Entering Gaussian System, Link 0=g16 Input=Ravuconazole_Conformer3D_COMPOUND_CID_467825_M062X_opt_n-hexane_UV.com Output=Ravuconazole_Conformer3D_COMPOUND_CID_467825_M062X_opt_n-hexane_UV.log Initial command: /opt/g16/l1.exe "/tmp/Gau-38773.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= 38775. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision A.03, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 2-Jul-2023 ****************************************** %NProcShared=4 Will use up to 4 processors via shared memory. %mem=3000mb %chk=Ravuconazole_Conformer3D_COMPOUND_CID_467825_M062X_opt_n-hexane_UV.chk ---------------------------------------------------------------------- # M062X/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf=(cpcm, solvent=n-h exane) ---------------------------------------------------------------------- 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=142,74=-55/1,2,3,8; 4//1; 5/5=2,38=5,53=142/2; 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_n-hexane_UV ------------------------------------------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 0.74242 -1.5753 2.61111 F -3.54901 -0.89282 1.75269 F -6.94841 -0.97702 -1.46132 O -0.78672 0.28542 -1.24054 N -2.17656 2.00176 0.77195 N 1.56216 -1.04877 0.24194 N -1.97018 2.73566 -0.34051 N -3.79323 3.47502 0.7617 N 8.67453 0.82257 -1.71824 C -1.50363 -0.1901 -0.12915 C -0.87136 -1.55237 0.27803 C -1.36711 0.82695 1.02933 C -2.97765 -0.40093 -0.48853 C -0.77769 -2.49632 -0.92331 C 0.49106 -1.3681 0.895 C -3.93364 -0.74734 0.46366 C -3.42726 -0.25717 -1.80162 C 2.65834 -0.9428 1.07357 C -5.27176 -0.94624 0.17325 C -4.76181 -0.4489 -2.14672 C -3.27379 2.44589 1.40612 C 2.40116 -1.18918 2.39451 C -5.66047 -0.78992 -1.1488 C 3.96148 -0.57499 0.48868 C -2.96302 3.60805 -0.30069 C 5.14729 -0.6679 1.22811 C 4.01577 -0.12213 -0.83524 C 6.36136 -0.30742 0.66562 C 5.22618 0.23928 -1.40763 C 6.40298 0.1491 -0.65688 C 7.66138 0.52226 -1.24556 H -1.53018 -1.9852 1.03882 H -0.31885 1.12805 1.10028 H -1.69083 0.40472 1.98078 H -0.10668 -2.07177 -1.67056 H -1.76297 -2.64617 -1.37075 H -0.3859 -3.46542 -0.60712 H -1.00718 1.22694 -1.35139 H -2.70079 0.003 -2.56255 H -5.98066 -1.21015 0.9477 H -5.10934 -0.33829 -3.16664 H -3.64099 1.99547 2.31785 H 3.07862 -1.15706 3.23463 H -3.08463 4.36503 -1.06175 H 5.12762 -1.03742 2.2479 H 3.0952 -0.0573 -1.40358 H 7.27874 -0.3822 1.23859 H 5.26762 0.59234 -2.43196 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742423 -1.575302 2.611107 2 9 0 -3.549013 -0.892820 1.752688 3 9 0 -6.948410 -0.977022 -1.461316 4 8 0 -0.786724 0.285419 -1.240538 5 7 0 -2.176564 2.001761 0.771948 6 7 0 1.562164 -1.048766 0.241943 7 7 0 -1.970182 2.735657 -0.340513 8 7 0 -3.793230 3.475021 0.761698 9 7 0 8.674532 0.822572 -1.718238 10 6 0 -1.503633 -0.190095 -0.129152 11 6 0 -0.871359 -1.552367 0.278025 12 6 0 -1.367110 0.826945 1.029333 13 6 0 -2.977649 -0.400927 -0.488534 14 6 0 -0.777686 -2.496316 -0.923306 15 6 0 0.491058 -1.368103 0.895004 16 6 0 -3.933643 -0.747344 0.463661 17 6 0 -3.427260 -0.257167 -1.801620 18 6 0 2.658341 -0.942797 1.073574 19 6 0 -5.271764 -0.946239 0.173254 20 6 0 -4.761812 -0.448903 -2.146723 21 6 0 -3.273792 2.445887 1.406117 22 6 0 2.401163 -1.189182 2.394512 23 6 0 -5.660473 -0.789918 -1.148804 24 6 0 3.961476 -0.574993 0.488683 25 6 0 -2.963017 3.608053 -0.300691 26 6 0 5.147291 -0.667900 1.228105 27 6 0 4.015772 -0.122126 -0.835240 28 6 0 6.361362 -0.307416 0.665615 29 6 0 5.226179 0.239280 -1.407626 30 6 0 6.402979 0.149104 -0.656880 31 6 0 7.661380 0.522256 -1.245562 32 1 0 -1.530178 -1.985199 1.038822 33 1 0 -0.318848 1.128047 1.100275 34 1 0 -1.690825 0.404715 1.980775 35 1 0 -0.106675 -2.071774 -1.670558 36 1 0 -1.762973 -2.646172 -1.370746 37 1 0 -0.385897 -3.465421 -0.607124 38 1 0 -1.007178 1.226937 -1.351386 39 1 0 -2.700793 0.002998 -2.562547 40 1 0 -5.980664 -1.210148 0.947702 41 1 0 -5.109342 -0.338287 -3.166635 42 1 0 -3.640992 1.995467 2.317845 43 1 0 3.078621 -1.157061 3.234634 44 1 0 -3.084629 4.365032 -1.061752 45 1 0 5.127622 -1.037423 2.247902 46 1 0 3.095198 -0.057295 -1.403581 47 1 0 7.278735 -0.382195 1.238587 48 1 0 5.267619 0.592343 -2.431960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429344 0.000000 3 F 8.723043 4.678975 0.000000 4 O 4.542658 4.240034 6.293558 0.000000 5 N 4.969746 3.350234 6.052366 2.987906 0.000000 6 N 2.561670 5.332054 8.679638 3.081408 4.854349 7 N 5.886820 4.476611 6.310542 2.866057 1.348616 8 N 7.035497 4.485503 5.892168 4.818878 2.187283 9 N 9.349405 12.822049 15.728346 9.488524 11.195436 10 C 3.804285 2.866832 5.660346 1.405436 2.463544 11 C 2.836916 3.127213 6.347194 2.385509 3.818291 12 C 3.566922 2.870807 6.372483 2.404665 1.449709 13 C 4.982556 2.364634 4.128575 2.415933 2.829039 14 C 3.956144 4.172816 6.377738 2.799780 5.006340 15 C 1.746747 4.157366 7.813506 2.987876 4.299690 16 C 5.211778 1.353031 3.584286 3.724781 3.277186 17 C 6.212560 3.612753 3.610055 2.753478 3.645579 18 C 2.536693 6.244593 9.935618 4.328060 5.669013 19 C 6.519915 2.337806 2.341775 4.861211 4.316179 20 C 7.362223 4.107718 2.351575 4.142671 4.605204 21 C 5.809642 3.367911 5.782845 4.225862 1.342880 22 C 1.716805 5.992025 10.115678 5.054766 5.811232 23 C 7.466648 3.589918 1.338452 4.991813 4.860080 24 C 3.983416 7.622740 11.090074 5.126004 6.662990 25 C 7.005428 4.981728 6.184927 4.081600 2.085482 26 C 4.705203 8.715015 12.394939 6.497349 7.808586 27 C 4.970296 8.032267 11.015267 4.836768 6.740844 28 C 6.079881 9.986989 13.495267 7.421591 8.845326 29 C 6.288640 9.395383 12.235313 6.015401 7.915648 30 C 6.759823 10.292413 13.422923 7.214643 8.892831 31 C 8.194243 11.690374 14.688102 8.451425 10.151080 32 H 2.793709 2.403870 6.051805 3.302107 4.047825 33 H 3.273684 3.865684 7.412433 2.531469 2.079010 34 H 3.199763 2.277824 6.434236 3.347908 2.061010 35 H 4.393189 4.995822 6.931926 2.490731 5.181116 36 H 4.824824 4.002502 5.448213 3.092611 5.134732 37 H 3.899060 4.710869 7.070244 3.825007 5.915945 38 H 5.158973 4.537573 6.337804 0.973316 2.544870 39 H 6.411978 4.488120 4.496154 2.343316 3.922847 40 H 6.935427 2.581013 2.606578 5.831134 4.981809 41 H 8.315988 5.190556 2.588101 4.773247 5.439618 42 H 