Entering Gaussian System, Link 0=g16 Input=Ravuconazole_Conformer3D_COMPOUND_CID_467825_M062X_opt_acetonitrile_UV.com Output=Ravuconazole_Conformer3D_COMPOUND_CID_467825_M062X_opt_acetonitrile_UV.log Initial command: /opt/g16/l1.exe "/tmp/Gau-55146.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= 55148. 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 3-Jul-2023 ****************************************** %NProcShared=4 Will use up to 4 processors via shared memory. %mem=3000mb %chk=Ravuconazole_Conformer3D_COMPOUND_CID_467825_M062X_opt_acetonitrile_UV.chk ---------------------------------------------------------------------- # M062X/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf=(cpcm, solvent=ace tonitrile) ---------------------------------------------------------------------- 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=2,74=-55/1,2,3,8; 4//1; 5/5=2,38=5,53=2/2; 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_M062X_opt_acetonitrile_UV ---------------------------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 0.75791 -1.55057 2.61306 F -3.55551 -0.9245 1.74037 F -6.93873 -0.98676 -1.49134 O -0.78348 0.30695 -1.22174 N -2.20394 2.00466 0.78457 N 1.56924 -1.03689 0.23865 N -1.99479 2.74264 -0.3252 N -3.82992 3.46625 0.76482 N 8.69693 0.78018 -1.73125 C -1.50668 -0.17944 -0.11663 C -0.86755 -1.53779 0.29104 C -1.38787 0.83409 1.04703 C -2.97627 -0.39749 -0.48979 C -0.7835 -2.4911 -0.90368 C 0.49877 -1.34944 0.89963 C -3.93464 -0.76445 0.45313 C -3.42028 -0.23746 -1.80305 C 2.66916 -0.93261 1.06661 C -5.27006 -0.96857 0.15285 C -4.75203 -0.43326 -2.15814 C -3.30681 2.43855 1.41297 C 2.41628 -1.17366 2.38963 C -5.65181 -0.79554 -1.16897 C 3.97395 -0.57416 0.47941 C -2.99364 3.60803 -0.29253 C 5.15812 -0.66633 1.22311 C 4.03436 -0.13211 -0.8485 C 6.37539 -0.31686 0.66055 C 5.24718 0.21837 -1.42244 C 6.42105 0.12767 -0.66646 C 7.68172 0.48909 -1.25618 H -1.51944 -1.96936 1.05773 H -0.34356 1.14435 1.13196 H -1.71898 0.40736 1.99365 H -0.12522 -2.07325 -1.66607 H -1.77357 -2.65101 -1.33658 H -0.38352 -3.45533 -0.58307 H -1.02659 1.24179 -1.34163 H -2.69506 0.0395 -2.55911 H -5.9803 -1.24914 0.92033 H -5.09359 -0.31004 -3.17867 H -3.67488 1.98547 2.32303 H 3.09559 -1.14333 3.2286 H -3.11518 4.36481 -1.05411 H 5.13537 -1.02479 2.24641 H 3.11752 -0.06496 -1.42205 H 7.28958 -0.39139 1.23846 H 5.29086 0.56265 -2.4496 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757911 -1.550573 2.613064 2 9 0 -3.555509 -0.924502 1.740370 3 9 0 -6.938734 -0.986755 -1.491343 4 8 0 -0.783480 0.306945 -1.221737 5 7 0 -2.203943 2.004662 0.784570 6 7 0 1.569244 -1.036894 0.238649 7 7 0 -1.994787 2.742642 -0.325202 8 7 0 -3.829924 3.466254 0.764818 9 7 0 8.696931 0.780175 -1.731246 10 6 0 -1.506683 -0.179440 -0.116627 11 6 0 -0.867546 -1.537789 0.291035 12 6 0 -1.387871 0.834090 1.047030 13 6 0 -2.976267 -0.397494 -0.489794 14 6 0 -0.783495 -2.491103 -0.903682 15 6 0 0.498766 -1.349442 0.899626 16 6 0 -3.934638 -0.764446 0.453127 17 6 0 -3.420277 -0.237459 -1.803048 18 6 0 2.669161 -0.932609 1.066607 19 6 0 -5.270055 -0.968567 0.152848 20 6 0 -4.752030 -0.433256 -2.158137 21 6 0 -3.306805 2.438545 1.412968 22 6 0 2.416283 -1.173661 2.389633 23 6 0 -5.651807 -0.795542 -1.168971 24 6 0 3.973953 -0.574161 0.479408 25 6 0 -2.993644 3.608028 -0.292534 26 6 0 5.158122 -0.666333 1.223106 27 6 0 4.034361 -0.132108 -0.848504 28 6 0 6.375390 -0.316859 0.660551 29 6 0 5.247182 0.218374 -1.422440 30 6 0 6.421055 0.127668 -0.666456 31 6 0 7.681723 0.489090 -1.256175 32 1 0 -1.519435 -1.969357 1.057728 33 1 0 -0.343563 1.144346 1.131963 34 1 0 -1.718982 0.407356 1.993654 35 1 0 -0.125216 -2.073251 -1.666067 36 1 0 -1.773570 -2.651009 -1.336584 37 1 0 -0.383521 -3.455327 -0.583068 38 1 0 -1.026595 1.241786 -1.341631 39 1 0 -2.695064 0.039500 -2.559111 40 1 0 -5.980302 -1.249141 0.920327 41 1 0 -5.093592 -0.310038 -3.178667 42 1 0 -3.674884 1.985472 2.323025 43 1 0 3.095588 -1.143329 3.228596 44 1 0 -3.115184 4.364812 -1.054111 45 1 0 5.135375 -1.024785 2.246405 46 1 0 3.117520 -0.064959 -1.422048 47 1 0 7.289580 -0.391385 1.238455 48 1 0 5.290860 0.562646 -2.449604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445127 0.000000 3 F 8.740846 4.679108 0.000000 4 O 4.531220 4.239656 6.295514 0.000000 5 N 4.975507 3.364563 6.045379 2.987512 0.000000 6 N 2.561245 5.341432 8.682228 3.077977 4.877093 7 N 5.885784 4.488918 6.301658 2.864203 1.349057 8 N 7.045055 4.506189 5.880838 4.817515 2.186425 9 N 9.345237 12.848359 15.737014 9.505879 11.254233 10 C 3.802579 2.863781 5.661164 1.407431 2.463459 11 C 2.834447 3.114777 6.351365 2.387172 3.818179 12 C 3.569798 2.876112 6.369529 2.406340 1.450895 13 C 4.990131 2.363660 4.129343 2.416669 2.826808 14 C 3.953231 4.138757 6.363598 2.816067 5.007971 15 C 1.744557 4.162279 7.820785 2.981267 4.309047 16 C 5.225260 1.351426 3.585384 3.725969 3.282243 17 C 6.219612 3.611942 3.610837 2.754450 3.633503 18 C 2.535012 6.261033 9.942720 4.323626 5.696863 19 C 6.536648 2.337057 2.342687 4.862692 4.317431 20 C 7.373751 4.107474 2.352159 4.144168 4.593007 21 C 5.820241 3.388087 5.775691 4.225229 1.341433 22 C 1.715279 6.012148 10.129820 5.047046 5.833048 23 C 7.480531 3.588225 1.340398 4.991880 4.852343 24 C 3.981054 7.642353 11.096884 5.128685 6.701481 25 C 7.009125 4.999222 6.173565 4.079876 2.086759 26 C 4.698481 8.732788 12.401807 6.498243 7.843885 27 C 4.972889 8.058305 11.025084 4.852181 6.793317 28 C 6.073749 10.007897 13.503529 7.428429 8.888745 29 C 6.290312 9.423211 12.245556 6.034651 7.973768 30 C 6.755956 10.316574 13.431543 7.228126 8.945344 31 C 8.189653 11.715499 14.696639 8.467232 10.207252 32 H 2.789400 2.388162 6.068943 3.304412 4.041781 33 H 3.266419 3.868706 7.410776 2.536665 2.078903 34 H 3.217476 2.282724 6.429196 3.350222 2.061179 35 H 4.400462 4.968938 6.901813 2.509198 5.191927 36 H 4.818618 3.952693 5.428868 3.121371 5.134178 37 H 3.891814 4.675997 7.063259 3.836998 5.915729 38 H 5.159587 4.537283 6.319984 0.973348 2.547324 39 H 6.418938 4.489455 4.494670 2.348244 3.909382 40 H 6.954116 2.580210 2.608369 5.832392 4.986637 41 H 8.326053 5.190394 2.590281 4.773605 5.423574 42 H 5.677800 2.970132 5.834060 4.872680 2.128586 43 H 2.451420 6.819076 11.090084 6.079139 6.630848 44 H 7.964974 5.998321 6.591660 4.683079 3.127526 45 H 4.424148 8.706181 12.639474 6.988158 8.073419 46 H 4.904787 7.434314 10.098651 3.923804 6.121312 47 H 6.774656 10.869779 14.500041 8.468442 9.801736 48 H 7.116455 