Entering Gaussian System, Link 0=g16 Input=Ravuconazole_Conformer3D_COMPOUND_CID_467825_M062X_opt_dmso_UV.com Output=Ravuconazole_Conformer3D_COMPOUND_CID_467825_M062X_opt_dmso_UV.log Initial command: /opt/g16/l1.exe "/tmp/Gau-43562.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= 43564. 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_dmso_UV.chk ---------------------------------------------------------------------- # M062X/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf=(cpcm, solvent=dms o) ---------------------------------------------------------------------- 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=21,74=-55/1,2,3,8; 4//1; 5/5=2,38=5,53=21/2; 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_dmso_UV -------------------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 0.75816 -1.5502 2.61311 F -3.55564 -0.92506 1.74016 F -6.93856 -0.9869 -1.49188 O -0.78342 0.30729 -1.22139 N -2.20437 2.0047 0.78479 N 1.56935 -1.03672 0.23861 N -1.99511 2.74274 -0.32493 N -3.83044 3.46617 0.76485 N 8.69723 0.77954 -1.73152 C -1.50674 -0.17929 -0.1164 C -0.86749 -1.53758 0.29126 C -1.38823 0.83417 1.04735 C -2.97624 -0.39745 -0.48981 C -0.78359 -2.49103 -0.90336 C 0.49888 -1.34917 0.89972 C -3.93466 -0.76475 0.45294 C -3.42015 -0.23713 -1.80306 C 2.66933 -0.93246 1.0665 C -5.27003 -0.96895 0.15248 C -4.75185 -0.43299 -2.15834 C -3.30732 2.43846 1.41307 C 2.41652 -1.17343 2.38956 C -5.65166 -0.79563 -1.16933 C 3.97414 -0.57415 0.47926 C -2.99403 3.60805 -0.29239 C 5.15828 -0.66624 1.22303 C 4.03463 -0.13233 -0.84874 C 6.37559 -0.31693 0.66046 C 5.24748 0.21799 -1.42271 C 6.42131 0.12735 -0.66664 C 7.682 0.48859 -1.25639 H -1.51927 -1.96913 1.05804 H -0.34398 1.14455 1.13255 H -1.7195 0.40736 1.99388 H -0.12553 -2.07326 -1.66598 H -1.77374 -2.6511 -1.33602 H -0.38347 -3.45517 -0.58269 H -1.02687 1.24203 -1.3414 H -2.69494 0.04011 -2.55903 H -5.98031 -1.24981 0.91983 H -5.09331 -0.30955 -3.17888 H -3.67545 1.98536 2.32309 H 3.09586 -1.14312 3.2285 H -3.11552 4.36484 -1.05398 H 5.13549 -1.02447 2.2464 H 3.11785 -0.0652 -1.42237 H 7.28973 -0.3914 1.23845 H 5.29119 0.56208 -2.44993 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758161 -1.550202 2.613110 2 9 0 -3.555643 -0.925064 1.740155 3 9 0 -6.938562 -0.986904 -1.491884 4 8 0 -0.783424 0.307289 -1.221394 5 7 0 -2.204367 2.004699 0.784789 6 7 0 1.569346 -1.036720 0.238607 7 7 0 -1.995112 2.742742 -0.324932 8 7 0 -3.830438 3.466171 0.764854 9 7 0 8.697233 0.779542 -1.731515 10 6 0 -1.506737 -0.179287 -0.116398 11 6 0 -0.867490 -1.537576 0.291262 12 6 0 -1.388229 0.834173 1.047352 13 6 0 -2.976244 -0.397451 -0.489807 14 6 0 -0.783591 -2.491027 -0.903358 15 6 0 0.498884 -1.349166 0.899718 16 6 0 -3.934664 -0.764748 0.452944 17 6 0 -3.420150 -0.237131 -1.803064 18 6 0 2.669326 -0.932458 1.066501 19 6 0 -5.270032 -0.968948 0.152482 20 6 0 -4.751851 -0.432986 -2.158335 21 6 0 -3.307316 2.438464 1.413071 22 6 0 2.416521 -1.173428 2.389561 23 6 0 -5.651660 -0.795631 -1.169332 24 6 0 3.974136 -0.574150 0.479258 25 6 0 -2.994031 3.608054 -0.292394 26 6 0 5.158279 -0.666240 1.223030 27 6 0 4.034634 -0.132327 -0.848736 28 6 0 6.375589 -0.316932 0.660463 29 6 0 5.247483 0.217991 -1.422707 30 6 0 6.421313 0.127348 -0.666635 31 6 0 7.682004 0.488594 -1.256385 32 1 0 -1.519268 -1.969132 1.058044 33 1 0 -0.343981 1.144548 1.132555 34 1 0 -1.719504 0.407363 1.993881 35 1 0 -0.125529 -2.073262 -1.665983 36 1 0 -1.773741 -2.651104 -1.336017 37 1 0 -0.383467 -3.455169 -0.582688 38 1 0 -1.026872 1.242030 -1.341396 39 1 0 -2.694943 0.040110 -2.559029 40 1 0 -5.980308 -1.249805 0.919833 41 1 0 -5.093307 -0.309549 -3.178875 42 1 0 -3.675446 1.985360 2.323092 43 1 0 3.095858 -1.143123 3.228503 44 1 0 -3.115522 4.364843 -1.053979 45 1 0 5.135490 -1.024469 2.246401 46 1 0 3.117848 -0.065198 -1.422365 47 1 0 7.289728 -0.391399 1.238452 48 1 0 5.291194 0.562079 -2.449930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445419 0.000000 3 F 8.741157 4.679107 0.000000 4 O 4.531024 4.239654 6.295540 0.000000 5 N 4.975606 3.364845 6.045290 2.987482 0.000000 6 N 2.561240 5.341594 8.682257 3.077903 4.877443 7 N 5.885743 4.489169 6.301566 2.864134 1.349065 8 N 7.045232 4.506625 5.880746 4.817469 2.186414 9 N 9.345177 12.848780 15.737085 9.506109 11.255118 10 C 3.802550 2.863737 5.661177 1.407464 2.463457 11 C 2.834410 3.114583 6.351438 2.387200 3.818183 12 C 3.569850 2.876208 6.369477 2.406367 1.450914 13 C 4.990261 2.363643 4.129356 2.416679 2.826785 14 C 3.953188 4.138197 6.363365 2.816331 5.007993 15 C 1.744521 4.162377 7.820908 2.981153 4.309198 16 C 5.225501 1.351396 3.585403 3.725988 3.282360 17 C 6.219729 3.611926 3.610847 2.754461 3.633306 18 C 2.534987 6.261318 9.942827 4.323531 5.697292 19 C 6.536946 2.337041 2.342702 4.862712 4.317487 20 C 7.373947 4.107466 2.352166 4.144186 4.592816 21 C 5.820451 3.388506 5.775626 4.225203 