5.661336 2.944497 5.835817 4.871673 2.129410 43 H 2.453881 6.796434 11.073649 6.086773 6.607567 44 H 7.963905 5.981783 6.604998 4.685678 3.126034 45 H 4.432968 8.691958 12.632992 6.992754 8.047746 46 H 4.894652 7.403086 10.085797 3.900430 6.063342 47 H 6.784592 10.851966 14.493273 8.464242 9.762360 48 H 7.113973 9.871676 12.354611 6.178087 8.226016 6 7 8 9 10 6 N 0.000000 7 N 5.209470 0.000000 8 N 7.029583 2.255002 0.000000 9 N 7.611176 10.902658 12.985787 0.000000 10 C 3.205330 2.970247 4.412363 10.351122 0.000000 11 C 2.485347 4.469581 5.834886 10.037402 1.556068 12 C 3.566360 2.425563 3.601388 10.410751 1.547610 13 C 4.643619 3.297735 4.153459 11.780596 1.531773 14 C 2.987993 5.397707 6.898522 10.049446 2.544864 15 C 1.294501 4.942171 6.467515 8.865514 2.532862 16 C 5.508531 4.078378 4.235199 12.891524 2.562597 17 C 5.449507 3.635231 4.542440 12.150151 2.549900 18 C 1.380016 6.078971 7.825417 6.863330 4.397174 19 C 6.835042 4.971997 4.698922 14.184696 3.855128 20 C 6.786622 4.604022 4.979382 13.503170 3.841003 21 C 6.079011 2.198655 1.320685 12.456291 3.526885 22 C 2.314560 6.480230 7.924101 7.766404 4.755469 23 C 7.359869 5.167326 5.032526 14.436646 4.321897 24 C 2.458056 6.843430 8.752863 5.388561 5.513373 25 C 6.515956 1.322264 1.354851 12.049933 4.072488 26 C 3.737741 8.043829 9.864798 4.831550 6.804795 27 C 2.835344 6.651566 8.744724 4.834892 5.564801 28 C 4.874567 8.926769 10.836595 3.508616 7.905920 29 C 4.219614 7.691439 9.824751 3.511103 6.863616 30 C 5.067175 8.769274 10.818353 2.596150 7.931461 31 C 6.471570 9.923973 11.998167 1.157622 9.260199 32 H 3.327837 4.937879 5.917111 10.937141 2.141790 33 H 3.002242 2.717937 4.206454 9.429646 2.157013 34 H 3.964604 3.301471 3.915742 11.013534 2.200144 35 H 2.736646 5.324760 7.090380 9.246032 2.805020 36 H 4.026041 5.483466 6.792515 11.004292 2.764259 37 H 3.218086 6.405811 7.851963 10.085278 3.493644 38 H 3.784051 2.055596 4.157053 9.697092 1.936054 39 H 5.210007 3.597034 4.929398 11.436021 2.718803 40 H 7.577493 5.771728 5.174000 15.033761 4.716347 41 H 7.525435 5.224024 5.630743 13.908294 4.716927 42 H 6.375700 3.225888 2.152638 13.012985 3.915709 43 H 3.356720 7.309264 8.648349 7.730725 5.766033 44 H 7.252690 2.101676 2.149234 12.298694 4.911056 45 H 4.091026 8.444812 10.107055 5.636525 7.095202 46 H 2.457836 5.881222 8.038416 5.657044 4.773997 47 H 5.840959 9.887215 11.734306 3.484613 8.890309 48 H 4.855244 7.832861 10.030367 3.488475 7.194789 11 12 13 14 15 11 C 0.000000 12 C 2.543886 0.000000 13 C 2.519898 2.530894 0.000000 14 C 1.530690 3.899267 3.069123 0.000000 15 C 1.506916 2.879074 3.857659 2.487735 0.000000 16 C 3.171767 3.063570 1.393056 3.865572 4.488806 17 C 3.540494 3.665216 1.395354 3.578473 4.884586 18 C 3.669231 4.397522 5.873516 4.266993 2.215827 19 C 4.443189 4.373028 2.449141 4.878721 5.823144 20 C 4.715152 4.820697 2.436212 4.643480 6.139192 21 C 4.798991 2.529501 3.432456 6.006840 5.383480 22 C 3.914182 4.486464 6.153448 4.777195 2.434962 23 C 5.054976 5.078533 2.790128 5.177282 6.507902 24 C 4.935173 5.536385 7.009758 5.305172 3.583005 25 C 5.598203 3.471375 4.013405 6.513574 6.174338 26 C 6.157035 6.686665 8.308596 6.563309 4.720354 27 C 5.212389 5.775187 7.007558 5.349932 4.119443 28 C 7.349312 7.819741 9.410522 7.634262 5.969769 29 C 6.575058 7.053763 8.279939 6.615470 5.505194 30 C 7.528947 7.979791 9.398248 7.657100 6.297704 31 C 8.912520 9.315665 10.705807 8.968470 7.718095 32 H 1.095536 2.816884 2.633991 2.162737 2.118227 33 H 2.857618 1.092954 3.454171 4.176293 2.632271 34 H 2.720487 1.090097 2.898700 4.205174 3.013701 35 H 2.156734 4.157004 3.525819 1.090356 2.726636 36 H 2.170214 4.240239 2.700900 1.092451 3.442054 37 H 2.163085 4.697358 4.015267 1.092078 2.724735 38 H 3.224586 2.440772 2.697631 3.754801 3.745025 39 H 3.719521 3.919082 2.131041 3.554156 4.901274 40 H 5.164357 5.043936 3.425742 5.676784 6.473864 41 H 5.594656 5.741795 3.423487 5.334122 6.994420 42 H 4.941544 2.862909 3.749465 6.235358 5.514700 43 H 4.949762 5.344545 7.149274 5.826935 3.494838 44 H 6.458264 4.454275 4.801499 7.240114 7.034434 45 H 6.335089 6.866027 8.578381 6.859854 4.841220 46 H 4.560330 5.158793 6.151005 4.602034 3.712581 47 H 8.289512 8.732493 10.400803 8.605185 6.867505 48 H 7.044917 7.487003 8.529240 6.954248 6.142278 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623024 6.765454 0.000000 19 C 1.383641 2.788753 7.981050 0.000000 20 C 2.754820 1.391721 8.103883 2.426868 0.000000 21 C 3.394164 4.197574 6.839881 4.125332 4.818370 22 C 6.637256 7.242009 1.368109 7.991672 8.513462 23 C 2.363006 2.386888 8.611910 1.386856 1.385541 24 C 7.897040 7.742088 1.474971 9.246082 9.113562 25 C 4.527232 4.172318 7.361963 5.128012 4.806495 26 C 9.113399 9.103343 2.508848 10.476015 10.470327 27 C 8.079062 7.506720 2.481872 9.378409 8.881033 28 C 10.306379 10.094894 3.779220 11.661052 11.474069 29 C 9.400930 8.676618 3.761310 10.682296 10.038916 30 C 10.435755 9.905003 4.267204 11.755361 11.279619 31 C 11.788888 11.129898 5.705714 13.093347 12.493636 32 H 2.764008 3.827940 4.316422 3.978456 4.790758 33 H 4.121785 4.472364 3.626674 5.449166 5.724482 34 H 2.942636 4.214239 4.642634 4.232651 5.214965 35 H 4.577629 3.786325 4.055880 5.598626 4.952852 36 H 3.417953 2.943272 5.331435 4.193486 3.797784 37 H 4.595762 4.579258 4.296017 5.552204 5.533388 38 H 3.969430 2.874382 4.901449 5.023337 4.187873 39 H 3.352740 1.083720 6.544939 3.872409 2.150564 40 H 2.153782 3.871281 8.644057 1.082570 3.411827 41 H 3.837792 2.167774 8.870271 3.398653 1.083159 42 H 3.323651 4.700004 7.061388 3.989025 5.211866 43 H 7.551027 8.276482 2.211950 8.896371 9.535873 44 H 5.402231 4.693562 8.106440 5.875236 5.211917 45 H 9.239815 9.497022 2.735937 10.604702 10.837896 46 H 7.305297 6.537648 2.666694 8.560531 7.901786 47 H 11.245055 11.129996 4.657204 12.608255 12.507580 48 H 9.738717 8.758991 4.631820 10.965080 10.087370 21 22 23 24 25 21 C 0.000000 22 C 6.811444 0.000000 23 C 4.763854 8.815014 0.000000 24 C 7.894080 2.538501 9.762656 0.000000 25 C 2.088158 7.684531 5.228548 8.128320 0.000000 26 C 8.980089 3.028772 11.066723 1.400548 9.295057 27 C 8.047118 3.765218 9.704328 1.400289 7.931171 28 C 10.048145 4.410190 12.167557 2.421230 