9.900795 12.364541 6.202471 8.289232 6 7 8 9 10 6 N 0.000000 7 N 5.225432 0.000000 8 N 7.050263 2.253771 0.000000 9 N 7.614864 10.960888 13.052488 0.000000 10 C 3.212908 2.969901 4.411970 10.375047 0.000000 11 C 2.488290 4.469061 5.834432 10.046980 1.555569 12 C 3.591461 2.427743 3.601604 10.460638 1.547726 13 C 4.647702 3.294062 4.151064 11.797951 1.531822 14 C 2.992495 5.403143 6.895993 10.063031 2.546810 15 C 1.296341 4.946025 6.476624 8.869423 2.534463 16 C 5.514793 4.082705 4.243458 12.911773 2.561604 17 C 5.450041 3.618985 4.525399 12.160077 2.551318 18 C 1.380655 6.098935 7.853609 6.862625 4.405108 19 C 6.840178 4.972825 4.702778 14.201571 3.854647 20 C 6.787302 4.587850 4.959851 13.510337 3.842455 21 C 6.101930 2.198886 1.322852 12.519024 3.526180 22 C 2.315796 6.493481 7.948832 7.761808 4.760197 23 C 7.360925 5.157954 5.022121 14.445945 4.320771 24 C 2.460632 6.875641 8.792435 5.387740 5.527064 25 C 6.532794 1.321997 1.355528 12.113471 4.072703 26 C 3.739855 8.073566 9.903195 4.831537 6.815539 27 C 2.842066 6.699900 8.797613 4.832293 5.589370 28 C 4.878062 8.966165 10.884450 3.509092 7.921488 29 C 4.226363 7.747385 9.885680 3.508810 6.890435 30 C 5.071044 8.819350 10.875535 2.595988 7.952714 31 C 6.474992 9.978981 12.060926 1.158046 9.282904 32 H 3.328711 4.933699 5.913546 10.941318 2.140812 33 H 3.035564 2.721107 4.204850 9.490054 2.159684 34 H 3.997290 3.302533 3.914457 11.068203 2.200610 35 H 2.751940 5.337231 7.093672 9.272355 2.809935 36 H 4.032509 5.492113 6.787149 11.025433 2.769147 37 H 3.215172 6.409173 7.848743 10.085256 3.494352 38 H 3.798427 2.055016 4.152594 9.742271 1.936751 39 H 5.212524 3.575991 4.907041 11.446026 2.725053 40 H 7.583230 5.776678 5.184907 15.052247 4.715167 41 H 7.523281 5.202279 5.604312 13.909066 4.717951 42 H 6.401578 3.226320 2.155171 13.074848 3.916611 43 H 3.358696 7.324081 8.676472 7.724956 5.770658 44 H 7.265915 2.101912 2.150991 12.362613 4.910843 45 H 4.092496 8.464389 10.136129 5.635980 7.100385 46 H 2.469763 5.934760 8.094370 5.651520 4.806296 47 H 5.842819 9.923035 11.779180 3.488884 8.902551 48 H 4.861652 7.895956 10.097136 3.487790 7.224961 11 12 13 14 15 11 C 0.000000 12 C 2.543241 0.000000 13 C 2.521244 2.530144 0.000000 14 C 1.530758 3.902237 3.059861 0.000000 15 C 1.507536 2.889453 3.861677 2.489880 0.000000 16 C 3.167236 3.064973 1.393639 3.840830 4.494069 17 C 3.548588 3.660852 1.395490 3.583349 4.888747 18 C 3.670974 4.425056 5.880441 4.269868 2.216359 19 C 4.441306 4.372698 2.449607 4.854234 5.829412 20 C 4.723098 4.816308 2.436797 4.643023 6.144930 21 C 4.797911 2.527943 3.431162 6.002948 5.393954 22 C 3.914107 4.506133 6.162234 4.777045 2.434726 23 C 5.056847 5.074201 2.788949 5.161954 6.512714 24 C 4.940058 5.572658 7.019695 5.312336 3.585327 25 C 5.598239 3.473855 4.010414 6.515954 6.180185 26 C 6.159291 6.718057 8.317126 6.569309 4.720262 27 C 5.225245 5.824705 7.024814 5.364666 4.127747 28 C 7.354409 7.857625 9.422488 7.643546 5.971440 29 C 6.588627 7.106428 8.299050 6.631700 5.513392 30 C 7.537522 8.025858 9.413643 7.669405 6.301426 31 C 8.921440 9.363830 10.722226 8.981410 7.721564 32 H 1.095002 2.806553 2.643471 2.158925 2.117174 33 H 2.859295 1.092727 3.455213 4.189735 2.642438 34 H 2.721662 1.089878 2.897596 4.203660 3.033421 35 H 2.160560 4.172269 3.510024 1.090487 2.737889 36 H 2.170088 4.239846 2.691071 1.092347 3.443577 37 H 2.162241 4.697344 4.010159 1.092017 2.722419 38 H 3.227527 2.449987 2.685905 3.766345 3.750256 39 H 3.735103 3.917190 2.133568 3.577498 4.908418 40 H 5.159419 5.044435 3.426072 5.645908 6.479877 41 H 5.604076 5.735670 3.423558 5.339432 6.999093 42 H 4.942014 2.860817 3.752139 6.229887 5.528749 43 H 4.948868 5.363844 7.158919 5.825762 3.494291 44 H 6.457708 4.456950 4.797636 7.243133 7.037785 45 H 6.334170 6.888153 8.583648 6.863393 4.839149 46 H 4.580899 5.215667 6.173647 4.623072 3.727994 47 H 8.291595 8.765648 10.410307 8.612323 6.866428 48 H 7.060375 7.543579 8.550328 6.972306 6.151226 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634365 6.767526 0.000000 19 C 1.383897 2.789575 7.991708 0.000000 20 C 2.756178 1.392117 8.106935 2.428077 0.000000 21 C 3.402149 4.185288 6.869994 4.129245 4.805071 22 C 6.652196 7.247102 1.368375 8.007813 8.521451 23 C 2.362380 2.386050 8.617140 1.386679 1.385388 24 C 7.910924 7.745812 1.475049 9.258179 9.116977 25 C 4.534315 4.153485 7.384579 5.130851 4.785851 26 C 9.125830 9.106617 2.508051 10.487310 10.473693 27 C 8.099323 7.516241 2.484396 9.395452 8.888560 28 C 10.321823 10.101026 3.778910 11.674711 11.479461 29 C 9.422818 8.687778 3.763816 10.700590 10.047393 30 C 10.454172 9.913474 4.266662 11.770941 11.286167 31 C 11.808171 11.139181 5.704588 13.109488 12.500499 32 H 2.765964 3.846649 4.315004 3.985918 4.811555 33 H 4.123121 4.471000 3.659852 5.449164 5.722601 34 H 2.942019 4.210123 4.680889 4.229876 5.209931 35 H 4.551445 3.774430 4.071500 5.567598 4.933470 36 H 3.381183 2.958793 5.335362 4.156251 3.803236 37 H 4.574382 4.589653 4.290035 5.532067 5.540544 38 H 3.962681 2.851453 4.917948 5.012592 4.165491 39 H 3.355063 1.083638 6.547193 3.873177 2.148345 40 H 2.153589 3.872209 8.656489 1.082680 3.413394 41 H 3.839217 2.167390 8.869627 3.400558 1.083203 42 H 3.335572 4.693690 7.095117 3.997572 5.204931 43 H 7.567751 8.282182 2.213694 8.914861 9.544957 44 H 5.408563 4.672781 8.125193 5.877512 5.188410 45 H 9.249257 9.498270 2.735440 10.614100 10.840234 46 H 7.330655 6.551161 2.673433 8.581854 7.912477 47 H 11.257841 11.134427 4.655183 12.619672 12.511553 48 H 9.762010 8.771665 4.633879 10.984093 10.096356 21 22 23 24 25 21 C 0.000000 22 C 6.837810 0.000000 23 C 4.756549 8.826138 0.000000 24 C 7.934568 2.536670 9.768389 0.000000 25 C 2.091530 7.702329 5.217797 8.162966 0.000000 26 C 9.018387 3.022557 11.072186 1.401370 9.328377 27 C 8.100323 3.766768 9.714149 1.400861 7.980637 28 C 10.094716 4.404357 12.174964 2.421965 10.202544 29 C 9.281131 4.948096 10.948983 2.422034 8.982074 30 C 10.212513 5.203012 12.118533 2.791752 10.044366 31 C 11.474862 6.616760 13.395555 4.229694 11.163326 32 H 4.769747 4.230482 4.838649 5.697222 5.924839 33 H 3.245723 3.817282 6.102042 4.692551 3.888682 34 H 2.642746 4.444866 5.188090 5.972087 4.134697 35 H 6.321334 4.870029 5.694107 4.863488 6.510868 36 H 5.984514 5.798458 4.302508 6.375355 6.461746 37 H 6.875135 4.677804 5.930647 5.330812 7.535790 38 H 3.770863 5.622288 5.056986 5.623107 3.250998 39 H 4.680497 7.217181 3.372256 7.354248 4.238032 40 H 4.581409 8.524506 