000177 29 C -0.010244 -0.000007 -0.000000 0.007614 0.001158 0.051807 30 C -0.050468 0.000000 -0.000000 0.000679 0.000261 0.025080 31 C -0.014348 -0.000000 -0.000000 0.000128 0.000032 -0.000154 32 H -0.221331 0.026246 -0.000040 -0.008773 -0.024304 0.023312 33 H -0.077658 0.003011 0.000013 0.025748 0.032118 -0.039679 34 H -0.091365 -0.034724 -0.000289 0.019308 0.087189 0.007698 35 H 0.011492 -0.000570 0.000067 -0.017622 -0.001927 -0.020858 36 H -0.016293 0.001342 -0.001144 0.011236 0.010924 0.007999 37 H -0.009030 -0.001003 -0.000004 0.004529 -0.001415 0.012975 38 H 0.004059 -0.000133 0.000107 0.056319 -0.003962 -0.004954 39 H -0.003354 -0.001127 -0.005046 0.025302 -0.002606 0.004199 40 H 0.002077 -0.020579 -0.015575 0.000095 -0.003444 -0.000052 41 H 0.000305 0.000648 -0.014279 -0.000253 -0.003046 -0.000050 42 H 0.001167 0.008066 -0.000008 -0.001245 -0.081806 0.000479 43 H -0.225486 -0.000109 -0.000000 -0.000283 -0.000608 0.011883 44 H -0.000063 -0.000079 -0.000033 0.001727 0.040854 -0.000104 45 H 0.018417 0.000002 -0.000000 0.000204 -0.000055 0.005005 46 H -0.008468 0.000002 -0.000000 0.004423 -0.000945 0.014296 47 H 0.000119 -0.000000 0.000000 -0.000008 0.000003 -0.000106 48 H 0.001452 -0.000000 0.000000 -0.000099 0.000006 -0.000621 7 8 9 10 11 12 1 S -0.016814 -0.001312 0.000063 -0.641123 0.457853 1.047582 2 F 0.000580 0.001188 0.000000 -0.100961 -0.102498 0.074630 3 F -0.000005 0.000146 0.000000 0.000133 0.000612 0.002273 4 O 0.048751 -0.003322 -0.000000 0.360137 -0.217219 -0.085034 5 N 0.067496 0.108237 -0.000000 -0.099714 -0.130768 -0.957626 6 N 0.003254 -0.000226 0.000032 -0.152085 -0.282805 0.090416 7 N 7.306325 -0.026956 -0.000000 -0.131222 -0.145443 -0.478304 8 N -0.026956 6.998742 0.000000 0.004832 0.005191 0.032315 9 N -0.000000 0.000000 7.073819 -0.000012 0.000027 0.000001 10 C -0.131222 0.004832 -0.000012 15.615380 -1.744133 -3.741303 11 C -0.145443 0.005191 0.000027 -1.744133 9.402895 0.760724 12 C -0.478304 0.032315 0.000001 -3.741303 0.760724 16.504322 13 C 0.190803 -0.018733 -0.000002 2.508942 -1.704593 -2.597392 14 C -0.025590 0.000923 0.000000 0.086762 -0.628369 -0.140355 15 C -0.037543 0.004063 0.000020 -1.945569 0.932518 0.209008 16 C 0.121802 0.012468 -0.000000 -0.604894 -0.806670 -0.965313 17 C 0.213970 0.010528 0.000000 -1.445110 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-0.000518 -0.009593 0.001056 -0.003831 0.000603 -0.044106 35 H -0.015576 0.011300 -0.004796 0.000101 0.000683 -0.000012 36 H -0.015568 0.000127 -0.002447 -0.001355 -0.002270 0.000007 37 H 0.621780 -0.001042 0.000867 0.000095 -0.000249 -0.000061 38 H -0.001042 0.443959 -0.027401 -0.000548 -0.000154 0.001643 39 H 0.000867 -0.027401 0.732729 0.002832 -0.005308 -0.000249 40 H 0.000095 -0.000548 0.002832 0.704787 0.002089 0.000121 41 H -0.000249 -0.000154 -0.005308 0.002089 0.672138 -0.000061 42 H -0.000061 0.001643 -0.000249 0.000121 -0.000061 0.663058 43 H -0.001248 -0.000267 0.000059 -0.000004 0.000002 -0.000130 44 H 0.000024 -0.006234 -0.000560 0.000006 0.000153 0.000122 45 H 0.000546 0.000093 -0.000006 0.000000 -0.000000 0.000015 46 H 0.001962 -0.007134 0.001050 0.000004 -0.000031 -0.000026 47 H -0.000017 -0.000013 0.000000 -0.000000 0.000000 -0.000001 48 H -0.000024 0.000310 -0.000044 0.000000 0.000001 0.000000 43 44 45 46 47 48 1 S -0.225486 -0.000063 0.018417 -0.008468 0.000119 0.001452 2 F -0.000109 -0.000079 0.000002 0.000002 -0.000000 -0.000000 3 F -0.000000 -0.000033 -0.000000 -0.000000 0.000000 0.000000 4 O -0.000283 0.001727 0.000204 0.004423 -0.000008 -0.000099 5 N -0.000608 0.040854 -0.000055 -0.000945 0.000003 0.000006 6 N 0.011883 -0.000104 0.005005 0.014296 -0.000106 -0.000621 7 N 0.000028 -0.071181 0.000051 -0.002122 -0.000005 0.000014 8 N -0.000005 -0.024917 -0.000001 -0.000049 0.000000 0.000001 9 N -0.000019 -0.000000 -0.000152 -0.000798 -0.003473 -0.002544 10 C 0.015246 0.017048 -0.005299 0.035083 0.000187 -0.002405 11 C -0.006102 0.001423 -0.002977 -0.011684 0.000176 0.000554 12 C -0.019554 -0.013141 0.005757 -0.016030 -0.000246 0.000978 13 C 0.007282 0.002921 -0.000873 0.009376 0.000032 -0.000416 14 C -0.007014 0.000509 0.000071 0.000599 0.000041 0.000420 15 C -0.006903 0.000641 -0.015233 -0.061712 0.002293 0.008585 16 C 0.002395 0.001523 -0.000038 -0.000768 0.000003 -0.000003 17 C 0.000418 0.001575 -0.000157 -0.001331 -0.000000 -0.000037 18 C -0.209550 -0.000612 -0.003104 -0.024610 0.000184 -0.001222 19 C -0.000017 0.002252 0.000022 -0.000254 -0.000000 0.000006 20 C -0.000017 -0.001364 -0.000010 -0.001171 0.000000 0.000028 21 C -0.000875 -0.040805 0.000102 -0.000671 -0.000004 0.000014 22 C 0.585320 -0.000005 -0.032068 0.010474 0.008938 -0.002272 23 C 0.000055 -0.001076 -0.000003 -0.000078 0.000000 -0.000002 24 C -0.073567 0.000074 -0.101193 -0.206043 0.045263 0.048334 25 C 0.000102 0.434299 0.000010 0.000262 -0.000000 -0.000018 26 C 0.099313 -0.000054 0.404693 0.014400 -0.010783 -0.005403 27 C -0.024182 -0.000115 0.014948 0.408944 -0.005425 -0.021089 28 C -0.033222 0.000011 0.054667 -0.023896 0.357929 0.041299 29 C 0.013483 0.000066 -0.016852 0.174068 0.023704 0.349875 30 C 0.017071 0.000010 -0.001304 0.014289 -0.044798 -0.034654 31 C 0.002790 0.000001 0.023025 0.041474 -0.065296 -0.072780 32 H 0.009860 -0.000096 -0.000436 -0.001559 0.000012 -0.000003 33 H -0.005227 -0.004073 -0.000640 -0.002753 0.000032 -0.000018 34 H 0.005483 0.003571 -0.000721 0.000063 0.000027 0.000006 35 H -0.000162 -0.000030 0.000023 -0.006912 -0.000008 0.000326 36 H -0.000108 -0.000016 -0.000033 0.000116 0.000001 -0.000018 37 H -0.001248 0.000024 0.000546 0.001962 -0.000017 -0.000024 38 H -0.000267 -0.006234 0.000093 -0.007134 -0.000013 0.000310 39 H 0.000059 -0.000560 -0.000006 0.001050 0.000000 -0.000044 40 H -0.000004 0.000006 0.000000 0.000004 -0.000000 0.000000 41 H 0.000002 0.000153 -0.000000 -0.000031 0.000000 0.000001 42 H -0.000130 0.000122 0.000015 -0.000026 -0.000001 0.000000 43 H 0.895404 0.000004 -0.045053 -0.000239 0.001987 -0.000445 44 H 0.000004 0.679976 -0.000001 0.000092 0.000000 -0.000004 45 H -0.045053 -0.000001 0.725541 -0.001024 -0.016585 0.002018 46 H -0.000239 0.000092 -0.001024 0.731559 0.001941 -0.019701 47 H 0.001987 0.000000 -0.016585 0.001941 0.654085 -0.000684 48 H -0.000445 -0.000004 0.002018 -0.019701 -0.000684 0.652077 Mulliken charges: 1 1 S -0.571935 2 F -0.288399 