10.159168 29 C 9.221484 4.947471 10.938255 2.420434 8.923949 30 C 10.157316 5.207354 12.109939 2.792413 9.990650 31 C 11.415329 6.621861 13.386670 4.230940 11.103726 32 H 4.775942 4.234027 4.824287 5.696455 5.927208 33 H 3.249913 3.800403 6.104908 4.647103 3.886485 34 H 2.646205 4.410901 5.194181 5.927451 4.133393 35 H 6.317105 4.857264 5.723640 4.842781 6.503511 36 H 5.993547 5.800001 4.322666 6.365263 6.457589 37 H 6.880163 4.686020 5.939098 5.334325 7.534553 38 H 3.771896 5.611254 5.075618 5.596457 3.255607 39 H 4.695352 7.212744 3.374476 7.350504 4.263939 40 H 4.572077 8.505805 2.162048 9.972977 5.820630 41 H 5.659587 9.383926 2.139943 9.782490 5.328597 42 H 1.081185 6.830483 4.884089 8.231076 3.149097 43 H 7.528470 1.079716 9.783715 2.942530 8.467953 44 H 3.131977 8.537504 5.763338 8.743872 1.080287 45 H 9.133773 2.734612 11.312907 2.160692 9.671309 46 H 7.397591 4.023477 8.789961 2.144554 7.166109 47 H 10.926204 5.077214 13.163927 3.406425 11.098871 48 H 9.545793 5.889417 11.089650 3.405707 9.021097 26 27 28 29 30 26 C 0.000000 27 C 2.415698 0.000000 28 C 1.385753 2.790823 0.000000 29 C 2.788598 1.386840 2.426076 0.000000 30 C 2.407782 2.409177 1.399691 1.398789 0.000000 31 C 3.722384 3.724789 2.455809 2.456938 1.438528 32 H 6.808796 6.143347 8.076549 7.522086 8.388423 33 H 5.755036 4.908980 6.846509 6.150349 7.016330 34 H 6.962532 6.385354 8.189902 7.704127 8.516585 35 H 6.162570 4.636103 7.099730 5.818027 6.952369 36 H 7.643254 6.328623 8.696055 7.561444 8.660597 37 H 6.466093 5.532120 7.557669 6.772076 7.691301 38 H 6.936978 5.226510 7.792170 6.311368 7.520272 39 H 8.741371 6.936245 9.624970 8.014147 9.302235 40 H 11.144687 10.212316 12.378211 11.543039 12.560926 41 H 11.163373 9.420713 12.093971 10.500033 11.792793 42 H 9.247431 8.547057 10.396164 9.777016 10.636701 43 H 2.923155 4.302699 4.254191 5.302108 5.282169 44 H 9.916570 8.402475 10.679060 9.284987 10.390028 45 H 1.084859 3.402902 2.135101 3.873315 3.387055 46 H 3.392594 1.083822 3.874527 2.151523 3.397290 47 H 2.150533 3.874961 1.084187 3.406121 2.154535 48 H 3.872824 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797473 0.000000 33 H 8.339902 3.341167 0.000000 34 H 9.893776 2.573863 1.783483 0.000000 35 H 8.200749 3.061796 4.238088 4.687725 0.000000 36 H 9.943492 2.509402 4.736684 4.532749 1.778523 37 H 9.003768 2.491902 4.900985 4.835081 1.775136 38 H 8.697797 4.037876 2.548376 3.499531 3.434279 39 H 10.458428 4.277046 4.511725 4.671529 3.439443 40 H 13.925408 4.518388 6.127528 4.698696 6.488562 41 H 12.943044 5.762691 6.580691 6.223676 5.501809 42 H 11.942020 4.683710 3.643012 2.539145 6.703820 43 H 6.625250 5.171889 4.617359 5.172903 5.919774 44 H 11.413914 6.866889 4.775142 5.184956 7.118379 45 H 4.588771 6.832749 5.972465 6.974406 6.619824 46 H 4.605526 5.574608 4.396594 5.879909 3.792281 47 H 2.671225 8.955807 7.747466 9.034549 8.115546 48 H 2.672554 8.056059 6.631160 8.241807 6.046510 36 37 38 39 40 36 H 0.000000 37 H 1.775000 0.000000 38 H 3.946210 4.791465 0.000000 39 H 3.052540 4.605687 2.415216 0.000000 40 H 5.022577 6.229379 5.996728 4.954909 0.000000 41 H 4.444068 6.216188 4.751085 2.506493 4.295010 42 H 6.219121 6.998027 4.581579 5.354637 4.198491 43 H 6.846021 5.664849 6.588534 8.267688 9.343635 44 H 7.141375 8.294928 3.774564 4.628937 6.596026 45 H 7.947514 6.666726 7.464447 9.246998 11.185454 46 H 5.505015 4.936364 4.299007 5.911036 9.446104 47 H 9.679189 8.465194 8.829135 10.685877 13.288408 48 H 7.813026 7.194284 6.398705 7.991243 11.882549 41 42 43 44 45 41 H 0.000000 42 H 6.138565 0.000000 43 H 10.425420 7.478779 0.000000 44 H 5.536353 4.164859 9.324060 0.000000 45 H 11.601786 9.278572 2.277358 10.372145 0.000000 46 H 8.396535 7.964867 4.766844 7.606845 4.292403 47 H 13.148093 11.227578 4.714401 11.628716 2.464818 48 H 10.444479 10.192780 6.321583 9.266644 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489780 4.297351 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): 0.2890452 0.0620365 0.0600056 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 3109.5959979339 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1066 RedAO= T EigKep= 1.21D-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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3685. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3685 243. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 3685. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 3414 3141. Error on total polarization charges = 0.00983 SCF Done: E(RM062X) = -1795.32041482 A.U. after 16 cycles NFock= 16 Conv=0.40D-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 0.13018304D+03 NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 1.8819, EpsInf= 1.8904) Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3685. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3685 243. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 3685. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 3414 3141. 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 4 New state 4 was old state 7 New state 5 was old state 19 New state 6 was old state 18 New state 7 was old state 2 New state 8 was old state 5 New state 10 was old state 11 Iteration 2 Dimension 60 NMult 40 NNew 20 New state 3 was old state 4 New state 4 was old state 3 New state 5 was old state 8 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 11 New state 10 was old state 9 Iteration 3 Dimension 80 NMult 60 NNew 20 New state 4 was old state 5 New state 5 was old state 4 Iteration 4 Dimension 100 NMult 80 NNew 20 No map to state 10 Iteration 5 Dimension 120 NMult 100 NNew 20 New state 4 was old state 5 New state 5 was old state 4 Iteration 6 Dimension 140 NMult 120 NNew 20 Iteration 7 Dimension 154 NMult 140 NNew 14 Iteration 8 Dimension 166 NMult 154 NNew 12 Iteration 9 Dimension 176 NMult 166 NNew 10 Iteration 10 Dimension 180 NMult 176 NNew 4 Iteration 11 Dimension 184 NMult 180 NNew 4 *********************************************************************** 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 2.1706 0.6145 -1.2473 6.6449 0.7340 2 -0.8036 -0.0699 -0.0886 0.6585 0.0796 3 -1.1800 -0.1577 -0.0247 1.4180 0.1848 4 -0.0022 0.0414 -0.0304 0.0026 