2.163060 9.986851 5.829515 41 H 5.641846 9.388825 2.141541 9.781188 5.300074 42 H 1.081185 6.861988 4.882243 8.273775 3.152447 43 H 7.557576 1.079923 9.796758 2.941685 8.488374 44 H 3.135873 8.551677 5.751252 8.775021 1.080506 45 H 9.162951 2.726929 11.317272 2.161999 9.694850 46 H 7.454985 4.031112 8.803346 2.146695 7.218931 47 H 10.969154 5.068155 13.169607 3.406309 11.139297 48 H 9.610323 5.890345 11.100750 3.406712 9.086270 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386786 2.428617 0.000000 30 C 2.407464 2.407682 1.400228 1.399184 0.000000 31 C 3.721612 3.722275 2.455585 2.455182 1.437942 32 H 6.805512 6.152549 8.075690 7.531567 8.391764 33 H 5.792703 4.971700 6.892146 6.216014 7.073048 34 H 7.002936 6.439708 8.235321 7.760983 8.568233 35 H 6.183882 4.662459 7.124320 5.845816 6.978319 36 H 7.651098 6.349421 8.708752 7.584965 8.678825 37 H 6.461467 5.534611 7.555094 6.775355 7.690713 38 H 6.962005 5.267261 7.824800 6.357215 7.560728 39 H 8.745050 6.945559 9.631529 8.025166 9.310937 40 H 11.157770 10.230836 12.393537 11.562809 12.578042 41 H 11.162446 9.422359 12.094511 10.502150 11.793638 42 H 9.287835 8.600884 10.443781 9.836382 10.691886 43 H 2.916087 4.304255 4.246765 5.302427 5.276892 44 H 9.947147 8.448702 10.720499 9.341187 10.442391 45 H 1.084503 3.404051 2.133947 3.875354 3.386131 46 H 3.394488 1.083540 3.874841 2.148427 3.394314 47 H 2.149173 3.875445 1.084099 3.409334 2.156951 48 H 3.875153 2.150580 3.409223 1.084203 2.155496 31 32 33 34 35 31 C 0.000000 32 H 9.800991 0.000000 33 H 8.398677 3.329164 0.000000 34 H 9.946925 2.562136 1.782538 0.000000 35 H 8.226901 3.061650 4.269611 4.699687 0.000000 36 H 9.963396 2.502392 4.747985 4.521843 1.777480 37 H 9.003314 2.488095 4.909167 4.831488 1.774751 38 H 8.741205 4.038719 2.568014 3.507107 3.450683 39 H 10.467926 4.301062 4.513787 4.670730 3.444614 40 H 13.943082 4.520722 6.127511 4.696260 6.453729 41 H 12.943850 5.785757 6.577198 6.217359 5.484673 42 H 12.000931 4.678420 3.636457 2.534657 6.707178 43 H 6.618957 5.166568 4.632179 5.206706 5.932627 44 H 11.473241 6.864982 4.778306 5.186493 7.124820 45 H 4.587349 6.825809 5.997155 7.006934 6.639317 46 H 4.600699 5.592618 4.468164 5.939853 3.822057 47 H 2.674358 8.951056 7.786827 9.075379 8.139049 48 H 2.673183 8.067994 6.701695 8.300876 6.074188 36 37 38 39 40 36 H 0.000000 37 H 1.773964 0.000000 38 H 3.963818 4.801232 0.000000 39 H 3.095571 4.632687 2.389882 0.000000 40 H 4.975487 6.200920 5.988354 4.955792 0.000000 41 H 4.460489 6.230148 4.724756 2.501792 4.297665 42 H 6.205215 6.991476 4.582162 5.346224 4.212509 43 H 6.842709 5.654937 6.600617 8.272139 9.365419 44 H 7.148529 8.296893 3.768045 4.598897 6.604830 45 H 7.950845 6.661206 7.482060 9.248863 11.196745 46 H 5.533328 4.945278 4.346003 5.923678 9.468863 47 H 9.689036 8.460624 8.859055 10.691131 13.301380 48 H 7.840444 7.199074 6.449734 8.003790 11.902861 41 42 43 44 45 41 H 0.000000 42 H 6.127864 0.000000 43 H 10.431206 7.513238 0.000000 44 H 5.502914 4.168881 9.341032 0.000000 45 H 11.600605 9.310649 2.267043 10.392925 0.000000 46 H 8.400484 8.022879 4.774081 7.655380 4.295411 47 H 13.147644 11.271433 4.702728 11.667750 2.461251 48 H 10.446528 10.256071 6.322304 9.330886 4.959497 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484586 4.301957 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): 0.2894082 0.0617385 0.0598211 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 3107.6613066657 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1066 RedAO= T EigKep= 1.20D-06 NBF= 1066 NBsUse= 1059 1.00D-06 EigRej= 7.19D-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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 243. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2521 977. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 243. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 3359 2939. Error on total polarization charges = 0.02050 SCF Done: E(RM062X) = -1795.33186080 A.U. after 15 cycles NFock= 15 Conv=0.97D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 GSVD: LWork= -1505 too small for GESVD, short by 6650 words or 6650 for optimal perf. Range of M.O.s used for correlation: 36 1059 NBasis= 1066 NAE= 113 NBE= 113 NFC= 35 NFV= 0 NROrb= 1024 NOA= 78 NOB= 78 NVA= 946 NVB= 946 **** Warning!!: The largest alpha MO coefficient is 0.11705239D+03 NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 35.6880, EpsInf= 1.8069) Inv3: Mode=1 IEnd= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 243. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2521 977. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 243. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 3359 2939. 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 3 New state 3 was old state 16 New state 5 was old state 18 New state 6 was old state 2 New state 8 was old state 6 New state 9 was old state 10 New state 10 was old state 8 Iteration 2 Dimension 60 NMult 40 NNew 20 New state 4 was old state 8 New state 5 was old state 4 New state 6 was old state 5 New state 7 was old state 6 New state 8 was old state 7 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 New state 9 was old state 10 New state 10 was old state 9 Iteration 6 Dimension 138 NMult 120 NNew 18 Iteration 7 Dimension 152 NMult 138 NNew 14 Iteration 8 Dimension 164 NMult 152 NNew 12 Iteration 9 Dimension 174 NMult 164 NNew 10 Iteration 10 Dimension 178 NMult 174 NNew 4 Iteration 11 Dimension 180 NMult 178 NNew 2 Iteration 12 Dimension 182 NMult 180 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 2.2710 0.6015 -1.2226 7.0139 0.7686 2 -0.7039 -0.0288 -0.1705 0.5254 0.0633 3 -1.0789 -0.1333 -0.0407 1.1835 0.1543 4 0.2160 -0.0037 0.2810 0.1256 0.0167 5 -0.0054 0.0408 0.0374 0.0031 0.0004 6 -0.1061 0.0758 -0.0728 0.0223 0.0031 7 0.5713 0.3893 -0.8077 1.1304 0.1616 8 1.0308 -0.0568 0.2168 1.1128 0.1604 9 0.2922 -0.0739 0.1309 0.1080 0.0158 10 -0.8965 0.1021 -0.9932 1.8005 0.2649 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 -0.3879 -0.1025 0.2087 0.2046 0.8297 2 0.1315 0.0055 0.0324 0.0184 0.0678 3 0.2196 0.0269 0.0105 0.0490 0.1672 4 -0.0452 0.0011 -0.0602 0.0057 0.0189 5 0.0014 -0.0093 -0.0082 0.0002 0.0005 6 0.0224 -0.0151 0.0157 0.0010 0.0031 7 -0.1271 -0.0879 0.1798 0.0562 0.1747 8 -0.2317 0.0148 -0.0484 0.0563 0.1734 9 -0.0675 0.0198 -0.0296 0.0058 0.0177 10 0.2061 -0.0223 0.2282 0.0950 0.2871 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 -0.1619 -1.8301 -1.2195 2 -0.1464 