1.341412 22 C 1.715252 6.012500 10.130054 5.046897 5.833386 23 C 7.480779 3.588197 1.340426 4.991880 4.852243 24 C 3.981017 7.642681 11.096970 5.128697 6.702068 25 C 7.009173 4.999582 6.173471 4.079813 2.086777 26 C 4.698377 8.733089 12.401901 6.498215 7.844395 27 C 4.972929 8.058728 11.025197 4.852403 6.794146 28 C 6.073655 10.008243 13.503632 7.428493 8.889380 29 C 6.290337 9.423656 12.245663 6.034927 7.974674 30 C 6.755901 10.316970 13.431636 7.228304 8.946141 31 C 8.189584 11.715903 14.696717 8.467442 10.208100 32 H 2.789340 2.387923 6.069238 3.304451 4.041703 33 H 3.266257 3.868752 7.410753 2.536767 2.078903 34 H 3.217814 2.282793 6.429083 3.350262 2.061184 35 H 4.400584 4.968482 6.901297 2.509484 5.192072 36 H 4.818518 3.951863 5.428557 3.121851 5.134176 37 H 3.891701 4.675439 7.063161 3.837187 5.915727 38 H 5.159556 4.537283 6.319721 0.973349 2.547316 39 H 6.419037 4.489471 4.494648 2.348309 3.909142 40 H 6.954451 2.580191 2.608399 5.832409 4.986759 41 H 8.326223 5.190388 2.590312 4.773606 5.423315 42 H 5.678132 2.970646 5.834066 4.872689 2.128573 43 H 2.451377 6.819472 11.090358 6.078989 6.631207 44 H 7.964968 5.998667 6.591555 4.682996 3.127547 45 H 4.424012 8.706432 12.639577 6.988042 8.073764 46 H 4.904938 7.434809 10.098800 3.924163 6.122252 47 H 6.774502 10.870077 14.500124 8.468459 9.802292 48 H 7.116494 9.901259 12.364632 6.202838 8.290235 6 7 8 9 10 6 N 0.000000 7 N 5.225636 0.000000 8 N 7.050577 2.253753 0.000000 9 N 7.614917 10.961700 13.053443 0.000000 10 C 3.213021 2.969891 4.411979 10.375402 0.000000 11 C 2.488333 4.469043 5.834452 10.047118 1.555562 12 C 3.591874 2.427778 3.601611 10.461435 1.547727 13 C 4.647756 3.294027 4.151072 11.798187 1.531823 14 C 2.992558 5.403212 6.895971 10.063225 2.546839 15 C 1.296372 4.946059 6.476781 8.869482 2.534487 16 C 5.514892 4.082822 4.243681 12.912069 2.561590 17 C 5.450031 3.618736 4.525150 12.160169 2.551340 18 C 1.380665 6.099194 7.854035 6.862616 4.405226 19 C 6.840256 4.972893 4.702947 14.201801 3.854640 20 C 6.787294 4.587616 4.959583 13.510376 3.842478 21 C 6.102303 2.198890 1.322885 12.519970 3.526185 22 C 2.315815 6.493640 7.949217 7.761746 4.760263 23 C 7.360934 5.157852 5.022040 14.446036 4.320756 24 C 2.460670 6.876076 8.793016 5.387731 5.527268 25 C 6.533016 1.321992 1.355537 12.114339 4.072710 26 C 3.739891 8.073930 9.903726 4.831544 6.815690 27 C 2.842162 6.700614 8.798421 4.832249 5.589751 28 C 4.878117 8.966674 10.885116 3.509109 7.921712 29 C 4.226459 7.748204 9.886594 3.508771 6.890846 30 C 5.071105 8.820049 10.876364 2.595985 7.953035 31 C 6.475042 9.979748 12.061828 1.158054 9.283243 32 H 3.328724 4.933640 5.913543 10.941377 2.140798 33 H 3.036098 2.721163 4.204821 9.491031 2.159728 34 H 3.997862 3.302552 3.914442 11.069124 2.200615 35 H 2.752178 5.337383 7.093704 9.272751 2.809998 36 H 4.032606 5.492256 6.787099 11.025745 2.769231 37 H 3.215105 6.409207 7.848721 10.085222 3.494362 38 H 3.798613 2.054951 4.152478 9.742911 1.936758 39 H 5.212532 3.575636 4.906673 11.446100 2.725145 40 H 7.583320 5.776821 5.185209 15.052512 4.715148 41 H 7.523224 5.201950 5.603918 13.908989 4.717968 42 H 6.402022 3.226326 2.155210 13.075818 3.916645 43 H 3.358726 7.324263 8.676908 7.724883 5.770721 44 H 7.266061 2.101913 2.151016 12.363439 4.910842 45 H 4.092526 8.464580 10.136503 5.635981 7.100446 46 H 2.469927 5.935591 8.095256 5.651433 4.806803 47 H 5.842850 9.923470 11.779781 3.488965 8.902719 48 H 4.861743 7.896908 10.098156 3.487766 7.225432 11 12 13 14 15 11 C 0.000000 12 C 2.543233 0.000000 13 C 2.521269 2.530128 0.000000 14 C 1.530760 3.902283 3.059708 0.000000 15 C 1.507546 2.889630 3.861743 2.489914 0.000000 16 C 3.167169 3.064996 1.393648 3.840424 4.494163 17 C 3.548723 3.660774 1.395492 3.583429 4.888812 18 C 3.670999 4.425506 5.880543 4.269908 2.216367 19 C 4.441281 4.372692 2.449614 4.853831 5.829521 20 C 4.723230 4.816230 2.436807 4.643015 6.145022 21 C 4.797927 2.527923 3.431176 6.002909 5.394148 22 C 3.914102 4.506452 6.162371 4.777039 2.434717 23 C 5.056886 5.074130 2.788934 5.161706 6.512800 24 C 4.940129 5.573245 7.019836 5.312439 3.585361 25 C 5.598244 3.473893 4.010406 6.515989 6.180260 26 C 6.159327 6.718547 8.317242 6.569413 4.720263 27 C 5.225432 5.825523 7.025064 5.364862 4.127871 28 C 7.354487 7.858218 9.422653 7.643696 5.971466 29 C 6.588824 7.107288 8.299323 6.631919 5.513514 30 C 7.537651 8.026599 9.413860 7.669587 6.301486 31 C 8.921571 9.364601 10.722452 8.981596 7.721616 32 H 1.094993 2.806386 2.643634 2.158864 2.117159 33 H 2.859305 1.092724 3.455232 4.189941 2.642583 34 H 2.721696 1.089875 2.897555 4.203640 3.033782 35 H 2.160619 4.172502 3.509745 1.090491 2.738070 36 H 2.170086 4.239838 2.690917 1.092344 3.443600 37 H 2.162228 4.697343 4.010082 1.092016 2.722374 38 H 3.227566 2.450111 2.685731 3.766534 3.750309 39 H 3.735350 3.917145 2.133605 3.577872 4.908518 40 H 5.159343 