0.0004 5 -0.2024 0.0008 -0.3027 0.1326 0.0176 6 -0.0887 0.0932 -0.0423 0.0183 0.0025 7 -0.0197 0.3041 -0.5635 0.4104 0.0587 8 -1.1076 -0.2334 0.4202 1.4577 0.2092 9 0.6997 -0.1611 0.6139 0.8923 0.1308 10 -0.7479 0.1232 -0.9705 1.5165 0.2232 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 -0.3738 -0.1055 0.2147 0.1970 0.7926 2 0.1508 0.0133 0.0171 0.0232 0.0853 3 0.2400 0.0318 0.0073 0.0587 0.2000 4 0.0009 -0.0095 0.0064 0.0001 0.0004 5 0.0424 -0.0003 0.0648 0.0060 0.0200 6 0.0182 -0.0187 0.0088 0.0008 0.0025 7 0.0046 -0.0702 0.1253 0.0207 0.0641 8 0.2475 0.0513 -0.0941 0.0727 0.2253 9 -0.1610 0.0395 -0.1400 0.0471 0.1428 10 0.1717 -0.0263 0.2231 0.0799 0.2414 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 -0.1780 -1.7877 -1.2009 2 -0.1311 0.5225 0.4277 3 -0.3425 1.3919 0.9145 4 -1.0406 -0.1915 0.0888 5 0.1177 0.2012 -0.0306 6 -0.0091 -0.2162 -0.3418 7 -0.0448 -1.5505 -0.3955 8 0.0374 1.4027 0.9905 9 0.6860 1.6371 0.2238 10 0.2387 -2.2447 -0.3736 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 -5.9588 0.3107 0.7148 -0.6232 1.3929 -0.3769 2 1.6738 -0.0851 0.0770 0.0502 -0.0944 -0.0778 3 0.9998 -0.1558 0.6531 0.3028 -1.1894 -0.3712 4 -0.5398 -0.0035 -0.0029 -0.0710 -0.0868 0.1961 5 -0.6424 0.1029 -0.1933 -0.0682 -0.5492 -0.0898 6 0.1627 0.0781 -0.0602 -0.0561 0.1717 0.0463 7 -0.2718 0.2340 0.0220 -0.2590 1.0687 -0.0645 8 2.3971 -0.0818 0.0361 0.4752 -1.1129 0.0341 9 -1.5180 -0.0057 -0.1669 0.3944 -1.0158 0.1071 10 2.1695 -0.0600 0.2518 -0.4581 1.6130 -0.3087 <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 -119.7109 177.8873 -69.7491 -3.8576 90.16 2 31.9639 -48.8109 -4.5182 -7.1217 93.00 3 164.4912 -301.6987 24.0907 -37.7056 94.36 4 1.9704 0.4015 2.6269 1.6663 83.38 5 -11.7572 6.4185 15.7567 3.4726 80.71 6 6.4999 -3.1831 -0.3040 1.0043 85.52 7 167.5604 -29.0145 55.8213 64.7891 75.14 8 -14.3940 -50.5317 25.7441 -13.0605 91.48 9 29.4384 -166.8884 -110.3653 -82.6051 101.45 10 -134.6441 10.9037 177.1233 17.7943 88.52 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) 1 273.2359 776.8894 -1059.2887 -3.0545 2 -74.4734 25.8309 26.8033 -7.2797 3 -285.8417 155.2081 15.9741 -38.2198 4 -1.6467 5.6112 1.9102 1.9582 5 16.8557 -0.1081 -6.5500 3.3992 6 -0.5692 14.2492 -10.2190 1.1537 7 -0.6235 333.4089 -157.6228 58.3875 8 29.2840 231.5610 -294.3221 -11.1590 9 -339.3929 186.5278 -97.1415 -83.3356 10 126.2246 195.5849 -256.4332 21.7921 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.8114 -0.0648 -0.2679 1.1441 0.7627 2 -0.1211 -0.0009 -0.0015 0.1236 0.0824 3 -0.2832 -0.0050 -0.0002 0.2884 0.1923 4 -0.0000 -0.0004 -0.0002 0.0006 0.0004 5 -0.0086 -0.0000 -0.0196 0.0282 0.0188 6 -0.0016 -0.0017 -0.0004 0.0037 0.0025 7 -0.0001 -0.0213 -0.0706 0.0921 0.0614 8 -0.2741 -0.0120 -0.0395 0.3256 0.2171 9 -0.1126 -0.0064 -0.0860 0.2050 0.1366 10 -0.1284 -0.0032 -0.2165 0.3482 0.2321 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 4.5085 eV 275.00 nm f=0.7340 =0.000 113 -> 114 0.68971 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-DFT) = -1795.15472907 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 4.9346 eV 251.25 nm f=0.0796 =0.000 110 -> 114 0.43682 113 -> 115 0.45523 113 -> 119 0.11405 113 -> 120 -0.14351 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 5.3204 eV 233.04 nm f=0.1848 =0.000 106 -> 114 0.11341 110 -> 114 -0.30714 113 -> 115 0.44707 113 -> 119 -0.10703 113 -> 120 0.21524 113 -> 122 0.24615 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 5.4172 eV 228.87 nm f=0.0004 =0.000 105 -> 115 0.12000 107 -> 114 0.29214 107 -> 115 0.36651 107 -> 120 0.15046 107 -> 122 0.20804 108 -> 115 -0.11019 113 -> 118 -0.10246 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 5.4318 eV 228.26 nm f=0.0176 =0.000 111 -> 119 0.10035 111 -> 120 -0.16595 111 -> 122 0.13681 112 -> 116 0.12840 112 -> 117 0.52365 112 -> 120 -0.10054 113 -> 117 0.12700 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 5.5575 eV 223.09 nm f=0.0025 =0.000 107 -> 115 0.12121 113 -> 116 -0.17147 113 -> 118 0.36362 113 -> 123 -0.17648 113 -> 125 0.28397 113 -> 131 -0.12987 113 -> 132 0.13247 113 -> 134 0.12785 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 5.8408 eV 212.27 nm f=0.0587 =0.000 108 -> 114 -0.11609 110 -> 114 0.20050 113 -> 115 -0.15613 113 -> 116 0.46500 113 -> 118 -0.12025 113 -> 119 -0.17254 113 -> 120 0.16057 113 -> 121 0.11773 113 -> 131 -0.14114 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 5.8581 eV 211.65 nm f=0.2092 =0.000 106 -> 114 -0.10076 106 -> 115 -0.13104 107 -> 114 0.10218 108 -> 114 0.39311 109 -> 114 -0.17335 110 -> 114 -0.12706 111 -> 114 0.16085 112 -> 114 0.23561 113 -> 116 0.26784 113 -> 120 -0.11215 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 5.9830 eV 207.23 nm f=0.1308 =0.000 105 -> 114 0.14106 107 -> 114 0.34001 107 -> 115 -0.19331 107 -> 137 -0.10283 108 -> 114 -0.26055 109 -> 114 0.15954 110 -> 114 -0.19052 113 -> 116 0.13018 113 -> 120 -0.16369 113 -> 122 -0.12036 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 6.0078 eV 206.37 nm f=0.2232 =0.000 107 -> 114 0.34953 107 -> 115 -0.12457 108 -> 114 0.11286 110 -> 114 0.27136 112 -> 114 0.20220 113 -> 116 -0.13522 113 -> 119 -0.11211 113 -> 120 0.23644 113 -> 122 0.17367 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.94988 -25.28300 -25.27176 -19.63673 -14.85671 Alpha occ. eigenvalues -- -14.79658 -14.76634 -14.75901 -14.75724 -10.65757 Alpha occ. eigenvalues -- -10.65282 -10.63935 -10.62766 -10.62545 -10.60771 Alpha occ. eigenvalues -- -10.60553 -10.60102 -10.59704 -10.59070 -10.58798 Alpha occ. eigenvalues -- -10.58313 -10.58017 -10.57639 -10.57554 -10.57380 Alpha occ. eigenvalues -- -10.57299 -10.57234 -10.56914 -10.56559 -10.56321 Alpha occ. eigenvalues -- -10.53658 -8.31470 -6.23527 -6.23324 -6.23129 Alpha occ. eigenvalues -- -1.40102 -1.39296 -1.22330 -1.17424 -1.09792 Alpha occ. eigenvalues -- -1.03323 -1.02742 -0.99977 -0.99333 -0.96852 Alpha occ. eigenvalues -- -0.93889 -0.91370 -0.90766 -0.88273 -0.87771 Alpha occ. eigenvalues -- -0.87247 -0.85254 -0.83126 -0.77538 -0.75364 Alpha occ. eigenvalues -- -0.74482 -0.73709 -0.73327 -0.72424 -0.70236 Alpha occ. eigenvalues -- -0.69610 -0.68003 -0.67188 -0.64751 -0.64097 Alpha occ. eigenvalues -- -0.63661 -0.62757 -0.62106 -0.60763 -0.59628 Alpha occ. eigenvalues -- -0.59038 -0.58566 -0.58484 -0.56613 -0.55787 Alpha occ. eigenvalues -- -0.55591 -0.54798 -0.53840 -0.53529 -0.52336 Alpha occ. eigenvalues -- -0.52143 -0.51826 -0.51394 -0.51024 -0.50276 Alpha occ. eigenvalues -- -0.49526 -0.48698 -0.48182 -0.47838 -0.47278 Alpha occ. eigenvalues -- -0.46193 -0.45323 -0.45187 -0.44398 -0.44288 Alpha occ. eigenvalues -- -0.43923 -0.43857 -0.43117 -0.42635 -0.42260 Alpha occ. eigenvalues -- -0.40828 -0.40609 -0.38514 -0.37382 -0.36604 Alpha occ. eigenvalues -- -0.36262 -0.35260 -0.34964 -0.34234 -0.33469 Alpha occ. eigenvalues -- -0.33068 -0.31772 -0.28858 Alpha virt. eigenvalues -- -0.04727 -0.01479 -0.01080 -0.00780 -0.00489 Alpha virt. eigenvalues -- -0.00047 0.00130 0.00351 0.00760 0.00844 Alpha virt. eigenvalues -- 0.01010 0.01632 0.01869 0.02110 0.02370 Alpha virt. eigenvalues -- 0.02694 0.02751 0.03145 0.03535 0.04193 Alpha virt. eigenvalues -- 0.04478 0.04562 0.04750 0.05077 0.05202 Alpha virt. eigenvalues -- 0.05367 0.05816 0.06173 0.06396 0.06594 Alpha virt. eigenvalues -- 0.06840 0.06860 0.07256 0.07607 0.07834 Alpha virt. eigenvalues -- 0.08460 0.08533 0.08999 0.09439 0.09574 Alpha virt. eigenvalues -- 0.09747 0.09939 0.10518 0.10535 0.10738 Alpha virt. eigenvalues -- 0.11127 0.11355 0.11475 0.11617 0.11810 Alpha virt. eigenvalues -- 0.11883 0.12025 0.12236 0.12530 0.12732 Alpha virt. eigenvalues -- 0.12909 0.12995 0.13094 0.13461 0.13516 Alpha virt. eigenvalues -- 0.13825 0.14090 0.14236 0.14395 0.14485 Alpha virt. eigenvalues -- 0.14749 0.15128 0.15352 0.15415 0.15623 Alpha virt. eigenvalues -- 0.15722 0.15867 0.16241 0.16424 0.16773 Alpha virt. eigenvalues -- 0.16931 0.17096 0.17316 0.17517 0.17698 Alpha virt. eigenvalues -- 0.17834 0.18091 0.18339 0.18729 0.18788 Alpha virt. eigenvalues -- 0.19059 0.19350 0.19486 0.19770 0.19918 Alpha virt. eigenvalues -- 0.19988 0.20206 0.20486 0.20645 0.21094 Alpha virt. eigenvalues -- 0.21530 0.21774 0.21865 0.21984 0.22521 Alpha virt. eigenvalues -- 0.22644 0.22801 0.23103 0.23360 0.23725 Alpha virt. eigenvalues -- 0.23791 0.23990 0.24420 0.24484 0.24829 Alpha virt. eigenvalues -- 0.24950 0.25104 0.25427 0.25471 0.25797 Alpha virt. eigenvalues -- 0.26030 0.26473 0.26530 0.26716 0.26989 Alpha virt. eigenvalues -- 0.27545 0.27707 0.27740 0.27845 0.27944 Alpha virt. eigenvalues -- 0.28253 0.28645 0.28762 0.29034 0.29136 Alpha virt. eigenvalues -- 0.29275 0.29499 0.29630 0.29854 0.30128 Alpha virt. eigenvalues -- 0.30255 0.30647 0.30916 0.30988 0.31292 Alpha virt. eigenvalues -- 0.31423 0.31739 0.31780 0.32166 0.32366 Alpha virt. eigenvalues -- 0.32658 0.32898 0.33152 0.33557 0.33755 Alpha virt. eigenvalues -- 0.34039 0.34616 0.35288 0.35456 0.35550 Alpha virt. eigenvalues -- 0.35626 0.36038 0.36354 0.36792 0.37015 Alpha virt. eigenvalues -- 0.37069 0.37282 0.37671 0.38265 0.38338 Alpha virt. eigenvalues -- 0.38484 0.39064 0.39272 0.39626 0.39682 Alpha virt. eigenvalues -- 0.40065 0.40452 0.40751 0.41284 0.41535 Alpha virt. eigenvalues -- 0.41922 0.42148 0.42407 0.42469 0.42885 Alpha virt. eigenvalues -- 0.43030 0.43396 0.43851 0.44319 0.44623 Alpha virt. eigenvalues -- 0.44985 0.45251 0.45415 0.45820 0.46421 Alpha virt. eigenvalues -- 0.46917 0.47116 0.47302 0.47786 0.48002 Alpha virt. eigenvalues -- 0.48418 0.48635 0.48974 0.49442 0.49574 Alpha virt. eigenvalues -- 0.50030 0.50114 0.50739 0.50803 0.51375 Alpha virt. eigenvalues -- 0.51818 0.52182 0.52348 0.52847 0.53157 Alpha virt. eigenvalues -- 0.53803 0.54011 0.54219 0.54776 0.55253 Alpha virt. eigenvalues -- 0.55457 0.55692 0.56250 0.56478 0.56747 Alpha virt. eigenvalues -- 0.57393 0.57794 0.58290 0.58509 0.58950 Alpha virt. eigenvalues -- 0.59182 0.59581 0.59721 0.60336 0.60590 Alpha virt. eigenvalues -- 0.60926 0.61435 0.61566 0.61826 0.62510 Alpha virt. eigenvalues -- 0.62639 0.63018 0.63224 0.63542 0.63730 Alpha virt. eigenvalues -- 0.64128 0.64359 0.64546 0.64859 0.65358 Alpha virt. eigenvalues -- 0.65816 0.65960 0.66288 0.66635 0.66754 Alpha virt. eigenvalues -- 0.67324 0.67801 0.68108 0.68369 0.68781 Alpha virt. eigenvalues -- 0.68970 0.69570 0.70114 0.70248 0.70878 Alpha virt. eigenvalues -- 0.71170 0.71320 0.71567 0.71715 0.72282 Alpha virt. eigenvalues -- 0.72614 0.72698 0.72975 0.73582 0.73795 Alpha virt. eigenvalues -- 0.73912 0.74209 0.74641 0.75015 0.75275 Alpha virt. eigenvalues -- 0.75700 0.76239 0.76576 0.76752 0.77013 Alpha virt. eigenvalues -- 0.77104 0.77414 0.78144 0.78248 0.78364 Alpha virt. eigenvalues -- 0.78694 0.78851 0.79127 0.79243 0.79642 Alpha virt. eigenvalues -- 0.80134 0.80410 0.80560 0.81050 0.81157 Alpha virt. eigenvalues -- 0.81995 0.82168 0.82428 0.83173 0.83374 Alpha virt. eigenvalues -- 0.83700 0.84154 0.84494 0.84918 0.85238 Alpha virt. eigenvalues -- 0.85372 0.85934 0.86089 0.86662 0.86993 Alpha virt. eigenvalues -- 0.87298 0.87500 0.87796 0.88300 0.88440 Alpha virt. eigenvalues -- 0.88816 0.89577 0.89990 0.90256 0.90786 Alpha virt. eigenvalues -- 0.90875 0.91330 0.91788 0.91999 0.92142 Alpha virt. eigenvalues -- 0.92310 0.92812 0.93296 0.93413 0.93657 Alpha virt. eigenvalues -- 0.93893 0.94042 0.94479 0.94607 0.95101 Alpha virt. eigenvalues -- 0.95559 0.95797 0.96140 0.96299 0.96560 Alpha virt. eigenvalues -- 0.96595 0.97218 0.97844 0.98003 0.98358 Alpha virt. eigenvalues -- 0.98404 0.99080 0.99603 0.99897 0.99956 Alpha virt. eigenvalues -- 1.00244 1.00803 1.01177 1.01545 1.02403 Alpha virt. eigenvalues -- 1.02638 1.03088 1.03119 1.03567 1.03773 Alpha virt. eigenvalues -- 1.04522 1.05042 1.05179 1.06154 1.06558 Alpha virt. eigenvalues -- 1.06856 1.07334 1.07913 1.08073 1.08617 Alpha virt. eigenvalues -- 1.08985 1.09120 1.09835 1.10322 1.10624 Alpha virt. eigenvalues -- 1.11462 1.12287 1.12420 1.13135 1.13571 Alpha virt. eigenvalues -- 1.13978 1.14199 1.14769 1.15317 1.15606 Alpha virt. eigenvalues -- 1.16076 1.16690 1.17770 1.17857 1.18317 Alpha virt. eigenvalues -- 1.18847 1.19957 1.20086 1.20874 1.21273 Alpha virt. eigenvalues -- 1.21482 1.22454 1.22559 1.22833 1.23087 Alpha virt. eigenvalues -- 1.23540 1.24221 1.24720 1.24954 1.25147 Alpha virt. eigenvalues -- 1.25815 1.26765 1.27335 1.27534 1.28267 Alpha