0.4365 0.3620 3 -0.3097 1.3644 0.8586 4 0.0866 -0.1188 0.0096 5 -1.0628 -0.1943 0.0976 6 0.0435 -0.2328 -0.3491 7 -0.0924 -2.3331 -0.9501 8 0.0703 0.3497 -0.3950 9 0.6874 0.4728 0.0302 10 -0.0533 -2.3488 -0.3185 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 -6.0650 0.3105 0.6624 -0.6003 1.4214 -0.3475 2 1.3172 -0.0698 0.1158 -0.0072 0.0257 -0.0990 3 0.6602 -0.1444 0.6839 0.2709 -1.1678 -0.3805 4 0.7336 -0.0973 0.1820 0.0888 0.5152 0.0426 5 -0.3377 -0.0204 0.0371 -0.0471 -0.0048 0.2146 6 0.2069 0.0625 -0.0409 -0.0596 0.1760 0.0149 7 -1.6013 0.2133 0.0313 -0.5539 1.6844 -0.1088 8 -2.2064 -0.0755 -0.0981 -0.0924 -0.1124 0.0518 9 -0.4274 -0.0130 -0.0481 0.1572 -0.2105 -0.0233 10 2.5907 -0.1074 0.2855 -0.4789 1.5986 -0.3242 <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 -100.2763 147.0563 -64.8073 -6.0091 90.24 2 26.9010 -39.7717 -7.2063 -6.6924 93.71 3 144.4759 -262.8982 37.6888 -26.9111 93.52 4 -11.7522 -1.8917 -2.7102 -5.4514 114.64 5 2.3523 -4.1866 0.0475 -0.5956 92.17 6 -0.4161 -5.5149 2.5482 -1.1276 94.33 7 136.6318 -75.2689 90.5851 50.6493 85.58 8 49.7537 -22.3375 -1.2388 8.7258 86.36 9 12.8706 -66.2825 -69.0338 -40.8152 126.56 10 -150.3807 -65.9731 116.2952 -33.3529 92.45 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) 1 259.9546 778.4903 -1054.3612 -5.3054 2 -72.8717 8.8867 43.6551 -6.7766 3 -236.2685 128.6563 24.6835 -27.6429 4 -13.2240 -0.3095 -1.9018 -5.1451 5 -4.0583 5.6048 -2.5823 -0.3453 6 3.2623 12.4830 -17.9704 -0.7417 7 37.3190 642.3296 -542.7345 45.6380 8 -51.2382 14.0351 60.5551 7.7840 9 -142.0232 24.7248 -2.7954 -40.0313 10 -33.7678 169.5384 -223.6856 -29.3050 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.8810 -0.0616 -0.2552 1.1979 0.7986 2 -0.0926 -0.0002 -0.0055 0.0983 0.0655 3 -0.2369 -0.0036 -0.0004 0.2409 0.1606 4 -0.0098 -0.0000 -0.0169 0.0267 0.0178 5 -0.0000 -0.0004 -0.0003 0.0007 0.0005 6 -0.0024 -0.0011 -0.0011 0.0047 0.0031 7 -0.0726 -0.0342 -0.1452 0.2521 0.1680 8 -0.2389 -0.0008 -0.0105 0.2502 0.1668 9 -0.0197 -0.0015 -0.0039 0.0251 0.0167 10 -0.1847 -0.0023 -0.2266 0.4136 0.2758 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 4.4730 eV 277.18 nm f=0.7686 =0.000 113 -> 114 0.69075 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-DFT) = -1795.16748000 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 4.9179 eV 252.11 nm f=0.0633 =0.000 110 -> 114 0.44000 113 -> 115 0.47463 113 -> 119 -0.13164 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 5.3206 eV 233.03 nm f=0.1543 =0.000 106 -> 114 0.10862 110 -> 114 -0.32206 113 -> 115 0.43178 113 -> 119 0.20368 113 -> 120 0.17949 113 -> 122 0.22162 113 -> 123 0.10433 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 5.4378 eV 228.00 nm f=0.0167 =0.000 111 -> 119 0.17678 111 -> 120 0.11433 111 -> 122 -0.12660 111 -> 123 -0.10782 111 -> 124 -0.12657 112 -> 116 0.13996 112 -> 117 0.51881 113 -> 117 0.12702 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 5.4928 eV 225.72 nm f=0.0004 =0.000 105 -> 115 0.11354 107 -> 114 0.26992 107 -> 115 0.38031 107 -> 119 0.15044 107 -> 120 0.14166 107 -> 122 0.20164 107 -> 123 0.10486 108 -> 115 0.12661 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 5.6691 eV 218.70 nm f=0.0031 =0.000 113 -> 116 0.22330 113 -> 118 0.28445 113 -> 123 -0.17928 113 -> 124 0.13903 113 -> 125 0.25800 113 -> 127 0.12175 113 -> 131 -0.17105 113 -> 132 0.11854 113 -> 136 0.19732 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 5.8354 eV 212.47 nm f=0.1616 =0.000 106 -> 115 0.10419 107 -> 114 -0.11697 108 -> 114 0.31695 109 -> 114 0.15146 110 -> 114 0.28276 111 -> 114 -0.13167 112 -> 114 -0.19497 113 -> 115 -0.15853 113 -> 116 -0.16098 113 -> 119 0.23686 113 -> 120 0.12468 113 -> 122 0.12539 113 -> 123 0.10569 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 5.8851 eV 210.68 nm f=0.1604 =0.000 108 -> 114 0.26763 109 -> 114 0.15353 112 -> 114 -0.14489 113 -> 116 0.43908 113 -> 119 -0.17393 113 -> 131 0.14718 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 5.9620 eV 207.96 nm f=0.0158 =0.000 105 -> 114 0.13886 107 -> 114 0.46289 107 -> 115 -0.19322 107 -> 138 0.11625 108 -> 114 0.20999 109 -> 114 0.14669 112 -> 114 0.11350 113 -> 116 -0.10681 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 6.0046 eV 206.48 nm f=0.2649 =0.000 107 -> 114 0.19697 108 -> 114 -0.16910 109 -> 114 -0.11161 110 -> 114 0.26908 112 -> 114 0.17584 113 -> 115 -0.10750 113 -> 116 0.24980 113 -> 119 0.18512 113 -> 120 0.22907 113 -> 122 0.19331 113 -> 125 -0.10116 113 -> 131 0.12905 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.94407 -25.27702 -25.27012 -19.63573 -14.85499 Alpha occ. eigenvalues -- -14.79576 -14.76615 -14.76289 -14.75832 -10.65300 Alpha occ. eigenvalues -- -10.64904 -10.63582 -10.62387 -10.62275 -10.60512 Alpha occ. eigenvalues -- -10.60247 -10.59763 -10.59676 -10.59602 -10.58477 Alpha occ. eigenvalues -- -10.58191 -10.57506 -10.57407 -10.57338 -10.57259 Alpha occ. eigenvalues -- -10.56823 -10.56820 -10.56576 -10.56199 -10.56132 Alpha occ. eigenvalues -- -10.53305 -8.30882 -6.22936 -6.22731 -6.22543 Alpha occ. eigenvalues -- -1.39550 -1.39078 -1.22193 -1.17222 -1.09321 Alpha occ. eigenvalues -- -1.03474 -1.03185 -0.99573 -0.99290 -0.96671 Alpha occ. eigenvalues -- -0.93529 -0.90838 -0.90579 -0.87910 -0.87341 Alpha occ. eigenvalues -- -0.87080 -0.84921 -0.82797 -0.77212 -0.75162 Alpha occ. eigenvalues -- -0.74033 -0.73377 -0.73161 -0.72177 -0.69911 Alpha occ. eigenvalues -- -0.69331 -0.67580 -0.66820 -0.64648 -0.63742 Alpha occ. eigenvalues -- -0.63305 -0.62368 -0.61742 -0.60332 -0.59205 Alpha occ. eigenvalues -- -0.58591 -0.58307 -0.58143 -0.56328 -0.55513 Alpha occ. eigenvalues -- -0.55260 -0.54533 -0.53527 -0.53063 -0.51920 Alpha occ. eigenvalues -- -0.51792 -0.51457 -0.51059 -0.50789 -0.50058 Alpha occ. eigenvalues -- -0.49214 -0.48532 -0.48093 -0.47751 -0.47030 Alpha occ. eigenvalues -- -0.45882 -0.45840 -0.44805 -0.44215 -0.44034 Alpha occ. eigenvalues -- -0.43790 -0.43570 -0.42935 -0.42773 -0.41912 Alpha occ. eigenvalues -- -0.41156 -0.40622 -0.38367 -0.37584 -0.36542 Alpha occ. eigenvalues -- -0.35926 -0.35026 -0.34729 -0.34044 -0.33323 Alpha occ. eigenvalues -- -0.32709 -0.31419 -0.28536 Alpha virt. eigenvalues -- -0.04625 -0.01200 -0.00662 -0.00370 -0.00014 Alpha virt. eigenvalues -- 0.00316 0.00575 0.00740 0.01040 0.01220 Alpha virt. eigenvalues -- 0.01265 0.02050 0.02146 0.02498 0.02675 Alpha virt. eigenvalues -- 0.02807 0.03088 0.03441 0.03888 0.04395 Alpha virt. eigenvalues -- 0.04671 0.04887 0.04965 0.05143 0.05352 Alpha virt. eigenvalues -- 0.05611 0.05756 0.06090 0.06271 0.06631 Alpha virt. eigenvalues -- 0.07060 0.07145 0.07285 0.07760 0.07965 Alpha virt. eigenvalues -- 0.08601 0.08842 0.09141 0.09430 0.09828 Alpha virt. eigenvalues -- 0.10170 0.10231 0.10611 0.10745 0.10997 Alpha virt. eigenvalues -- 0.11442 0.11664 0.11912 0.12064 0.12116 Alpha virt. eigenvalues -- 0.12271 0.12408 0.12682 0.12747 0.13075 Alpha virt. eigenvalues -- 0.13168 0.13310 0.13351 0.13753 0.13797 Alpha virt. eigenvalues -- 0.14144 0.14372 0.14548 0.14620 0.14731 Alpha virt. eigenvalues -- 0.15118 0.15359 0.15626 0.15716 0.15786 Alpha virt. eigenvalues -- 0.15976 0.16160 0.16561 0.16812 0.17041 Alpha virt. eigenvalues -- 0.17208 0.17387 0.17632 0.17853 0.18010 Alpha virt. eigenvalues -- 0.18136 0.18479 0.18609 0.18944 0.19096 Alpha virt. eigenvalues -- 0.19334 0.19754 0.19795 0.20006 0.20178 Alpha virt. eigenvalues -- 0.20247 0.20481 0.20676 0.20970 0.21295 Alpha virt. eigenvalues -- 0.21662 0.22012 0.22160 0.22317 0.22842 Alpha virt. eigenvalues -- 0.22892 0.23021 0.23253 0.23588 0.23837 Alpha virt. eigenvalues -- 0.24060 0.24237 0.24560 0.24689 0.24850 Alpha virt. eigenvalues -- 0.25068 0.25227 0.25529 0.25621 0.25960 Alpha virt. eigenvalues -- 0.26111 0.26546 0.26636 0.26715 0.27098 Alpha virt. eigenvalues -- 0.27303 0.27612 0.27804 0.28094 0.28117 Alpha virt. eigenvalues -- 0.28489 0.28833 0.28973 0.29286 0.29364 Alpha virt. eigenvalues -- 0.29459 0.29618 0.29944 0.30010 0.30168 Alpha virt. eigenvalues -- 0.30519 0.30692 0.31175 0.31277 0.31576 Alpha virt. eigenvalues -- 0.31758 0.31967 0.32042 0.32515 0.32574 Alpha virt. eigenvalues -- 0.33006 0.33216 0.33487 0.33885 0.34051 Alpha virt. eigenvalues -- 0.34391 0.34916 0.35580 0.35663 0.35888 Alpha virt. eigenvalues -- 0.36019 0.36290 0.36580 0.36991 0.37171 Alpha virt. eigenvalues -- 0.37462 0.37543 0.37752 0.38525 0.38635 Alpha virt. eigenvalues -- 0.38859 0.39286 0.39625 0.39872 0.40084 Alpha virt. eigenvalues -- 0.40368 0.40706 0.41014 0.41579 0.41780 Alpha virt. eigenvalues -- 0.42183 0.42468 0.42685 0.42871 0.43245 Alpha virt. eigenvalues -- 0.43363 0.43667 0.44200 0.44693 0.44877 Alpha virt. eigenvalues -- 0.45442 0.45751 0.45776 0.46105 0.46641 Alpha virt. eigenvalues -- 0.47339 0.47420 0.47777 0.48205 0.48280 Alpha virt. eigenvalues -- 0.48789 0.49017 0.49165 0.49841 0.50048 Alpha virt. eigenvalues -- 0.50241 0.50359 0.50977 0.51078 0.51769 Alpha virt. eigenvalues -- 0.52228 0.52586 0.52794 0.53253 0.53463 Alpha virt. eigenvalues -- 0.54084 0.54277 0.54624 0.55149 0.55604 Alpha virt. eigenvalues -- 0.55881 0.56019 0.56649 0.56827 0.57209 Alpha virt. eigenvalues -- 0.57644 0.58167 0.58540 0.58859 0.59239 Alpha virt. eigenvalues -- 0.59607 0.59798 0.59875 0.60708 0.60831 Alpha virt. eigenvalues -- 0.61263 0.61694 0.61820 0.61978 0.62563 Alpha virt. eigenvalues -- 0.62888 0.63335 0.63462 0.63841 0.64053 Alpha virt. eigenvalues -- 0.64417 0.64769 0.64903 0.65130 0.65603 Alpha virt. eigenvalues -- 0.65945 0.66129 0.66508 0.66877 0.67082 Alpha virt. eigenvalues -- 0.67654 0.68166 0.68510 0.68584 0.69003 Alpha virt. eigenvalues -- 0.69158 0.69899 0.70363 0.70414 0.71082 Alpha virt. eigenvalues -- 0.71399 0.71541 0.71811 0.71926 0.72598 Alpha virt. eigenvalues -- 0.72799 0.72959 0.73260 0.73816 0.74050 Alpha virt. eigenvalues -- 0.74293 0.74553 0.74965 0.75272 0.75586 Alpha virt. eigenvalues -- 0.76030 0.76570 0.76630 0.76922 0.77245 Alpha virt. eigenvalues -- 0.77405 0.77710 0.78364 0.78533 0.78668 Alpha virt. eigenvalues -- 0.78900 0.79080 0.79420 0.79670 0.79920 Alpha virt. eigenvalues -- 0.80366 0.80551 0.80997 0.81349 0.81423 Alpha virt. eigenvalues -- 0.82329 0.82442 0.82807 0.83466 0.83743 Alpha virt. eigenvalues -- 0.84030 0.84443 0.84729 0.85316 0.85533 Alpha virt. eigenvalues -- 0.85838 0.86245 0.86420 0.86460 0.87062 Alpha virt. eigenvalues -- 0.87646 0.87777 0.88218 0.88599 0.88706 Alpha virt. eigenvalues -- 0.89259 0.89762 0.90205 0.90319 0.90992 Alpha virt. eigenvalues -- 0.91116 0.91554 0.91925 0.92261 0.92292 Alpha virt. eigenvalues -- 0.92454 0.92625 0.93184 0.93412 0.93636 Alpha virt. eigenvalues -- 0.93960 0.94323 0.94701 0.94851 0.95451 Alpha virt. eigenvalues -- 0.95835 0.96030 0.96429 0.96605 0.96726 Alpha virt. eigenvalues -- 0.96867 0.97528 0.98145 0.98463 0.98611 Alpha virt. eigenvalues -- 0.98775 0.99342 0.99908 1.00159 1.00225 Alpha virt. eigenvalues -- 1.00496 1.01055 1.01475 1.01804 1.02818 Alpha virt. eigenvalues -- 1.02840 1.03411 1.03608 1.03810 1.04187 Alpha virt. eigenvalues -- 1.04909 1.05401 1.05627 1.06415 1.06874 Alpha virt. eigenvalues -- 1.07140 1.07674 1.08159 1.08243 1.08682 Alpha virt. eigenvalues -- 1.09265 1.09540 1.10113 1.10588 1.10922 Alpha virt. eigenvalues -- 1.11877 1.12584 1.12705 1.13565 1.13837 Alpha virt. eigenvalues -- 1.13948 1.14470 1.15032 1.15611 1.15909 Alpha virt. eigenvalues -- 1.16308 1.16930 1.17993 1.18231 1.18671 Alpha virt. eigenvalues -- 1.18881 1.20094 1.20365 1.20954 1.21697 Alpha virt. eigenvalues -- 1.21754 1.22707 1.23012 1.23108 1.23381 Alpha virt. eigenvalues -- 1.23744 1.24577 1.24940 1.25199 1.25291 Alpha virt. eigenvalues -- 1.26082 1.26909 1.27557 1.27812 1.28561 Alpha virt. eigenvalues -- 1.28842 1.29769 1.30579 1.30948 1.31293 Alpha virt. eigenvalues -- 1.31412 1.32164 1.32429 1.32636 1.33516 Alpha virt. eigenvalues -- 1.33972 1.34323 1.35073 1.36086 1.36376 Alpha virt. eigenvalues -- 1.36987 1.37284 1.38206 1.38481 1.39151 Alpha virt. eigenvalues -- 1.39332 1.40627 1.40792 1.41335 1.42376 Alpha virt. eigenvalues -- 1.42591 1.43669 1.44836 1.45398 1.46052 Alpha virt. eigenvalues -- 1.46202 1.46876 1.47080 1.47201 1.47405 Alpha virt. eigenvalues -- 1.48317 1.48479 1.48655 1.49347 1.49832 Alpha virt. eigenvalues -- 1.50129 1.50704 1.51693 1.52939 1.53259 Alpha virt. eigenvalues -- 1.53755 1.54323 1.55453 1.55790 1.56296 Alpha virt. eigenvalues -- 1.56686 1.57401 1.57917 1.58713 1.59487 Alpha virt. eigenvalues -- 1.59741 1.60989 1.61908 1.62084 1.63149 Alpha virt. eigenvalues -- 1.63772 1.64261 1.64893 1.65202 1.66335 Alpha virt. eigenvalues -- 1.67223 1.67996 1.68412 1.69489 1.69588 Alpha virt. eigenvalues -- 1.70639 1.71212 1.72375 1.73830 1.74129 Alpha virt. eigenvalues -- 1.75450 1.75879 1.76653 1.76926 1.77785 Alpha virt. eigenvalues -- 1.78609 1.79507 1.79933 1.80489 1.81416 Alpha virt. eigenvalues -- 1.81801 1.82378 1.82747 1.83246 1.84029 Alpha virt. eigenvalues -- 1.86177 1.86802 