5.044444 3.426075 5.645399 6.479985 41 H 5.604233 5.735564 3.423561 5.339520 6.999166 42 H 4.942067 2.860788 3.752209 6.229835 5.529022 43 H 4.948849 5.364155 7.159070 5.825740 3.494276 44 H 6.457699 4.456990 4.797617 7.243172 7.037809 45 H 6.334163 6.888482 8.583718 6.863475 4.839122 46 H 4.581193 5.216618 6.173979 4.623337 3.728219 47 H 8.291628 8.766156 10.410432 8.612448 6.866412 48 H 7.060600 7.544515 8.550632 6.972543 6.151360 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634551 6.767540 0.000000 19 C 1.383901 2.789584 7.991881 0.000000 20 C 2.756200 1.392122 8.106967 2.428094 0.000000 21 C 3.402349 4.185100 6.870479 4.129382 4.804877 22 C 6.652447 7.247171 1.368380 8.008085 8.521571 23 C 2.362373 2.386038 8.617220 1.386676 1.385386 24 C 7.911140 7.745840 1.475049 9.258363 9.116999 25 C 4.534503 4.153209 7.384880 5.130988 4.785569 26 C 9.126026 9.106636 2.508039 10.487487 10.473715 27 C 8.099632 7.516351 2.484433 9.395700 8.888631 28 C 10.322060 10.101081 3.778905 11.674916 11.479504 29 C 9.423145 8.687904 3.763852 10.700849 10.047467 30 C 10.454451 9.913562 4.266656 11.771167 11.286219 31 C 11.808457 11.139271 5.704571 13.109713 12.500543 32 H 2.766012 3.846962 4.314984 3.986056 4.811905 33 H 4.123140 4.470986 3.660374 5.449164 5.722577 34 H 2.941983 4.210031 4.681558 4.229803 5.209819 35 H 4.550997 3.774215 4.071746 5.567067 4.933130 36 H 3.380578 2.959064 5.335418 4.155638 3.803340 37 H 4.574046 4.589829 4.289923 5.531753 5.540671 38 H 3.962584 2.851111 4.918155 5.012435 4.165157 39 H 3.355098 1.083638 6.547193 3.873186 2.148312 40 H 2.153584 3.872220 8.656696 1.082682 3.413417 41 H 3.839241 2.167384 8.869594 3.400585 1.083204 42 H 3.335827 4.693592 7.095690 3.997773 5.204828 43 H 7.568034 8.282261 2.213721 8.915176 9.545096 44 H 5.408744 4.672482 8.125411 5.877652 5.188096 45 H 9.249413 9.498265 2.735433 10.614258 10.840252 46 H 7.331035 6.551329 2.673531 8.582158 7.912590 47 H 11.258037 11.134456 4.655151 12.619844 12.511575 48 H 9.762356 8.771812 4.633910 10.984356 10.096432 21 22 23 24 25 21 C 0.000000 22 C 6.838246 0.000000 23 C 4.756482 8.826324 0.000000 24 C 7.935200 2.536643 9.768462 0.000000 25 C 2.091578 7.702566 5.217706 8.163432 0.000000 26 C 9.018958 3.022461 11.072259 1.401382 9.328786 27 C 8.101171 3.766796 9.714270 1.400870 7.981359 28 C 10.095409 4.404269 12.175057 2.421977 10.203099 29 C 9.282065 4.948109 10.949107 2.422059 8.982911 30 C 10.213357 5.202952 12.118633 2.791746 10.045102 31 C 11.475763 6.616687 13.395649 4.229677 11.164140 32 H 4.769703 4.230428 4.838902 5.697232 5.924830 33 H 3.245653 3.817519 6.102003 4.693278 3.888715 34 H 2.642699 4.445466 5.187963 5.972854 4.134718 35 H 6.321393 4.870232 5.693604 4.863810 6.510945 36 H 5.984400 5.798427 4.302188 6.375504 6.461835 37 H 6.875090 4.677664 5.930527 5.330732 7.535810 38 H 3.770805 5.622405 5.056712 5.623466 3.250875 39 H 4.680244 7.217221 3.372224 7.354258 4.237607 40 H 4.581648 8.524827 2.163075 9.987070 5.829763 41 H 5.641570 9.388891 2.141564 9.781128 5.299655 42 H 1.081185 6.862538 4.882249 8.274474 3.152496 43 H 7.558055 1.079926 9.796978 2.941675 8.488648 44 H 3.135930 8.551837 5.751156 8.775404 1.080510 45 H 9.163368 2.726807 11.317341 2.162019 9.695095 46 H 7.455921 4.031230 8.803512 2.146726 7.219742 47 H 10.969775 5.068014 13.169675 3.406306 11.139785 48 H 9.611346 5.890365 11.100872 3.406729 9.087237 26 27 28 29 30 26 C 0.000000 27 C 2.416579 0.000000 28 C 1.385764 2.791385 0.000000 29 C 2.791012 1.386783 2.428655 0.000000 30 C 2.407461 2.407660 1.400237 1.399192 0.000000 31 C 3.721603 3.722234 2.455585 2.455154 1.437931 32 H 6.805467 6.152682 8.075680 7.531703 8.391816 33 H 5.793272 4.972745 6.892853 6.217101 7.073965 34 H 7.003623 6.440640 8.236088 7.761948 8.569111 35 H 6.184233 4.662840 7.124716 5.846219 6.978719 36 H 7.651229 6.349717 8.708953 7.585302 8.679100 37 H 6.461400 5.534589 7.555051 6.775348 7.690677 38 H 6.962318 5.267866 7.825230 6.357893 7.561301 39 H 8.745056 6.945649 9.631571 8.025273 9.311009 40 H 11.157984 10.231112 12.393777 11.563097 12.578300 41 H 11.162393 9.422328 12.094468 10.502112 11.793587 42 H 9.288478 8.601769 10.444529 9.837340 10.692765 43 H 2.915977 4.304287 4.246652 5.302441 5.276822 44 H 9.947480 8.449343 10.720985 9.341959 10.443066 45 H 1.084498 3.404067 2.133929 3.875384 3.386119 46 H 3.394514 1.083537 3.874844 2.148381 3.394272 47 H 2.149151 3.875450 1.084097 3.409382 2.156989 48 H 3.875186 2.150573 3.409269 1.084202 2.155528 31 32 33 34 35 31 C 0.000000 32 H 9.801041 0.000000 33 H 8.399628 3.328942 0.000000 34 H 9.947823 2.561955 1.782523 0.000000 35 H 8.227299 3.061646 4.270110 4.699879 0.000000 36 H 9.963692 2.502273 4.748161 4.521657 1.777465 37 H 9.003275 2.488042 4.909278 4.831445 1.774747 38 H 8.741820 4.038728 2.568322 3.507204 3.450933 39 H 10.468001 4.301451 4.513823 4.670690 3.444671 40 H 13.943340 4.520776 6.127508 