virt. eigenvalues -- 1.28656 1.29391 1.30325 1.30749 1.31193 Alpha virt. eigenvalues -- 1.31360 1.31904 1.32052 1.32471 1.33442 Alpha virt. eigenvalues -- 1.33759 1.34089 1.34970 1.35986 1.36105 Alpha virt. eigenvalues -- 1.36899 1.37021 1.37955 1.38423 1.38989 Alpha virt. eigenvalues -- 1.39123 1.40415 1.40529 1.41093 1.42215 Alpha virt. eigenvalues -- 1.42256 1.43437 1.44555 1.45208 1.45864 Alpha virt. eigenvalues -- 1.45937 1.46522 1.46898 1.47184 1.47453 Alpha virt. eigenvalues -- 1.48156 1.48430 1.48479 1.49220 1.49509 Alpha virt. eigenvalues -- 1.49966 1.50429 1.51422 1.52721 1.53031 Alpha virt. eigenvalues -- 1.53622 1.54296 1.55258 1.55493 1.55961 Alpha virt. eigenvalues -- 1.56562 1.57239 1.57594 1.58475 1.59458 Alpha virt. eigenvalues -- 1.59691 1.60351 1.61618 1.61958 1.62902 Alpha virt. eigenvalues -- 1.63497 1.63979 1.64631 1.65001 1.66032 Alpha virt. eigenvalues -- 1.66877 1.67728 1.68091 1.69078 1.69311 Alpha virt. eigenvalues -- 1.70219 1.70965 1.72053 1.73559 1.73801 Alpha virt. eigenvalues -- 1.75105 1.75685 1.76507 1.76642 1.77441 Alpha virt. eigenvalues -- 1.78347 1.79308 1.79823 1.80617 1.81001 Alpha virt. eigenvalues -- 1.81669 1.82077 1.82592 1.83097 1.83637 Alpha virt. eigenvalues -- 1.85971 1.86558 1.87335 1.88293 1.89337 Alpha virt. eigenvalues -- 1.90256 1.91237 1.92071 1.92687 1.93605 Alpha virt. eigenvalues -- 1.93920 1.95031 1.95447 1.96622 1.98212 Alpha virt. eigenvalues -- 1.98590 1.99405 1.99927 2.00801 2.01225 Alpha virt. eigenvalues -- 2.01809 2.02170 2.03217 2.03608 2.05044 Alpha virt. eigenvalues -- 2.05997 2.06457 2.07299 2.08371 2.09284 Alpha virt. eigenvalues -- 2.09990 2.10457 2.11368 2.12586 2.14248 Alpha virt. eigenvalues -- 2.14393 2.15840 2.16349 2.16951 2.17781 Alpha virt. eigenvalues -- 2.19221 2.19805 2.20191 2.20836 2.21775 Alpha virt. eigenvalues -- 2.24533 2.25777 2.26693 2.28280 2.29018 Alpha virt. eigenvalues -- 2.29962 2.31091 2.31529 2.32627 2.33146 Alpha virt. eigenvalues -- 2.34296 2.34389 2.35637 2.36948 2.38115 Alpha virt. eigenvalues -- 2.40173 2.40331 2.42503 2.42733 2.43542 Alpha virt. eigenvalues -- 2.44509 2.45722 2.47494 2.47780 2.48725 Alpha virt. eigenvalues -- 2.49424 2.50406 2.50843 2.51876 2.53629 Alpha virt. eigenvalues -- 2.54590 2.55225 2.56961 2.57876 2.58110 Alpha virt. eigenvalues -- 2.58590 2.59483 2.61506 2.63237 2.63499 Alpha virt. eigenvalues -- 2.65558 2.66637 2.67770 2.69278 2.70592 Alpha virt. eigenvalues -- 2.71017 2.71827 2.72544 2.76104 2.76536 Alpha virt. eigenvalues -- 2.80417 2.81521 2.82976 2.84367 2.85274 Alpha virt. eigenvalues -- 2.86187 2.88792 2.90412 2.90854 2.92030 Alpha virt. eigenvalues -- 2.93046 2.93864 2.94218 2.94766 2.95576 Alpha virt. eigenvalues -- 2.95646 2.96249 2.97141 2.97879 2.98929 Alpha virt. eigenvalues -- 2.99212 2.99771 3.01030 3.02162 3.02526 Alpha virt. eigenvalues -- 3.04020 3.04524 3.04784 3.05854 3.07023 Alpha virt. eigenvalues -- 3.08630 3.09903 3.11813 3.12191 3.12776 Alpha virt. eigenvalues -- 3.14556 3.14635 3.15293 3.15552 3.16855 Alpha virt. eigenvalues -- 3.17435 3.18084 3.18903 3.19930 3.21433 Alpha virt. eigenvalues -- 3.22056 3.23074 3.23528 3.23993 3.24761 Alpha virt. eigenvalues -- 3.25091 3.25936 3.27147 3.28031 3.28387 Alpha virt. eigenvalues -- 3.29452 3.31145 3.32525 3.32805 3.34094 Alpha virt. eigenvalues -- 3.34386 3.34808 3.36085 3.36200 3.36785 Alpha virt. eigenvalues -- 3.38008 3.38154 3.38639 3.39826 3.40665 Alpha virt. eigenvalues -- 3.40983 3.41302 3.41656 3.42288 3.42737 Alpha virt. eigenvalues -- 3.43306 3.44218 3.44812 3.45009 3.45632 Alpha virt. eigenvalues -- 3.46098 3.46394 3.47231 3.47659 3.48150 Alpha virt. eigenvalues -- 3.49305 3.50047 3.50285 3.50404 3.51120 Alpha virt. eigenvalues -- 3.51400 3.51603 3.52654 3.53010 3.54127 Alpha virt. eigenvalues -- 3.54644 3.55913 3.56717 3.57162 3.58092 Alpha virt. eigenvalues -- 3.58566 3.59436 3.60110 3.60413 3.60539 Alpha virt. eigenvalues -- 3.60819 3.61151 3.61339 3.62370 3.63004 Alpha virt. eigenvalues -- 3.63328 3.64105 3.65195 3.65280 3.66057 Alpha virt. eigenvalues -- 3.66223 3.66785 3.67281 3.67870 3.68312 Alpha virt. eigenvalues -- 3.68698 3.69332 3.70036 3.70376 3.70736 Alpha virt. eigenvalues -- 3.71245 3.71976 3.72925 3.73635 3.74043 Alpha virt. eigenvalues -- 3.75363 3.75859 3.76218 3.77066 3.77448 Alpha virt. eigenvalues -- 3.78494 3.78761 3.79275 3.80661 3.81916 Alpha virt. eigenvalues -- 3.82974 3.83527 3.84324 3.85070 3.86299 Alpha virt. eigenvalues -- 3.86581 3.87222 3.87941 3.88851 3.89983 Alpha virt. eigenvalues -- 3.90429 3.91483 3.92468 3.93649 3.93995 Alpha virt. eigenvalues -- 3.94894 3.96210 3.98596 3.99111 3.99957 Alpha virt. eigenvalues -- 4.01201 4.01569 4.02841 4.04061 4.04662 Alpha virt. eigenvalues -- 4.05581 4.07650 4.08048 4.08394 4.09346 Alpha virt. eigenvalues -- 4.10054 4.12303 4.13281 4.13629 4.14353 Alpha virt. eigenvalues -- 4.14970 4.15023 4.16017 4.16846 4.17241 Alpha virt. eigenvalues -- 4.18435 4.20385 4.21692 4.22713 4.24571 Alpha virt. eigenvalues -- 4.26009 4.27150 4.29576 4.32140 4.35545 Alpha virt. eigenvalues -- 4.38246 4.38849 4.41306 4.42562 4.51221 Alpha virt. eigenvalues -- 4.53025 4.54043 4.56750 4.57545 4.58475 Alpha virt. eigenvalues -- 4.67467 4.68339 4.72111 4.80359 4.81255 Alpha virt. eigenvalues -- 4.81963 4.82428 4.82918 4.85354 4.89592 Alpha virt. eigenvalues -- 4.90687 4.95047 5.00330 5.02023 5.02331 Alpha virt. eigenvalues -- 5.04067 5.06147 5.07536 5.10547 5.10650 Alpha virt. eigenvalues -- 5.10746 5.12415 5.15120 5.17489 5.18335 Alpha virt. eigenvalues -- 5.20789 5.23345 5.25997 5.27599 5.29004 Alpha virt. eigenvalues -- 5.33176 5.33966 5.37035 5.43487 5.49231 Alpha virt. eigenvalues -- 5.50223 5.53856 5.59236 5.64680 5.71886 Alpha virt. eigenvalues -- 5.75330 5.78036 5.94211 6.01807 6.48890 Alpha virt. eigenvalues -- 6.60160 6.63895 6.76318 6.88888 6.99362 Alpha virt. eigenvalues -- 6.99522 7.06565 7.17585 7.23915 7.45827 Alpha virt. eigenvalues -- 8.14238 8.16275 8.17346 8.19000 8.20229 Alpha virt. eigenvalues -- 8.21180 8.23749 8.24799 8.26120 8.28114 Alpha virt. eigenvalues -- 8.29222 8.30551 8.30707 8.31694 8.32758 Alpha virt. eigenvalues -- 8.35675 8.37674 8.39403 8.39614 8.40143 Alpha virt. eigenvalues -- 