1.87543 1.88636 1.89533 Alpha virt. eigenvalues -- 1.90619 1.91561 1.92346 1.92774 1.93919 Alpha virt. eigenvalues -- 1.94213 1.95202 1.95812 1.96825 1.98363 Alpha virt. eigenvalues -- 1.98820 1.99636 2.00164 2.01219 2.01380 Alpha virt. eigenvalues -- 2.02095 2.02380 2.03243 2.04078 2.05280 Alpha virt. eigenvalues -- 2.06073 2.06278 2.07262 2.07610 2.09282 Alpha virt. eigenvalues -- 2.10461 2.10727 2.11554 2.12751 2.14444 Alpha virt. eigenvalues -- 2.14747 2.15994 2.16551 2.17089 2.18135 Alpha virt. eigenvalues -- 2.19699 2.20262 2.20542 2.21152 2.22243 Alpha virt. eigenvalues -- 2.24884 2.26027 2.26991 2.28539 2.29361 Alpha virt. eigenvalues -- 2.30203 2.31501 2.31865 2.32218 2.33415 Alpha virt. eigenvalues -- 2.34593 2.34970 2.35984 2.37424 2.38459 Alpha virt. eigenvalues -- 2.40561 2.40770 2.42929 2.43174 2.44059 Alpha virt. eigenvalues -- 2.44886 2.46273 2.47875 2.48306 2.49354 Alpha virt. eigenvalues -- 2.50075 2.50870 2.51256 2.52205 2.54084 Alpha virt. eigenvalues -- 2.55001 2.55793 2.57204 2.58299 2.58682 Alpha virt. eigenvalues -- 2.58993 2.59781 2.61991 2.63508 2.64173 Alpha virt. eigenvalues -- 2.65865 2.66948 2.68348 2.69667 2.70889 Alpha virt. eigenvalues -- 2.71284 2.72355 2.72792 2.76666 2.77313 Alpha virt. eigenvalues -- 2.80921 2.81917 2.83273 2.84657 2.85673 Alpha virt. eigenvalues -- 2.86678 2.88178 2.90684 2.91287 2.92413 Alpha virt. eigenvalues -- 2.93092 2.94075 2.94365 2.94995 2.95747 Alpha virt. eigenvalues -- 2.95946 2.96561 2.97473 2.98349 2.99075 Alpha virt. eigenvalues -- 2.99490 2.99785 3.01283 3.02639 3.02899 Alpha virt. eigenvalues -- 3.04196 3.04951 3.05439 3.06164 3.07359 Alpha virt. eigenvalues -- 3.08601 3.10186 3.12086 3.12538 3.13074 Alpha virt. eigenvalues -- 3.14924 3.15047 3.15479 3.15832 3.17091 Alpha virt. eigenvalues -- 3.17456 3.18272 3.19161 3.20005 3.21568 Alpha virt. eigenvalues -- 3.22424 3.23089 3.23946 3.24345 3.24777 Alpha virt. eigenvalues -- 3.25361 3.26555 3.27479 3.28062 3.28524 Alpha virt. eigenvalues -- 3.29793 3.30786 3.32661 3.33159 3.34264 Alpha virt. eigenvalues -- 3.34528 3.34834 3.36150 3.36535 3.36923 Alpha virt. eigenvalues -- 3.38213 3.38450 3.38963 3.40055 3.40811 Alpha virt. eigenvalues -- 3.41134 3.41440 3.41940 3.42498 3.42962 Alpha virt. eigenvalues -- 3.43543 3.44504 3.45031 3.45493 3.45770 Alpha virt. eigenvalues -- 3.46303 3.46690 3.47410 3.47883 3.48417 Alpha virt. eigenvalues -- 3.49505 3.50226 3.50568 3.50813 3.51374 Alpha virt. eigenvalues -- 3.51513 3.51697 3.52862 3.53470 3.54592 Alpha virt. eigenvalues -- 3.54959 3.56210 3.57013 3.57513 3.58512 Alpha virt. eigenvalues -- 3.58870 3.59753 3.60171 3.60774 3.60897 Alpha virt. eigenvalues -- 3.61106 3.61525 3.61638 3.62534 3.63314 Alpha virt. eigenvalues -- 3.63552 3.64401 3.65408 3.65651 3.66144 Alpha virt. eigenvalues -- 3.66600 3.67040 3.67619 3.68083 3.68601 Alpha virt. eigenvalues -- 3.68945 3.69528 3.70303 3.70728 3.71094 Alpha virt. eigenvalues -- 3.71510 3.72270 3.73319 3.74083 3.74277 Alpha virt. eigenvalues -- 3.75747 3.76065 3.76416 3.77472 3.77707 Alpha virt. eigenvalues -- 3.78717 3.79049 3.79880 3.81250 3.82235 Alpha virt. eigenvalues -- 3.83327 3.83915 3.84786 3.85172 3.86505 Alpha virt. eigenvalues -- 3.86604 3.87606 3.88262 3.89201 3.90140 Alpha virt. eigenvalues -- 3.90660 3.91654 3.92778 3.93798 3.94209 Alpha virt. eigenvalues -- 3.95060 3.96361 3.98763 3.99293 4.00257 Alpha virt. eigenvalues -- 4.01341 4.01798 4.03223 4.04360 4.05025 Alpha virt. eigenvalues -- 4.05834 4.07721 4.07983 4.08914 4.09669 Alpha virt. eigenvalues -- 4.10197 4.12588 4.13588 4.13766 4.14170 Alpha virt. eigenvalues -- 4.14579 4.15206 4.16319 4.17091 4.17536 Alpha virt. eigenvalues -- 4.18691 4.20610 4.21983 4.22937 4.24844 Alpha virt. eigenvalues -- 4.26431 4.27552 4.29781 4.32571 4.35010 Alpha virt. eigenvalues -- 4.38563 4.39416 4.41586 4.42615 4.51601 Alpha virt. eigenvalues -- 4.53229 4.54488 4.56963 4.57605 4.58727 Alpha virt. eigenvalues -- 4.67604 4.68611 4.72028 4.80243 4.80352 Alpha virt. eigenvalues -- 4.81914 4.82059 4.82765 4.85673 4.89698 Alpha virt. eigenvalues -- 4.90153 4.94939 5.00241 5.01940 5.02518 Alpha virt. eigenvalues -- 5.04218 5.06179 5.07728 5.09582 5.10393 Alpha virt. eigenvalues -- 5.10720 5.12435 5.15113 5.16422 5.18343 Alpha virt. eigenvalues -- 5.20846 5.23389 5.26288 5.27724 5.28987 Alpha virt. eigenvalues -- 5.33188 5.34038 5.36941 5.43323 5.48882 Alpha virt. eigenvalues -- 5.50325 5.53909 5.59051 5.64583 5.70896 Alpha virt. eigenvalues -- 5.75373 5.78182 5.94312 6.01629 6.49041 Alpha virt. eigenvalues -- 6.60811 6.64033 6.76822 6.88870 6.99640 Alpha virt. eigenvalues -- 7.00053 7.06521 7.17560 7.23907 7.45940 Alpha virt. eigenvalues -- 8.14972 8.16503 8.17957 8.20129 8.20838 Alpha virt. eigenvalues -- 8.21906 8.24190 8.25571 8.26544 8.28642 Alpha virt. eigenvalues -- 8.29506 8.31237 8.31302 8.32109 8.33228 Alpha virt. eigenvalues -- 8.36200 8.38180 8.39897 8.40035 8.40597 Alpha virt. eigenvalues -- 8.42228 8.42829 8.43044 8.44092 8.44865 Alpha virt. eigenvalues -- 8.45243 8.45808 8.46975 8.48332 8.49150 Alpha virt. eigenvalues -- 8.50278 8.53433 8.56218 8.59898 8.61416 Alpha virt. eigenvalues -- 8.63022 8.63474 8.64892 8.66104 8.67910 Alpha virt. eigenvalues -- 8.69151 8.69738 8.70567 8.72566 8.73515 Alpha virt. eigenvalues -- 8.74173 8.74800 8.81625 8.82395 8.88424 Alpha virt. eigenvalues -- 8.88978 8.91086 9.09544 9.18449 9.18836 Alpha virt. eigenvalues -- 9.22336 9.27174 9.27878 9.51636 9.56522 Alpha virt. eigenvalues -- 9.75429 9.78113 17.55482 17.96546 18.05210 Alpha virt. eigenvalues -- 23.79650 23.82724 23.94865 24.02579 24.06300 Alpha virt. eigenvalues -- 24.08870 24.10028 24.10973 24.12172 24.14098 Alpha virt. eigenvalues -- 24.15223 24.15337 24.17068 24.19690 24.23239 Alpha virt. eigenvalues -- 24.24579 24.24975 24.27166 24.27663 24.32356 Alpha virt. eigenvalues -- 24.32616 24.36666 35.70595 35.72284 35.82904 Alpha virt. eigenvalues -- 35.86064 35.96253 50.27497 66.99140 67.05177 Alpha virt. eigenvalues -- 189.69613 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 19.088964 -0.000830 0.000022 -0.004142 -0.057343 -0.243900 2 F -0.000830 9.210600 -0.001078 -0.001552 -0.031117 -0.000460 3 F 0.000022 -0.001078 9.341107 0.000028 0.000265 -0.000002 4 O -0.004142 -0.001552 0.000028 8.247551 -0.004591 0.016277 5 N -0.057343 -0.031117 0.000265 -0.004591 6.907795 -0.007070 6 N -0.243900 -0.000460 -0.000002 0.016277 -0.007070 7.009284 7 N -0.015831 -0.004783 0.000048 0.000757 0.220994 