4.696194 6.453136 41 H 12.943785 5.786143 6.577152 6.217227 5.484373 42 H 12.001860 4.678403 3.636345 2.534593 6.707238 43 H 6.618871 5.166485 4.632378 5.207303 5.932831 44 H 11.474007 6.864977 4.778354 5.186518 7.124872 45 H 4.587331 6.825715 5.997490 7.007485 6.639656 46 H 4.600625 5.592874 4.469380 5.940877 3.822455 47 H 2.674412 8.950989 7.787417 9.076065 8.139437 48 H 2.673186 8.068166 6.702885 8.301884 6.074577 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964131 4.801384 0.000000 39 H 3.096289 4.633122 2.389498 0.000000 40 H 4.974706 6.200470 5.988232 4.955803 0.000000 41 H 4.460776 6.230386 4.724365 2.501723 4.297704 42 H 6.205027 6.991426 4.582134 5.346072 4.212816 43 H 6.842649 5.654771 6.600745 8.272179 9.365796 44 H 7.148667 8.296917 3.767894 4.598410 6.605089 45 H 7.950920 6.661151 7.482246 9.248847 11.196943 46 H 5.533716 4.945318 4.346735 5.923819 9.469194 47 H 9.689202 8.460565 8.859432 10.691151 13.301588 48 H 7.840832 7.199073 6.450515 8.003920 11.903150 41 42 43 44 45 41 H 0.000000 42 H 6.127689 0.000000 43 H 10.431288 7.513836 0.000000 44 H 5.502432 4.168940 9.341230 0.000000 45 H 11.600561 9.311152 2.266870 10.393093 0.000000 46 H 8.400482 8.023844 4.774199 7.656100 4.295454 47 H 13.147587 11.272110 4.702546 11.668175 2.461195 48 H 10.446481 10.257100 6.322327 9.331804 4.959527 46 47 48 46 H 0.000000 47 H 4.958925 0.000000 48 H 2.484512 4.302025 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): 0.2894086 0.0617342 0.0598185 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 3107.6301437883 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 : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1066 RedAO= T EigKep= 1.20D-06 NBF= 1066 NBsUse= 1059 1.00D-06 EigRej= 7.20D-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 3.33D-15 for 732. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 3438 3140. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1473. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 3373 2812. Error on total polarization charges = 0.02064 SCF Done: E(RM062X) = -1795.33203002 A.U. after 15 cycles NFock= 15 Conv=0.96D-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 0.11678793D+03 NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 46.8260, EpsInf= 2.0079) Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 732. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 3438 3140. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1473. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 3373 2812. 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 2.2981 0.6149 -1.2512 7.2247 0.7893 2 -0.7069 -0.0275 -0.1813 0.5334 0.0642 3 -1.0850 -0.1394 -0.0372 1.1980 0.1560 4 0.2224 -0.0048 0.2899 0.1336 0.0178 5 -0.0073 0.0417 0.0391 0.0033 0.0004 6 -0.1105 0.0790 -0.0810 0.0250 0.0035 7 0.5337 0.4001 -0.8546 1.1752 0.1678 8 1.0806 -0.0566 0.2438 1.2303 0.1773 9 0.3195 -0.0765 0.1601 0.1336 0.0195 10 -0.8954 0.0904 -0.9921 1.7941 0.2636 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 -0.3914 -0.1045 0.2130 0.2094 0.8520 2 0.1321 0.0053 0.0344 0.0187 0.0688 3 0.2206 0.0281 0.0098 0.0496 0.1691 4 -0.0465 0.0014 -0.0620 0.0060 0.0200 5 0.0018 -0.0094 -0.0085 0.0002 0.0005 6 0.0234 -0.0158 0.0175 0.0011 0.0035 7 -0.1186 -0.0903 0.1900 0.0583 0.1815 8 -0.2428 0.0148 -0.0544 0.0622 0.1917 9 -0.0737 0.0203 -0.0362 0.0072 0.0218 10 0.2055 -0.0194 0.2276 0.0944 0.2857 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 -0.1651 -1.8496 -1.2315 2 -0.1485 0.4253 0.3589 3 -0.3099 1.3940 0.8672 4 0.0882 -0.1255 0.0086 5 -1.0649 -0.1918 0.0983 6 0.0431 -0.2516 -0.3536 7 -0.1015 -2.4120 -0.9564 8 0.0791 0.4000 -0.3997 9 0.6871 0.5339 0.0383 10 -0.0353 -2.2938 -0.3053 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 -6.1463 0.3111 0.6710 -0.6060 1.4373 -0.3541 2 1.3197 -0.0694 0.1210 -0.0115 0.0367 -0.1022 3 0.6538 -0.1462 0.6950 0.2780 -1.1961 -0.3847 4 0.7503 -0.0990 0.1860 0.0901 0.5265 0.0438 5 -0.3448 -0.0213 0.0379 -0.0478 -0.0079 0.2180 6 0.2163 0.0644 -0.0394 -0.0647 0.1901 0.0125 7 -1.5209 0.2115 0.0438 -0.5716 1.7457 -0.1220 8 -2.3451 -0.0715 -0.1085 -0.0830 -0.1500 0.0606 9 -0.5036 -0.0083 -0.0568 0.1751 -0.2587 -0.0144 10 2.6298 -0.1182 0.2900 -0.4730 1.5859 -0.3278 <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 -103.4178 151.0183 -66.6050 -6.3348 90.25 2 27.3980 -39.8612 -7.1803 -6.5479 93.66 3 151.9224 -266.9063 39.9176 -25.0221 93.20 4 -12.4137 -1.9146 -2.6802 -5.6695 113.80 5 2.2898 -4.8669 -0.7609 -1.1127 93.91 6 -0.5595 -6.3799 2.8653 -1.3580 94.75 7 140.0811 -76.9243 95.2294 52.7954 85.61 8 56.2607 -27.3056 -1.3321 9.2077 86.60 9 13.5085 -72.0447 -74.4415 -44.3259 123.98 10 -163.3190 -58.4561 118.5341 -34.4137 92.59 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) 1 268.3817 804.3373 -1089.6152 -5.6321 2 -74.2156 8.2739 46.0203 -6.6405 3 -237.7875 137.4309 22.8173 -25.8464 4 -13.8698 -0.4253 -1.7664 -5.3538 5 -5.4735 5.6539 -2.7166 -0.8454 6 3.3664 14.0573 -20.2409 -0.9391 7 38.3077 682.5097 -577.9830 47.6115 8 -60.4802 16.0156 68.9150 8.1501 9 -155.2554 28.9006 -4.3406 -43.5651 10 -22.3363 146.5652 -214.1760 -29.9824 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.8994 -0.0642 -0.2664 1.2301 0.8201 2 -0.0934 -0.0001 -0.0062 0.0997 0.0665 3 -0.2394 -0.0039 -0.0004 0.2437 0.1624 4 -0.0103 -0.0000 -0.0180 0.0283 0.0189 5 -0.0000 -0.0004 -0.0003 0.0007 0.0005 6 -0.0026 -0.0013 -0.0014 0.0053 0.0035 7 -0.0633 -0.0361 -0.1624 0.2618 0.1745 8 -0.2624 -0.0008 -0.0133 0.2765 0.1844 9 -0.0236 -0.0016 -0.0058 0.0309 0.0206 10 -0.1840 -0.0018 -0.2258 0.4116 0.2744 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 4.4593 eV 278.03 nm f=0.7893 =0.000 113 -> 114 0.69097 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-DFT) = -1795.16815279 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 4.9163 eV 252.19 nm f=0.0642 =0.000 110 -> 114 0.44036 113 -> 115 0.47510 113 -> 119 -0.13079 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 5.3160 eV 233.23 nm f=0.1560 =0.000 106 -> 114 0.10849 110 -> 114 -0.32470 113 -> 115 0.43181 113 -> 119 0.20354 113 -> 120 0.17769 113 -> 122 0.21980 113 -> 123 0.10766 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 5.4368 eV 228.05 nm f=0.0178 =0.000 111 -> 119 0.17701 111 -> 120 0.11308 111 -> 122 -0.12487 111 -> 123 -0.11310 111 -> 124 -0.12315 112 -> 116 0.13944 112 -> 117 0.51956 113 -> 117 0.12726 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 5.4932 eV 225.71 nm f=0.0004 =0.000 105 -> 115 0.11340 107 -> 114 0.26900 107 -> 115 0.38060 107 -> 119 0.15168 107 -> 120 0.14138 107 -> 122 0.20093 107 -> 123 0.10861 108 -> 115 0.12658 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 5.6700 eV 218.67 nm f=0.0035 =0.000 113 -> 116 0.22448 113 -> 118 0.28241 113 -> 123 -0.17445 113 -> 124 0.14448 113 -> 125 0.25584 113 -> 127 0.12234 113 -> 131 -0.17160 113 -> 132 0.11798 113 -> 136 0.19956 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 5.8294 eV 212.69 nm f=0.1678 =0.000 106 -> 115 0.10500 107 -> 114 -0.11385 108 -> 114 0.30923 109 -> 114 0.14702 110 -> 114 0.28860 111 -> 114 -0.12883 112 -> 114 -0.18924 113 -> 115 -0.16017 113 -> 116 -0.15987 113 -> 119 0.24430 113 -> 120 0.12884 113 -> 122 0.12974 113 -> 123 0.11221 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 5.8824 eV 210.77 nm f=0.1773 =0.000 108 -> 114 0.27754 109 -> 114 0.15973 112 -> 114 -0.14966 113 -> 116 0.42880 113 -> 119 -0.17729 113 -> 131 0.14266 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 5.9609 eV 208.00 nm f=0.0195 =0.000 105 -> 114 0.13853 107 -> 114 0.45723 107 -> 115 -0.19086 107 -> 138 0.11542 108 -> 114 0.21424 109 -> 114 0.14971 112 -> 114 0.10920 113 -> 116 -0.11863 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 5.9963 eV 206.77 nm f=0.2636 =0.000 107 -> 114 0.21269 108 -> 114 -0.16312 109 -> 114 -0.10641 110 -> 114 0.25765 112 -> 114 0.17752 113 -> 115 -0.10131 113 -> 116 0.26106 113 -> 119 0.17522 113 -> 120 0.22509 113 -> 122 0.18998 113 -> 125 -0.10199 113 -> 131 0.13425 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.94398 -25.27692 -25.27010 -19.63572 -14.85497 Alpha occ. eigenvalues -- -14.79575 -14.76626 -14.76284 -14.75834 -10.65293 Alpha occ. eigenvalues -- -10.64899 -10.63577 -10.62385 -10.62267 -10.60512 Alpha occ. eigenvalues -- -10.60239 -10.59776 -10.59678 -10.59594 -10.58467 Alpha occ. eigenvalues -- -10.58189 -10.57498 -10.57405 -10.57338 -10.57254 Alpha occ. eigenvalues -- -10.56817 -10.56814 -10.56571 -10.56198 -10.56126 Alpha occ. eigenvalues -- -10.53300 -8.30873 -6.22927 -6.22721 -6.22533 Alpha occ. eigenvalues -- -1.39541 -1.39075 -1.22191 -1.17219 -1.09313 Alpha occ. eigenvalues -- -1.03485 -1.03184 -0.99567 -0.99289 -0.96668 Alpha occ. eigenvalues -- -0.93523 -0.90830 -0.90577 -0.87905 -0.87335 Alpha occ. eigenvalues -- -0.87078 -0.84916 -0.82792 -0.77208 -0.75159 Alpha occ. eigenvalues -- -0.74026 -0.73372 -0.73159 -0.72173 -0.69906 Alpha occ. eigenvalues -- -0.69327 -0.67573 -0.66814 -0.64647 -0.63737 Alpha occ. eigenvalues -- -0.63300 -0.62362 -0.61737 -0.60325 -0.59199 Alpha occ. eigenvalues -- -0.58585 -0.58303 -0.58137 -0.56324 -0.55509 Alpha occ. eigenvalues -- -0.55255 -0.54529 -0.53523 -0.53057 -0.51914 Alpha occ. eigenvalues -- -0.51786 -0.51452 -0.51054 -0.50785 -0.50055 Alpha occ. eigenvalues -- -0.49210 -0.48531 -0.48094 -0.47750 -0.47027 Alpha occ. eigenvalues -- -0.45884 -0.45841 -0.44799 -0.44215 -0.44031 Alpha occ. eigenvalues -- -0.43787 -0.43567 -0.42933 -0.42773 -0.41907 Alpha occ. eigenvalues -- -0.41162 -0.40620 -0.38365 -0.37587 -0.36541 Alpha occ. eigenvalues -- -0.35921 -0.35022 -0.34725 -0.34041 -0.33322 Alpha occ. eigenvalues -- -0.32704 -0.31414 -0.28530 Alpha virt. eigenvalues -- -0.04624 -0.01196 -0.00658 -0.00365 -0.00009 Alpha virt. eigenvalues -- 0.00322 0.00582 0.00744 0.01043 0.01223 Alpha virt. eigenvalues -- 0.01272 0.02055 0.02150 0.02504 0.02679 Alpha virt. eigenvalues -- 0.02809 0.03093 0.03445 0.03892 0.04397 Alpha virt. eigenvalues -- 0.04673 0.04891 0.04969 0.05143 0.05354 Alpha virt. eigenvalues -- 0.05615 0.05744 0.06093 0.06272 0.06635 Alpha virt. eigenvalues -- 0.07062 0.07149 0.07287 0.07762 0.07968 Alpha virt. eigenvalues -- 0.08603 0.08846 0.09142 0.09431 0.09831 Alpha virt. eigenvalues -- 0.10176 0.10234 0.10611 0.10748 0.11001 Alpha virt. eigenvalues -- 0.11446 0.11669 0.11918 0.12071 0.12121 Alpha virt. eigenvalues -- 0.12276 0.12414 0.12688 0.12750 0.13079 Alpha virt. eigenvalues -- 0.13173 0.13314 0.13355 0.13757 0.13802 Alpha virt. eigenvalues -- 0.14148 0.14376 0.14551 0.14624 0.14734 Alpha virt. eigenvalues -- 0.15123 0.15362 0.15629 0.15720 0.15789 Alpha virt. eigenvalues -- 0.15980 0.16165 0.16565 0.16818 0.17044 Alpha virt. eigenvalues -- 0.17212 0.17390 0.17637 0.17858 0.18015 Alpha virt. eigenvalues -- 0.18141 0.18485 0.18613 0.18946 0.19101 Alpha virt. eigenvalues -- 0.19338 0.19758 0.19802 0.20009 0.20181 Alpha virt. eigenvalues -- 0.20251 0.20485 0.20680 0.20975 0.21299 Alpha virt. eigenvalues -- 0.21663 0.22015 0.22164 0.22322 0.22846 Alpha virt. eigenvalues -- 0.22896 0.23024 0.23254 0.23591 0.23839 Alpha virt. eigenvalues -- 0.24063 0.24241 0.24562 0.24691 0.24845 Alpha virt. eigenvalues -- 0.25070 0.25228 0.25532 0.25622 0.25964 Alpha virt. eigenvalues -- 0.26113 0.26542 0.26637 0.26713 0.27099 Alpha virt. eigenvalues -- 0.27304 0.27610 0.27805 0.28098 0.28121 Alpha virt. eigenvalues -- 0.28492 0.28835 0.28975 0.29288 0.29368 Alpha virt. eigenvalues -- 0.29459 0.29622 0.29947 0.30014 0.30169 Alpha virt. eigenvalues -- 0.30523 0.30695 0.31179 0.31282 0.31580 Alpha virt. eigenvalues -- 0.31764 0.31970 0.32046 0.32518 0.32580 Alpha virt. eigenvalues -- 0.33011 0.33221 0.33493 0.33889 0.34056 Alpha virt. eigenvalues -- 0.34397 0.34919 0.35584 0.35666 0.35893 Alpha virt. eigenvalues -- 0.36025 0.36293 0.36584 0.36994 0.37174 Alpha virt. eigenvalues -- 0.37466 0.37547 0.37753 0.38528 0.38639 Alpha virt. eigenvalues -- 0.38864 0.39289 0.39630 0.39875 0.40090 Alpha virt. eigenvalues -- 0.40373 0.40709 0.41019 0.41583 0.41783 Alpha virt. eigenvalues -- 0.42187 0.42473 0.42689 0.42877 0.43251 Alpha virt. eigenvalues -- 0.43368 0.43671 0.44205 0.44698 0.44881 Alpha virt. eigenvalues -- 0.45449 0.45757 0.45783 0.46109 0.46645 Alpha virt. eigenvalues -- 0.47345 0.47424 0.47784 0.48211 0.48285 Alpha virt. eigenvalues -- 0.48794 0.49022 0.49168 0.49846 0.50056 Alpha virt. eigenvalues -- 0.50242 0.50364 0.50981 0.51082 0.51775 Alpha virt. eigenvalues -- 0.52234 0.52593 0.52801 0.53259 0.53468 Alpha virt. eigenvalues -- 0.54088 0.54281 0.54630 0.55154 0.55609 Alpha virt. eigenvalues -- 0.55887 0.56025 0.56654 0.56834 0.57216 Alpha virt. eigenvalues -- 0.57647 0.58173 0.58543 0.58865 0.59243 Alpha virt. eigenvalues -- 0.59613 0.59801 0.59877 0.60713 0.60834 Alpha virt. eigenvalues -- 0.61268 0.61696 0.61823 0.61980 0.62562 Alpha virt. eigenvalues -- 0.62892 0.63340 0.63466 0.63846 0.64057 Alpha virt. eigenvalues -- 0.64422 0.64775 0.64910 0.65134 0.65606 Alpha virt. eigenvalues -- 0.65946 0.66132 0.66510 0.66880 0.67089 Alpha virt. eigenvalues -- 0.67658 0.68170 0.68512 0.68592 0.69007 Alpha virt. eigenvalues -- 0.69161 0.69904 0.70366 0.70415 0.71086 Alpha virt. eigenvalues -- 0.71402 0.71544 0.71815 0.71929 0.72602 Alpha virt. eigenvalues -- 0.72801 0.72964 0.73265 0.73819 0.74054 Alpha virt. eigenvalues -- 0.74298 0.74559 0.74970 0.75275 0.75591 Alpha virt. eigenvalues -- 0.76035 0.76573 0.76632 0.76925 0.77248 Alpha virt. eigenvalues -- 0.77410 0.77714 0.78366 0.78538 0.78672 Alpha virt. eigenvalues -- 0.78904 0.79083 0.79425 0.79676 0.79924 Alpha virt. eigenvalues -- 0.80369 0.80552 0.81004 0.81351 0.81429 Alpha virt. eigenvalues -- 0.82334 0.82446 0.82812 0.83470 0.83747 Alpha virt. eigenvalues -- 0.84034 0.84448 0.84732 0.85321 0.85537 Alpha virt. eigenvalues -- 0.85845 0.86246 0.86422 0.86460 0.87065 Alpha virt. eigenvalues -- 0.87651 0.87782 0.88223 0.88603 0.88708 Alpha virt. eigenvalues -- 0.89266 0.89764 0.90207 0.90321 0.90994 Alpha virt. eigenvalues -- 0.91119 0.91557 0.91924 0.92260 0.92293 Alpha virt. eigenvalues -- 0.92452 0.92628 0.93183 0.93412 0.93639 Alpha virt. eigenvalues -- 0.93961 0.94327 0.94703 0.94856 0.95455 Alpha virt. eigenvalues -- 0.95838 0.96034 0.96434 0.96609 0.96729 Alpha virt. eigenvalues -- 0.96872 0.97533 0.98149 0.98471 0.98615 Alpha virt. eigenvalues -- 0.98780 0.99345 0.99912 1.00162 1.00228 Alpha virt. eigenvalues -- 1.00500 1.01058 1.01480 1.01808 1.02820 Alpha virt. eigenvalues -- 1.02847 1.03415 1.03615 1.03813 1.04192 Alpha virt. eigenvalues -- 1.04914 1.05406 1.05635 1.06419 1.06878 Alpha virt. eigenvalues -- 1.07145 1.07679 1.08162 1.08245 1.08682 