8.41513 8.42287 8.42531 8.43559 8.44208 Alpha virt. eigenvalues -- 8.44688 8.45088 8.46594 8.47417 8.48377 Alpha virt. eigenvalues -- 8.49849 8.53050 8.55642 8.59792 8.60839 Alpha virt. eigenvalues -- 8.62678 8.62925 8.64433 8.65707 8.67470 Alpha virt. eigenvalues -- 8.68508 8.69285 8.69753 8.71971 8.72829 Alpha virt. eigenvalues -- 8.73553 8.74384 8.81135 8.81846 8.87955 Alpha virt. eigenvalues -- 8.88571 8.90868 9.09451 9.17891 9.18425 Alpha virt. eigenvalues -- 9.21862 9.26784 9.27600 9.51410 9.56071 Alpha virt. eigenvalues -- 9.75394 9.77464 17.54977 17.95812 18.04629 Alpha virt. eigenvalues -- 23.79449 23.82233 23.94511 24.02306 24.06104 Alpha virt. eigenvalues -- 24.08660 24.09794 24.10762 24.11932 24.13751 Alpha virt. eigenvalues -- 24.14978 24.15016 24.17082 24.19364 24.22817 Alpha virt. eigenvalues -- 24.24170 24.24934 24.26961 24.27555 24.32387 Alpha virt. eigenvalues -- 24.33080 24.36486 35.70670 35.72330 35.82861 Alpha virt. eigenvalues -- 35.85788 35.97054 50.27390 66.99012 67.04579 Alpha virt. eigenvalues -- 189.68911 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 19.342651 0.000326 0.000024 -0.001805 -0.054478 -0.274412 2 F 0.000326 9.219663 -0.001044 -0.001182 -0.030919 -0.000559 3 F 0.000024 -0.001044 9.328005 0.000028 0.000242 -0.000002 4 O -0.001805 -0.001182 0.000028 8.206520 -0.004540 0.011853 5 N -0.054478 -0.030919 0.000242 -0.004540 6.945831 -0.004369 6 N -0.274412 -0.000559 -0.000002 0.011853 -0.004369 6.963608 7 N -0.018166 -0.005802 0.000050 0.000694 0.204040 0.004295 8 N -0.000117 0.002677 0.000202 -0.003520 0.063181 -0.000312 9 N 0.000065 -0.000000 0.000000 -0.000000 0.000000 0.000034 10 C -0.692173 -0.117862 0.000607 0.511365 -0.098786 -0.026871 11 C 0.405716 -0.092197 0.000595 -0.167730 -0.050791 -0.268851 12 C 0.969700 0.199743 0.002200 0.022639 -1.135307 -0.034434 13 C -0.268232 -0.093656 0.007375 -0.152606 0.118385 0.052681 14 C -0.136932 0.019449 -0.000752 0.068546 -0.020480 0.037286 15 C -1.530813 0.032321 0.000017 -0.025080 -0.076409 0.256668 16 C -0.153860 0.201032 -0.013078 0.012212 0.250132 0.032862 17 C -0.078309 -0.042354 -0.070642 -0.177476 0.340970 0.022042 18 C 2.603858 0.003851 -0.000002 -0.038621 -0.025156 -0.012339 19 C -0.029509 0.016056 -0.159109 0.020772 0.091144 0.001592 20 C 0.012665 -0.003351 -0.141375 0.048592 -0.053620 -0.001733 21 C 0.012421 -0.038400 -0.002857 -0.027939 0.013041 0.005168 22 C -3.273494 -0.005564 -0.000001 0.012463 -0.000755 0.311986 23 C -0.014188 0.014722 0.358313 0.004659 0.054632 0.001098 24 C 0.355269 0.000094 -0.000000 -0.012970 0.001049 -0.239226 25 C -0.002824 0.002007 -0.000079 0.018669 -0.139714 0.001152 26 C -0.339472 -0.000011 -0.000000 -0.000576 -0.001592 -0.024988 27 C 0.287384 0.000028 0.000000 0.004255 0.002829 0.085675 28 C 0.021245 0.000001 0.000000 -0.000493 0.000038 -0.015731 29 C -0.010954 -0.000004 -0.000000 0.005303 0.001218 0.052359 30 C -0.059470 0.000000 -0.000000 0.000645 0.000107 0.013365 31 C -0.014929 -0.000000 -0.000000 0.000092 0.000009 -0.003358 32 H -0.157797 0.027972 -0.000081 -0.006604 -0.039867 0.012414 33 H -0.039582 0.004983 -0.000024 0.012516 0.046184 -0.030193 34 H -0.132905 -0.061821 -0.000100 0.009452 0.135939 0.010272 35 H 0.012573 -0.000376 0.000055 -0.019785 -0.001825 -0.021630 36 H -0.018368 -0.000265 -0.000894 0.011287 0.009707 0.006282 37 H 0.007996 -0.000180 -0.000012 0.003344 -0.002406 0.010869 38 H 0.004373 -0.001357 0.000090 0.099634 -0.004677 -0.008394 39 H -0.004303 -0.001110 -0.004180 0.011319 0.004722 0.005384 40 H 0.000920 -0.012983 -0.011155 -0.000139 -0.000567 -0.000001 41 H 0.000257 0.000412 -0.009871 0.000167 -0.003426 -0.000066 42 H 0.001424 0.006321 -0.000118 -0.000822 -0.058852 0.000084 43 H -0.274799 -0.000125 0.000000 -0.000353 -0.000322 0.012263 44 H -0.000056 -0.000080 -0.000077 0.001406 0.048353 -0.000038 45 H 0.036503 0.000003 0.000000 0.000268 -0.000156 0.002492 46 H -0.013810 -0.000000 0.000000 0.003966 -0.000693 0.002091 47 H -0.000791 -0.000000 0.000000 -0.000013 0.000005 -0.000163 48 H 0.001968 0.000000 0.000000 -0.000103 -0.000007 0.000474 7 8 9 10 11 12 1 S -0.018166 -0.000117 0.000065 -0.692173 0.405716 0.969700 2 F -0.005802 0.002677 -0.000000 -0.117862 -0.092197 0.199743 3 F 0.000050 0.000202 0.000000 0.000607 0.000595 0.002200 4 O 0.000694 -0.003520 -0.000000 0.511365 -0.167730 0.022639 5 N 0.204040 0.063181 0.000000 -0.098786 -0.050791 -1.135307 6 N 0.004295 -0.000312 0.000034 -0.026871 -0.268851 -0.034434 7 N 7.045305 -0.040230 -0.000000 -0.083958 -0.152146 -0.475560 8 N -0.040230 6.767132 0.000000 -0.006006 -0.004641 0.070722 9 N -0.000000 0.000000 6.964973 -0.000012 0.000023 0.000001 10 C -0.083958 -0.006006 -0.000012 16.181990 -1.503828 -4.546440 11 C -0.152146 -0.004641 0.000023 -1.503828 9.414846 0.553176 12 C -0.475560 0.070722 0.000001 -4.546440 0.553176 19.845157 13 C 0.179911 -0.000486 -0.000001 2.862154 -1.417779 -2.999117 14 C -0.006088 0.000275 -0.000000 0.169429 -0.439206 -0.216445 15 C -0.050352 0.001142 -0.000032 -2.280690 1.144781 0.861035 16 C 0.115843 0.023951 -0.000000 -0.462697 -0.797740 -1.348051 17 C 0.176568 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-0.000530 34 H -0.003092 0.001264 -0.000564 -0.001942 0.000285 -0.025742 35 H -0.022415 0.011719 -0.005767 0.000091 0.000653 0.000022 36 H -0.009141 -0.000598 -0.004187 -0.000424 -0.001293 -0.000044 37 H 0.464923 -0.001273 0.000883 -0.000041 -0.000154 -0.000034 38 H -0.001273 0.502080 -0.028212 -0.000240 0.000036 0.000753 39 H 0.000883 -0.028212 0.599483 0.001306 0.008267 -0.000059 40 H -0.000041 -0.000240 0.001306 0.563873 0.001826 -0.000005 41 H -0.000154 0.000036 0.008267 0.001826 0.533329 0.000007 42 H -0.000034 0.000753 -0.000059 -0.000005 0.000007 0.546207 43 H -0.001105 -0.000370 0.000072 -0.000005 0.000001 -0.000109 44 H 0.000011 -0.004307 -0.000267 0.000016 0.000063 0.001590 45 H 0.000674 0.000147 -0.000018 -0.000000 -0.000000 0.000014 46 H 0.001293 -0.007718 0.001332 0.000001 -0.000050 -0.000035 47 H -0.000032 -0.000010 0.000001 0.000000 0.000000 -0.000000 48 H -0.000006 0.000420 -0.000064 0.000000 0.000001 0.000001 43 44 45 46 47 48 1 S -0.274799 -0.000056 0.036503 -0.013810 -0.000791 0.001968 2 F -0.000125 -0.000080 