0.002975 8 N -0.000234 0.002451 0.000190 -0.003640 0.042759 -0.000277 9 N 0.000053 -0.000000 0.000000 -0.000000 0.000000 0.000028 10 C -0.610899 -0.110496 0.000416 0.494292 -0.094790 -0.042866 11 C 0.387634 -0.089905 0.000794 -0.165360 -0.064073 -0.243920 12 C 0.905639 0.187958 0.002175 -0.022120 -1.189765 -0.010351 13 C -0.240768 -0.088555 0.006031 -0.132013 0.121960 0.043517 14 C -0.119585 0.017452 -0.000806 0.071069 -0.024821 0.036197 15 C -1.448052 0.031424 0.000032 -0.026188 -0.069418 0.233606 16 C -0.154437 0.218755 -0.013952 0.015104 0.256231 0.031880 17 C -0.067436 -0.039362 -0.070675 -0.167882 0.343861 0.013808 18 C 2.435046 0.003570 -0.000002 -0.039459 -0.034370 0.039988 19 C -0.033241 -0.001752 -0.156000 0.020455 0.093493 0.002744 20 C 0.013531 -0.003914 -0.140228 0.044727 -0.052057 -0.002657 21 C 0.011190 -0.038112 -0.002891 -0.027672 0.089762 0.003730 22 C -3.067344 -0.004978 -0.000001 0.015089 0.003158 0.254200 23 C -0.013248 0.016999 0.352963 0.005988 0.055407 0.000708 24 C 0.343842 0.000112 -0.000000 -0.011959 0.000761 -0.217205 25 C -0.003070 0.001800 -0.000062 0.020684 -0.136101 0.001313 26 C -0.328362 -0.000001 -0.000000 -0.000382 -0.001801 -0.018033 27 C 0.279569 0.000021 0.000000 0.003273 0.002657 0.068357 28 C 0.018244 0.000001 0.000000 -0.000424 0.000017 -0.011051 29 C -0.006963 -0.000004 -0.000000 0.005152 0.001151 0.041974 30 C -0.054763 0.000000 -0.000000 0.000693 0.000093 0.011431 31 C -0.013386 -0.000000 -0.000000 0.000091 0.000010 -0.002554 32 H -0.154462 0.029045 -0.000077 -0.007490 -0.042075 0.014704 33 H -0.043257 0.004826 -0.000025 0.013695 0.044609 -0.027742 34 H -0.107555 -0.059586 -0.000097 0.011044 0.141322 0.004590 35 H 0.014357 -0.000465 0.000054 -0.018591 -0.002162 -0.022997 36 H -0.017621 -0.000166 -0.000948 0.010127 0.009822 0.004950 37 H 0.005989 -0.000206 -0.000010 0.003189 -0.002218 0.011880 38 H 0.005855 -0.001155 0.000096 0.107594 0.000236 -0.010741 39 H -0.004176 -0.001008 -0.004281 0.013309 0.004854 0.005132 40 H 0.000898 -0.013275 -0.011892 -0.000120 -0.000814 -0.000004 41 H 0.000253 0.000396 -0.010409 0.000030 -0.003557 -0.000050 42 H 0.001325 0.006405 -0.000123 -0.000916 -0.058610 0.000109 43 H -0.254888 -0.000114 0.000000 -0.000310 -0.000208 0.011133 44 H -0.000087 -0.000087 -0.000076 0.001249 0.045261 -0.000014 45 H 0.031655 0.000003 -0.000000 0.000257 -0.000166 0.003084 46 H -0.011609 0.000000 0.000000 0.004377 -0.000533 0.003235 47 H -0.000670 -0.000000 0.000000 -0.000012 0.000006 -0.000150 48 H 0.001720 -0.000000 0.000000 -0.000137 -0.000007 0.000627 7 8 9 10 11 12 1 S -0.015831 -0.000234 0.000053 -0.610899 0.387634 0.905639 2 F -0.004783 0.002451 -0.000000 -0.110496 -0.089905 0.187958 3 F 0.000048 0.000190 0.000000 0.000416 0.000794 0.002175 4 O 0.000757 -0.003640 -0.000000 0.494292 -0.165360 -0.022120 5 N 0.220994 0.042759 0.000000 -0.094790 -0.064073 -1.189765 6 N 0.002975 -0.000277 0.000028 -0.042866 -0.243920 -0.010351 7 N 7.045265 -0.035451 -0.000000 -0.098616 -0.154666 -0.449478 8 N -0.035451 6.836483 0.000000 -0.000287 -0.003838 0.064042 9 N -0.000000 0.000000 6.997471 -0.000010 0.000020 0.000001 10 C -0.098616 -0.000287 -0.000010 15.517492 -1.488883 -3.976184 11 C -0.154666 -0.003838 0.000020 -1.488883 9.494046 0.621609 12 C -0.449478 0.064042 0.000001 -3.976184 0.621609 18.995352 13 C 0.197287 -0.001159 -0.000001 2.698528 -1.496269 -2.807046 14 C -0.006433 0.000336 -0.000000 0.169153 -0.465798 -0.189121 15 C -0.047340 0.001465 -0.000011 -2.149970 1.159449 0.708285 16 C 0.119411 0.021848 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-0.021730 0.126134 0.350234 -0.000393 -0.064503 0.007843 18 C -0.013102 -0.030077 0.004078 0.000607 0.000111 0.003483 19 C 0.004443 -0.020015 0.011304 0.340794 0.024867 -0.009566 20 C -0.002201 0.041615 -0.090915 0.020560 0.321628 0.005550 21 C 0.000490 0.034075 -0.012947 0.002073 0.001609 0.384525 22 C -0.001108 -0.000424 0.002304 -0.000442 -0.000061 -0.000882 23 C -0.002025 0.021356 -0.038885 -0.089736 -0.032008 -0.003917 24 C 0.000257 -0.002189 -0.000321 0.000007 0.000011 0.000062 25 C 0.000066 -0.021201 0.006456 0.000115 -0.000418 -0.012213 26 C 0.002265 -0.001950 0.000154 0.000003 0.000001 0.000126 27 C 0.002836 0.001077 -0.000169 -0.000005 -0.000007 0.000009 28 C 0.000399 0.000082 -0.000055 0.000001 0.000000 0.000004 29 C -0.000115 -0.002252 0.000661 -0.000003 -0.000019 -0.000021 30 C 0.000039 -0.000234 0.000073 -0.000000 -0.000002 0.000001 31 C 0.000064 -0.000026 0.000021 -0.000000 -0.000000 0.000000 32 H -0.012953 -0.008566 0.002423 -0.003302 0.000048 0.002446 33 H -0.001552 -0.004958 0.003736 0.000380 -0.000485 -0.000435 34 H -0.002564 0.001108 -0.000520 -0.001830 0.000253 -0.027476 35 H -0.021781 0.010988 -0.005857 0.000091 0.000621 0.000030 36 H -0.006642 -0.000148 -0.003656 -0.000383 -0.001264 -0.000061 37 H 0.463128 -0.001336 0.000669 -0.000028 -0.000151 -0.000029 38 H -0.001336 0.484344 -0.028510 -0.000261 0.000039 0.000718 39 H 0.000669 -0.028510 0.595873 0.001287 0.008066 -0.000051 40 H -0.000028 -0.000261 0.001287 0.559645 0.001828 0.000012 41 H -0.000151 0.000039 0.008066 0.001828 0.527830 0.000013 42 H -0.000029 0.000718 -0.000051 0.000012 0.000013 0.536110 43 H -0.001076 -0.000357 0.000068 -0.000005 0.000001 -0.000107 44 H 0.000011 -0.003944 -0.000293 0.000014 0.000045 0.001899 45 H 0.000647 0.000128 -0.000017 -0.000000 0.000000 0.000014 46 H 0.001193 -0.007268 0.001147 0.000001 -0.000045 -0.000032 47 H -0.000031 -0.000008 0.000001 0.000000 0.000000 -0.000000 48 H -0.000009 0.000396 -0.000057 0.000000 0.000001 0.000001 43 44 45 46 47 48 1 S -0.254888 -0.000087 0.031655 -0.011609 -0.000670 0.001720 2 F -0.000114 -0.000087 0.000003 0.000000 -0.000000 -0.000000 3 F 0.000000 -0.000076 -0.000000 0.000000 0.000000 0.000000 4 O -0.000310 0.001249 0.000257 0.004377 -0.000012 -0.000137 5 N -0.000208 0.045261 -0.000166 -0.000533 0.000006 -0.000007 6 N 0.011133 -0.000014 0.003084 0.003235 -0.000150 0.000627 7 N 0.000136 -0.080791 -0.000001 -0.001499 -0.000001 0.000005 8 N 0.000011 -0.024359 -0.000001 -0.000031 0.000000 0.000001 9 N -0.000027 -0.000000 -0.000056 -0.000598 -0.003194 -0.002526 10 C 0.023558 0.004916 -0.010902 0.027588 0.000505 -0.002154 11 C -0.000158 0.001168 -0.003644 0.000212 0.000241 -0.000070 12 C -0.027844 -0.002733 0.009068 -0.027612 -0.000372 0.001645 13 C 0.009084 0.000149 -0.001652 0.004834 0.000061 -0.000307 14 C -0.003761 0.000386 -0.000415 -0.002610 0.000020 0.000242 15 C 0.042733 0.000313 -0.020018 -0.062054 0.002325 0.007788 16 C 0.002767 0.002358 -0.000066 -0.000368 0.000004 -0.000013 17 C 0.000557 0.003900 -0.000313 0.002279 0.000009 -0.000139 18 C -0.199299 -0.000492 0.050957 0.025594 -0.004460 -0.004529 19 C 0.000106 0.003651 0.000023 -0.000134 -0.000000 0.000003 20 C -0.000065 -0.000322 -0.000011 -0.000293 0.000000 0.000010 21 C -0.001087 -0.027218 0.000105 -0.001034 -0.000003 0.000027 22 C 0.538251 0.000079 -0.039041 0.026844 0.011014 -0.003489 23 C 0.000089 -0.001886 -0.000007 0.000007 0.000000 -0.000003 24 C -0.051604 0.000028 -0.042974 -0.151450 0.056683 0.054570 25 C 0.000129 0.409672 -0.000003 0.000556 -0.000000 -0.000021 26 C 0.065671 -0.000035 0.348497 -0.003573 -0.011866 -0.012136 27 C -0.020729 -0.000067 -0.000980 0.357602 -0.015426 -0.031408 28 C -0.031496 0.000003 0.021769 -0.037708 0.269248 0.037431 29 C 0.011225 0.000064 -0.023994 0.124337 0.021142 0.282198 30 C 0.009640 0.000008 -0.015037 0.008596 0.033314 0.023340 31 C 0.002370 0.000001 0.020620 0.045209 -0.063298 -0.065698 32 H 0.008479 -0.000079 0.000258 0.000239 -0.000014 -0.000054 33 H -0.004663 -0.003117 -0.000348 -0.002553 0.000022 0.000025 34 H 0.007580 0.003465 -0.001432 0.000432 0.000057 -0.000030 35 H -0.000303 -0.000046 0.000032 -0.006655 0.000005 0.000401 36 H 0.000082 0.000017 -0.000089 -0.000083 0.000002 -0.000015 37 H -0.001076 0.000011 0.000647 0.001193 -0.000031 -0.000009 38 H -0.000357 -0.003944 0.000128 -0.007268 -0.000008 0.000396 39 H 0.000068 -0.000293 -0.000017 0.001147 0.000001 -0.000057 40 H -0.000005 0.000014 -0.000000 0.000001 0.000000 0.000000 41 H 0.000001 0.000045 0.000000 -0.000045 0.000000 0.000001 42 H -0.000107 0.001899 0.000014 -0.000032 -0.000000 0.000001 43 H 0.751611 0.000007 -0.043547 0.001384 0.002662 -0.000423 44 H 0.000007 0.560221 -0.000001 0.000091 0.000000 -0.000004 45 H -0.043547 -0.000001 0.593524 -0.004914 -0.007614 0.001694 46 H 0.001384 0.000091 -0.004914 0.614768 0.001363 -0.013623 47 H 0.002662 0.000000 -0.007614 0.001363 0.516892 -0.001623 48 H -0.000423 -0.000004 0.001694 -0.013623 -0.001623 0.518642 Mulliken charges: 1 1 S -0.467626 2 F -0.238857 3 F -0.290585 4 O -0.491142 5 N 0.491186 6 N -0.009415 7 N -0.204676 8 N -0.377064 9 N -0.320667 10 C -0.198771 11 C -0.322579 12 C -0.603911 13 C 0.062221 14 C -0.765611 15 C 0.856264 16 C 0.378407 17 C 0.000293 18 C -0.238064 19 C -0.036908 20 C -0.166242 21 C 0.125219 22 C 0.379435 23 C -0.563330 24 C 0.783291 25 C 0.095361 26 C -0.251121 27 C -0.071840 28 C -0.384825 29 C -0.561268 30 C 0.720701 31 C -0.668658 32 H 0.205703 33 H 0.297309 34 H 0.279935 35 H 0.211986 36 H 0.170041 37 H 0.194765 38 H 0.435068 39 H 0.173172 40 H 0.193573 41 H 0.193713 42 H 0.105916 43 H 0.152737 44 H 0.106680 45 H 0.134909 46 H 0.084393 47 H 0.193171 48 H 0.207711 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.467626 2 F -0.238857 3 F -0.290585 4 O -0.056074 5 N 0.491186 6 N -0.009415 7 N -0.204676 8 N -0.377064 9 N -0.320667 10 C -0.198771 11 C -0.116876 12 C -0.026666 13 C 0.062221 14 C -0.188819 15 C 0.856264 16 C 0.378407 17 C 0.173465 18 C -0.238064 19 C 0.156665 20 C 0.027471 21 C 0.231134 22 C 0.532173 23 C -0.563330 24 C 0.783291 25 C 0.202041 26 C -0.116212 27 C 0.012553 28 C -0.191654 29 C -0.353556 30 C 0.720701 31 C -0.668658 Electronic spatial extent (au): = 17407.3335 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.9605 Y= -3.5255 Z= 5.7382 Tot= 8.3644 Quadrupole moment (field-independent basis, Debye-Ang): XX= -264.9674 YY= -194.4398 ZZ= -168.2581 XY= -2.2528 XZ= 28.5242 YZ= -7.3804 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.7456 YY= 14.7820 ZZ= 40.9637 XY= -2.2528 XZ= 28.5242 YZ= -7.3804 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -614.3964 YYY= 12.0933 ZZZ= -31.1037 XYY= 12.9301 XXY= -140.0557 XXZ= 249.5827 XZZ= -31.4984 YZZ= 12.1913 YYZ= -35.6946 XYZ= 24.8551 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -27205.1867 YYYY= -2759.9727 ZZZZ= -2020.7144 XXXY= -394.6282 XXXZ= 1857.2097 YYYX= 499.4682 YYYZ= 11.6917 ZZZX= 117.6997 ZZZY= 104.4602 XXYY= -3985.1599 XXZZ= -3581.5753 YYZZ= -809.6776 XXYZ= 10.8665 YYXZ= 80.8516 ZZXY= 13.7177 N-N= 3.107661306666D+03 E-N=-1.042211884044D+04 KE= 1.789529700321D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RM062X TD-FC\6-311++G(2d,3p)\C22 H17F2N5O1S1\JACOL\03-Jul-2023\0\\# M062X/6-311++G(2d,3p) TD=(NStates=1 0) nosymm scrf=(cpcm, solvent=acetonitrile)\\Ravuconazole_Conformer3D_ COMPOUND_CID_467825_M062X_opt_acetonitrile_UV\\0,1\S,0,0.757911,-1.550 573,2.613064\F,0,-3.555509,-0.924502,1.74037\F,0,-6.938734,-0.986755,- 1.491343\O,0,-0.78348,0.306945,-1.221737\N,0,-2.203943,2.004662,0.7845 7\N,0,1.569244,-1.036894,0.238649\N,0,-1.994787,2.742642,-0.325202\N,0 ,-3.829924,3.466254,0.764818\N,0,8.696931,0.780175,-1.731246\C,0,-1.50 6683,-0.17944,-0.116627\C,0,-0.867546,-1.537789,0.291035\C,0,-1.387871 ,0.83409,1.04703\C,0,-2.976267,-0.397494,-0.489794\C,0,-0.783495,-2.49 1103,-0.903682\C,0,0.498766,-1.349442,0.899626\C,0,-3.934638,-0.764446 ,0.453127\C,0,-3.420277,-0.237459,-1.803048\C,0,2.669161,-0.932609,1.0 66607\C,0,-5.270055,-0.968567,0.152848\C,0,-4.75203,-0.433256,-2.15813 7\C,0,-3.306805,2.438545,1.412968\C,0,2.416283,-1.173661,2.389633\C,0, -5.651807,-0.795542,-1.168971\C,0,3.973953,-0.574161,0.479408\C,0,-2.9 93644,3.608028,-0.292534\C,0,5.158122,-0.666333,1.223106\C,0,4.034361, -0.132108,-0.848504\C,0,6.37539,-0.316859,0.660551\C,0,5.247182,0.2183 74,-1.42244\C,0,6.421055,0.127668,-0.666456\C,0,7.681723,0.48909,-1.25 6175\H,0,-1.519435,-1.969357,1.057728\H,0,-0.343563,1.144346,1.131963\ H,0,-1.718982,0.407356,1.993654\H,0,-0.125216,-2.073251,-1.666067\H,0, -1.77357,-2.651009,-1.336584\H,0,-0.383521,-3.455327,-0.583068\H,0,-1. 026595,1.241786,-1.341631\H,0,-2.695064,0.0395,-2.559111\H,0,-5.980302 ,-1.249141,0.920327\H,0,-5.093592,-0.310038,-3.178667\H,0,-3.674884,1. 985472,2.323025\H,0,3.095588,-1.143329,3.228596\H,0,-3.115184,4.364812 ,-1.054111\H,0,5.135375,-1.024785,2.246405\H,0,3.11752,-0.064959,-1.42 2048\H,0,7.28958,-0.391385,1.238455\H,0,5.29086,0.562646,-2.449604\\Ve rsion=ES64L-G16RevA.03\HF=-1795.3318608\RMSD=9.662e-09\PG=C01 [X(C22H1 7F2N5O1S1)]\\@ There was a great rattling of the words for the fewness of ideas. -- Charles Baxter in Gryphon Job cpu time: 2 days 1 hours 34 minutes 34.7 seconds. Elapsed time: 0 days 12 hours 24 minutes 23.1 seconds. File lengths (MBytes): RWF= 5039 Int= 0 D2E= 0 Chk= 387 Scr= 1 Normal termination of Gaussian 16 at Mon Jul 3 18:48:11 2023.