Alpha virt. eigenvalues -- 1.09269 1.09546 1.10118 1.10592 1.10926 Alpha virt. eigenvalues -- 1.11883 1.12588 1.12709 1.13568 1.13839 Alpha virt. eigenvalues -- 1.13952 1.14475 1.15036 1.15615 1.15913 Alpha virt. eigenvalues -- 1.16312 1.16933 1.17995 1.18236 1.18676 Alpha virt. eigenvalues -- 1.18880 1.20096 1.20371 1.20954 1.21703 Alpha virt. eigenvalues -- 1.21757 1.22709 1.23016 1.23115 1.23385 Alpha virt. eigenvalues -- 1.23747 1.24582 1.24942 1.25202 1.25294 Alpha virt. eigenvalues -- 1.26086 1.26910 1.27560 1.27816 1.28565 Alpha virt. eigenvalues -- 1.28845 1.29774 1.30582 1.30951 1.31295 Alpha virt. eigenvalues -- 1.31413 1.32168 1.32435 1.32638 1.33517 Alpha virt. eigenvalues -- 1.33975 1.34326 1.35075 1.36087 1.36380 Alpha virt. eigenvalues -- 1.36987 1.37287 1.38210 1.38482 1.39151 Alpha virt. eigenvalues -- 1.39337 1.40628 1.40796 1.41339 1.42378 Alpha virt. eigenvalues -- 1.42596 1.43673 1.44840 1.45401 1.46055 Alpha virt. eigenvalues -- 1.46206 1.46881 1.47081 1.47199 1.47407 Alpha virt. eigenvalues -- 1.48319 1.48480 1.48657 1.49349 1.49836 Alpha virt. eigenvalues -- 1.50131 1.50709 1.51697 1.52942 1.53263 Alpha virt. eigenvalues -- 1.53755 1.54324 1.55456 1.55795 1.56301 Alpha virt. eigenvalues -- 1.56687 1.57403 1.57922 1.58716 1.59485 Alpha virt. eigenvalues -- 1.59743 1.60999 1.61911 1.62087 1.63153 Alpha virt. eigenvalues -- 1.63776 1.64265 1.64897 1.65205 1.66340 Alpha virt. eigenvalues -- 1.67228 1.67999 1.68417 1.69495 1.69592 Alpha virt. eigenvalues -- 1.70645 1.71216 1.72380 1.73833 1.74134 Alpha virt. eigenvalues -- 1.75454 1.75882 1.76654 1.76931 1.77790 Alpha virt. eigenvalues -- 1.78613 1.79509 1.79932 1.80489 1.81422 Alpha virt. eigenvalues -- 1.81802 1.82383 1.82749 1.83248 1.84036 Alpha virt. eigenvalues -- 1.86180 1.86805 1.87546 1.88641 1.89535 Alpha virt. eigenvalues -- 1.90624 1.91566 1.92351 1.92775 1.93922 Alpha virt. eigenvalues -- 1.94218 1.95204 1.95818 1.96828 1.98364 Alpha virt. eigenvalues -- 1.98823 1.99639 2.00167 2.01224 2.01382 Alpha virt. eigenvalues -- 2.02099 2.02383 2.03242 2.04085 2.05283 Alpha virt. eigenvalues -- 2.06074 2.06277 2.07248 2.07611 2.09284 Alpha virt. eigenvalues -- 2.10468 2.10730 2.11557 2.12753 2.14445 Alpha virt. eigenvalues -- 2.14754 2.15996 2.16554 2.17090 2.18140 Alpha virt. eigenvalues -- 2.19706 2.20268 2.20549 2.21157 2.22250 Alpha virt. eigenvalues -- 2.24890 2.26031 2.26996 2.28543 2.29366 Alpha virt. eigenvalues -- 2.30206 2.31507 2.31864 2.32216 2.33419 Alpha virt. eigenvalues -- 2.34597 2.34980 2.35991 2.37431 2.38464 Alpha virt. eigenvalues -- 2.40567 2.40777 2.42935 2.43180 2.44067 Alpha virt. eigenvalues -- 2.44891 2.46281 2.47880 2.48314 2.49364 Alpha virt. eigenvalues -- 2.50084 2.50877 2.51262 2.52210 2.54091 Alpha virt. eigenvalues -- 2.55006 2.55802 2.57208 2.58304 2.58690 Alpha virt. eigenvalues -- 2.58999 2.59785 2.61998 2.63511 2.64183 Alpha virt. eigenvalues -- 2.65868 2.66953 2.68357 2.69672 2.70893 Alpha virt. eigenvalues -- 2.71287 2.72363 2.72796 2.76674 2.77325 Alpha virt. eigenvalues -- 2.80928 2.81922 2.83277 2.84661 2.85679 Alpha virt. eigenvalues -- 2.86685 2.88168 2.90688 2.91294 2.92418 Alpha virt. eigenvalues -- 2.93092 2.94078 2.94367 2.94998 2.95749 Alpha virt. eigenvalues -- 2.95951 2.96566 2.97478 2.98356 2.99076 Alpha virt. eigenvalues -- 2.99494 2.99787 3.01286 3.02645 3.02904 Alpha virt. eigenvalues -- 3.04199 3.04957 3.05449 3.06168 3.07364 Alpha virt. eigenvalues -- 3.08603 3.10190 3.12091 3.12543 3.13078 Alpha virt. eigenvalues -- 3.14928 3.15054 3.15480 3.15837 3.17095 Alpha virt. eigenvalues -- 3.17456 3.18275 3.19164 3.20005 3.21570 Alpha virt. eigenvalues -- 3.22429 3.23089 3.23952 3.24350 3.24776 Alpha virt. eigenvalues -- 3.25365 3.26565 3.27484 3.28062 3.28526 Alpha virt. eigenvalues -- 3.29798 3.30782 3.32662 3.33164 3.34263 Alpha virt. eigenvalues -- 3.34532 3.34836 3.36150 3.36540 3.36925 Alpha virt. eigenvalues -- 3.38215 3.38456 3.38968 3.40058 3.40813 Alpha virt. eigenvalues -- 3.41136 3.41442 3.41944 3.42501 3.42964 Alpha virt. eigenvalues -- 3.43547 3.44507 3.45034 3.45500 3.45772 Alpha virt. eigenvalues -- 3.46304 3.46696 3.47413 3.47886 3.48421 Alpha virt. eigenvalues -- 3.49508 3.50228 3.50572 3.50819 3.51377 Alpha virt. eigenvalues -- 3.51514 3.51699 3.52865 3.53477 3.54599 Alpha virt. eigenvalues -- 3.54964 3.56215 3.57017 3.57518 3.58518 Alpha virt. eigenvalues -- 3.58875 3.59757 3.60171 3.60778 3.60902 Alpha virt. eigenvalues -- 3.61111 3.61530 3.61643 3.62536 3.63319 Alpha virt. eigenvalues -- 3.63555 3.64406 3.65411 3.65656 3.66145 Alpha virt. eigenvalues -- 3.66605 3.67044 3.67624 3.68086 3.68604 Alpha virt. eigenvalues -- 3.68949 3.69530 3.70307 3.70734 3.71098 Alpha virt. eigenvalues -- 3.71514 3.72275 3.73325 3.74089 3.74281 Alpha virt. eigenvalues -- 3.75752 3.76068 3.76419 3.77478 3.77711 Alpha virt. eigenvalues -- 3.78719 3.79055 