0.000003 -0.000000 -0.000000 0.000000 3 F 0.000000 -0.000077 0.000000 0.000000 0.000000 0.000000 4 O -0.000353 0.001406 0.000268 0.003966 -0.000013 -0.000103 5 N -0.000322 0.048353 -0.000156 -0.000693 0.000005 -0.000007 6 N 0.012263 -0.000038 0.002492 0.002091 -0.000163 0.000474 7 N 0.000142 -0.086921 0.000011 -0.001796 -0.000002 0.000008 8 N 0.000012 -0.025774 -0.000001 -0.000037 0.000000 0.000001 9 N -0.000044 -0.000000 0.000061 -0.000537 -0.003396 -0.002829 10 C 0.025747 0.005711 -0.012014 0.032295 0.000565 -0.002524 11 C -0.001753 0.001155 -0.002583 -0.000026 0.000179 -0.000060 12 C -0.029102 0.000738 0.009837 -0.030603 -0.000416 0.001856 13 C 0.009483 0.000849 -0.001725 0.005934 0.000063 -0.000362 14 C -0.004154 0.000441 -0.000428 -0.003106 0.000019 0.000218 15 C 0.049528 0.000422 -0.020520 -0.068316 0.002287 0.008192 16 C 0.002620 0.002040 -0.000025 -0.000235 0.000002 -0.000017 17 C 0.000667 0.002744 -0.000351 0.002563 0.000010 -0.000170 18 C -0.209775 -0.000521 0.057892 0.026466 -0.004616 -0.004056 19 C 0.000079 0.003595 0.000029 -0.000125 -0.000000 0.000003 20 C -0.000056 -0.000922 -0.000014 -0.000360 0.000000 0.000009 21 C -0.001215 -0.030272 0.000125 -0.001235 -0.000004 0.000031 22 C 0.551559 0.000044 -0.042660 0.032242 0.010731 -0.003760 23 C 0.000090 -0.002143 -0.000007 0.000006 0.000000 -0.000003 24 C -0.058135 0.000041 -0.036430 -0.153457 0.051244 0.052805 25 C 0.000137 0.415324 -0.000004 0.000645 0.000000 -0.000024 26 C 0.073483 -0.000039 0.340593 -0.000647 -0.018422 -0.012334 27 C -0.021654 -0.000077 -0.000130 0.349664 -0.015491 -0.037055 28 C -0.028944 0.000005 0.017080 -0.039104 0.269685 0.038522 29 C 0.011557 0.000061 -0.024434 0.129691 0.020463 0.280003 30 C 0.011261 0.000008 -0.017314 0.009382 0.035296 0.025431 31 C 0.003505 0.000000 0.017260 0.046997 -0.050511 -0.058127 32 H 0.008650 -0.000098 0.000270 0.000394 -0.000014 -0.000059 33 H -0.004612 -0.003320 -0.000379 -0.003705 0.000027 0.000082 34 H 0.008273 0.003757 -0.001504 0.000621 0.000056 -0.000046 35 H -0.000193 -0.000042 -0.000002 -0.007530 0.000007 0.000456 36 H 0.000067 0.000014 -0.000090 -0.000031 0.000002 -0.000021 37 H -0.001105 0.000011 0.000674 0.001293 -0.000032 -0.000006 38 H -0.000370 -0.004307 0.000147 -0.007718 -0.000010 0.000420 39 H 0.000072 -0.000267 -0.000018 0.001332 0.000001 -0.000064 40 H -0.000005 0.000016 -0.000000 0.000001 0.000000 0.000000 41 H 0.000001 0.000063 -0.000000 -0.000050 0.000000 0.000001 42 H -0.000109 0.001590 0.000014 -0.000035 -0.000000 0.000001 43 H 0.764421 0.000006 -0.043130 0.001873 0.002651 -0.000462 44 H 0.000006 0.566005 -0.000001 0.000092 0.000000 -0.000004 45 H -0.043130 -0.000001 0.607631 -0.005854 -0.007087 0.001827 46 H 0.001873 0.000092 -0.005854 0.624458 0.001484 -0.014098 47 H 0.002651 0.000000 -0.007087 0.001484 0.523363 -0.001738 48 H -0.000462 -0.000004 0.001827 -0.014098 -0.001738 0.522266 Mulliken charges: 1 1 S -0.480791 2 F -0.240459 3 F -0.282350 4 O -0.460311 5 N 0.477953 6 N 0.051320 7 N -0.180811 8 N -0.328406 9 N -0.271846 10 C -0.221061 11 C -0.321586 12 C -0.600711 13 C 0.073432 14 C -0.755769 15 C 0.817397 16 C 0.375698 17 C -0.007846 18 C -0.251612 19 C -0.043397 20 C -0.161546 21 C 0.112023 22 C 0.371721 23 C -0.566779 24 C 0.817055 25 C 0.085860 26 C -0.258378 27 C -0.069322 28 C -0.380551 29 C -0.568141 30 C 0.688343 31 C -0.662331 32 H 0.187210 33 H 0.298455 34 H 0.269291 35 H 0.219791 36 H 0.166641 37 H 0.193935 38 H 0.425797 39 H 0.173358 40 H 0.189287 41 H 0.188564 42 H 0.096459 43 H 0.142270 44 H 0.100467 45 H 0.124145 46 H 0.079619 47 H 0.184567 48 H 0.203353 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.480791 2 F -0.240459 3 F -0.282350 4 O -0.034514 5 N 0.477953 6 N 0.051320 7 N -0.180811 8 N -0.328406 9 N -0.271846 10 C -0.221061 11 C -0.134376 12 C -0.032966 13 C 0.073432 14 C -0.175403 15 C 0.817397 16 C 0.375698 17 C 0.165511 18 C -0.251612 19 C 0.145889 20 C 0.027018 21 C 0.208482 22 C 0.513990 23 C -0.566779 24 C 0.817055 25 C 0.186327 26 C -0.134234 27 C 0.010296 28 C -0.195984 29 C -0.364789 30 C 0.688343 31 C -0.662331 Electronic spatial extent (au): = 17344.1247 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.3990 Y= -2.9595 Z= 4.3616 Tot= 6.8654 Quadrupole moment (field-independent basis, Debye-Ang): XX= -255.6011 YY= -193.8133 ZZ= -170.6923 XY= -2.7716 XZ= 25.2559 YZ= -6.3253 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.8988 YY= 12.8889 ZZ= 36.0099 XY= -2.7716 XZ= 25.2559 YZ= -6.3253 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -545.3149 YYY= 18.6891 ZZZ= -41.6440 XYY= 9.4825 XXY= -124.4226 XXZ= 213.4500 XZZ= -29.1722 YZZ= 13.7735 YYZ= -37.3824 XYZ= 23.4042 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -26150.9923 YYYY= -2759.4196 ZZZZ= -2044.2796 XXXY= -379.5377 XXXZ= 1616.5567 YYYX= 456.6613 YYYZ= 27.7553 ZZZX= 87.9409 ZZZY= 118.2664 XXYY= -3941.4885 XXZZ= -3542.5260 YYZZ= -814.7300 XXYZ= 20.4978 YYXZ= 70.0986 ZZXY= 17.5805 N-N= 3.109595997934D+03 E-N=-1.042609379109D+04 KE= 1.789557410492D+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=n-hexane)\\Ravuconazole_Conformer3D_COMP OUND_CID_467825_M062X_opt_n-hexane_UV\\0,1\S,0,0.742423,-1.575302,2.61 1107\F,0,-3.549013,-0.89282,1.752688\F,0,-6.94841,-0.977022,-1.461316\ O,0,-0.786724,0.285419,-1.240538\N,0,-2.176564,2.001761,0.771948\N,0,1 .562164,-1.048766,0.241943\N,0,-1.970182,2.735657,-0.340513\N,0,-3.793 23,3.475021,0.761698\N,0,8.674532,0.822572,-1.718238\C,0,-1.503633,-0. 190095,-0.129152\C,0,-0.871359,-1.552367,0.278025\C,0,-1.36711,0.82694 5,1.029333\C,0,-2.977649,-0.400927,-0.488534\C,0,-0.777686,-2.496316,- 0.923306\C,0,0.491058,-1.368103,0.895004\C,0,-3.933643,-0.747344,0.463 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,0,7.278735,-0.382195,1.238587\H,0,5.267619,0.592343,-2.43196\\Version =ES64L-G16RevA.03\HF=-1795.3204148\RMSD=3.967e-09\PG=C01 [X(C22H17F2N5 O1S1)]\\@ EVERYTHING'S GOT A MORAL, IF ONLY YOU CAN FIND IT. -- LEWIS CARROL, ALICE IN WONDERLAND Job cpu time: 2 days 4 hours 22 minutes 29.8 seconds. Elapsed time: 0 days 13 hours 6 minutes 26.3 seconds. File lengths (MBytes): RWF= 5039 Int= 0 D2E= 0 Chk= 387 Scr= 1 Normal termination of Gaussian 16 at Mon Jul 3 06:23:45 2023.