3 F -0.309549 4 O -0.634762 5 N 0.518275 6 N -0.146964 7 N -0.484853 8 N -0.436550 9 N -0.323629 10 C 0.556852 11 C 0.087192 12 C -0.441819 13 C 0.378538 14 C -0.450475 15 C 1.182416 16 C 0.134135 17 C 0.044017 18 C -0.055388 19 C -0.032113 20 C -0.328411 21 C 0.355760 22 C 0.463363 23 C -0.354396 24 C 1.105976 25 C 0.285249 26 C -0.311347 27 C -0.053708 28 C -0.508385 29 C -0.588889 30 C 1.021854 31 C -0.800492 32 H 0.049854 33 H 0.136273 34 H 0.068356 35 H 0.054460 36 H 0.024446 37 H 0.035778 38 H 0.517147 39 H 0.016097 40 H 0.056931 41 H 0.055356 42 H -0.026984 43 H -0.007789 44 H -0.024321 45 H -0.011396 46 H -0.064466 47 H 0.050494 48 H 0.058202 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.571935 2 F -0.288399 3 F -0.309549 4 O -0.117615 5 N 0.518275 6 N -0.146964 7 N -0.484853 8 N -0.436550 9 N -0.323629 10 C 0.556852 11 C 0.137046 12 C -0.237190 13 C 0.378538 14 C -0.335791 15 C 1.182416 16 C 0.134135 17 C 0.060114 18 C -0.055388 19 C 0.024817 20 C -0.273055 21 C 0.328776 22 C 0.455574 23 C -0.354396 24 C 1.105976 25 C 0.260928 26 C -0.322743 27 C -0.118174 28 C -0.457891 29 C -0.530687 30 C 1.021854 31 C -0.800492 Electronic spatial extent (au): = 17393.4116 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2616 Y= -3.4747 Z= 5.3409 Tot= 8.2634 Quadrupole moment (field-independent basis, Debye-Ang): XX= -259.8967 YY= -194.0712 ZZ= -168.8698 XY= -5.1650 XZ= 26.3299 YZ= -6.4348 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.2841 YY= 13.5414 ZZ= 38.7428 XY= -5.1650 XZ= 26.3299 YZ= -6.4348 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -620.8575 YYY= 5.7516 ZZZ= -34.2596 XYY= 12.7251 XXY= -143.6556 XXZ= 236.5053 XZZ= -29.1646 YZZ= 14.2928 YYZ= -36.3493 XYZ= 26.4515 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -26494.0657 YYYY= -3059.9746 ZZZZ= -1983.5363 XXXY= -731.6688 XXXZ= 1694.4258 YYYX= 374.9739 YYYZ= 24.9117 ZZZX= 61.3140 ZZZY= 138.8179 XXYY= -4003.4476 XXZZ= -3483.9664 YYZZ= -833.5416 XXYZ= 77.6468 YYXZ= 66.7957 ZZXY= -49.9342 N-N= 3.095731697298D+03 E-N=-1.039785484606D+04 KE= 1.788254449334D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RPBE1PBE TD-FC\6-311++G(2d,3p)\C 22H17F2N5O1S1\JACOL\27-Jun-2023\0\\# PBE1PBE/6-311++G(2d,3p) TD=(NStat es=10) nosymm scrf=(cpcm, solvent=chloroform)\\Ravuconazole_Conformer3 D_COMPOUND_CID_467825_PBE1PBE_opt_chloroform_UV\\0,1\S,0,0.747124,-1.7 09256,2.571365\F,0,-3.564336,-1.101392,1.742716\F,0,-7.000651,-1.09242 1,-1.427756\O,0,-0.86164,0.273346,-1.259778\N,0,-2.120108,2.033935,0.7 1988\N,0,1.546558,-1.026231,0.237132\N,0,-1.816567,2.732724,-0.393771\ N,0,-3.49904,3.732975,0.722383\N,0,8.638082,0.955662,-1.671411\C,0,-1. 551099,-0.214858,-0.139021\C,0,-0.886721,-1.56796,0.262909\C,0,-1.4215 61,0.801591,1.018304\C,0,-3.02817,-0.45507,-0.473509\C,0,-0.802797,-2. 51904,-0.932069\C,0,0.476096,-1.38925,0.874509\C,0,-3.962145,-0.883091 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Job cpu time: 0 days 20 hours 0 minutes 57.9 seconds. Elapsed time: 0 days 5 hours 0 minutes 29.5 seconds. File lengths (MBytes): RWF= 5214 Int= 0 D2E= 0 Chk= 387 Scr= 1 Normal termination of Gaussian 16 at Tue Jun 27 12:12:40 2023.