3.79889 3.81259 3.82240 Alpha virt. eigenvalues -- 3.83332 3.83921 3.84792 3.85174 3.86507 Alpha virt. eigenvalues -- 3.86605 3.87611 3.88267 3.89206 3.90142 Alpha virt. eigenvalues -- 3.90663 3.91657 3.92782 3.93799 3.94212 Alpha virt. eigenvalues -- 3.95062 3.96364 3.98765 3.99295 4.00261 Alpha virt. eigenvalues -- 4.01342 4.01801 4.03229 4.04365 4.05030 Alpha virt. eigenvalues -- 4.05838 4.07721 4.07982 4.08921 4.09674 Alpha virt. eigenvalues -- 4.10200 4.12592 4.13592 4.13768 4.14158 Alpha virt. eigenvalues -- 4.14581 4.15209 4.16323 4.17094 4.17541 Alpha virt. eigenvalues -- 4.18695 4.20614 4.21988 4.22940 4.24848 Alpha virt. eigenvalues -- 4.26437 4.27558 4.29783 4.32578 4.35001 Alpha virt. eigenvalues -- 4.38567 4.39425 4.41591 4.42616 4.51606 Alpha virt. eigenvalues -- 4.53232 4.54494 4.56964 4.57608 4.58731 Alpha virt. eigenvalues -- 4.67606 4.68614 4.72026 4.80228 4.80352 Alpha virt. eigenvalues -- 4.81899 4.82060 4.82770 4.85678 4.89699 Alpha virt. eigenvalues -- 4.90145 4.94937 5.00240 5.01938 5.02521 Alpha virt. eigenvalues -- 5.04220 5.06179 5.07731 5.09566 5.10391 Alpha virt. eigenvalues -- 5.10719 5.12435 5.15113 5.16406 5.18343 Alpha virt. eigenvalues -- 5.20847 5.23390 5.26292 5.27725 5.28987 Alpha virt. eigenvalues -- 5.33188 5.34039 5.36939 5.43321 5.48876 Alpha virt. eigenvalues -- 5.50327 5.53909 5.59047 5.64582 5.70880 Alpha virt. eigenvalues -- 5.75374 5.78184 5.94313 6.01626 6.49043 Alpha virt. eigenvalues -- 6.60821 6.64035 6.76830 6.88869 6.99641 Alpha virt. eigenvalues -- 7.00063 7.06520 7.17559 7.23906 7.45942 Alpha virt. eigenvalues -- 8.14982 8.16505 8.17965 8.20147 8.20846 Alpha virt. eigenvalues -- 8.21916 8.24196 8.25582 8.26550 8.28650 Alpha virt. eigenvalues -- 8.29510 8.31248 8.31311 8.32114 8.33234 Alpha virt. eigenvalues -- 8.36208 8.38187 8.39904 8.40040 8.40603 Alpha virt. eigenvalues -- 8.42237 8.42836 8.43052 8.44100 8.44874 Alpha virt. eigenvalues -- 8.45252 8.45819 8.46981 8.48346 8.49162 Alpha virt. eigenvalues -- 8.50284 8.53439 8.56226 8.59899 8.61424 Alpha virt. eigenvalues -- 8.63025 8.63482 8.64898 8.66109 8.67915 Alpha virt. eigenvalues -- 8.69161 8.69743 8.70581 8.72574 8.73524 Alpha virt. eigenvalues -- 8.74182 8.74807 8.81632 8.82403 8.88430 Alpha virt. eigenvalues -- 8.88983 8.91089 9.09545 9.18451 9.18849 Alpha virt. eigenvalues -- 9.22343 9.27177 9.27885 9.51640 9.56529 Alpha virt. eigenvalues -- 9.75429 9.78123 17.55491 17.96558 18.05219 Alpha virt. eigenvalues -- 23.79653 23.82731 23.94871 24.02583 24.06303 Alpha virt. eigenvalues -- 24.08873 24.10031 24.10976 24.12175 24.14102 Alpha virt. eigenvalues -- 24.15226 24.15342 24.17067 24.19694 24.23245 Alpha virt. eigenvalues -- 24.24585 24.24976 24.27168 24.27665 24.32346 Alpha virt. eigenvalues -- 24.32619 24.36669 35.70593 35.72283 35.82905 Alpha virt. eigenvalues -- 35.86068 35.96241 50.27498 66.99142 67.05187 Alpha virt. eigenvalues -- 189.69625 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 19.084947 -0.000848 0.000022 -0.004181 -0.057381 -0.243458 2 F -0.000848 9.210420 -0.001078 -0.001558 -0.031114 -0.000459 3 F 0.000022 -0.001078 9.341298 0.000028 0.000266 -0.000002 4 O -0.004181 -0.001558 0.000028 8.248215 -0.004589 0.016343 5 N -0.057381 -0.031114 0.000266 -0.004589 6.907356 -0.007116 6 N -0.243458 -0.000459 -0.000002 0.016343 -0.007116 7.010167 7 N -0.015795 -0.004767 0.000048 0.000772 0.221192 0.002954 8 N -0.000236 0.002448 0.000189 -0.003643 0.042461 -0.000276 9 N 0.000053 -0.000000 0.000000 -0.000000 0.000000 0.000028 10 C -0.609557 -0.110366 0.000414 0.493921 -0.094796 -0.043160 11 C 0.387365 -0.089848 0.000797 -0.165342 -0.064349 -0.243553 12 C 0.904576 0.187760 0.002174 -0.022735 -1.190478 -0.009930 13 C -0.240314 -0.088478 0.006011 -0.131716 0.122072 0.043362 14 C -0.119363 0.017412 -0.000806 0.071096 -0.024893 0.036188 15 C -1.446600 0.031416 0.000032 -0.026177 -0.069306 0.233095 16 C -0.154404 0.219063 -0.013965 0.015151 0.256335 0.031856 17 C -0.067262 -0.039314 -0.070675 -0.167730 0.343914 0.013679 18 C 2.432164 0.003567 -0.000002 -0.039484 -0.034511 0.040831 19 C -0.033291 -0.002065 -0.155954 0.020447 0.093491 0.002760 20 C 0.013542 -0.003923 -0.140215 0.044676 -0.052030 -0.002669 21 C 0.011171 -0.038110 -0.002892 -0.027660 0.090856 0.003710 22 C -3.063943 -0.004969 -0.000001 0.015138 0.003209 0.253299 23 C -0.013231 0.017039 0.352881 0.006011 0.055420 0.000702 24 C 0.343652 0.000113 -0.000000 -0.011947 0.000757 -0.216847 25 C -0.003073 0.001795 -0.000062 0.020713 -0.136055 0.001316 26 C -0.328306 -0.000001 -0.000000 -0.000379 -0.001804 -0.017892 27 C 0.279472 0.000021 0.000000 0.003260 0.002654 0.068087 28 C 0.018164 0.000001 0.000000 -0.000423 0.000016 -0.010978 29 C -0.006865 -0.000004 -0.000000 0.005151 0.001149 0.041809 30 C -0.054704 0.000000 -0.000000 0.000694 0.000093 0.011406 31 C -0.013365 -0.000000 -0.000000 0.000091 0.000010 -0.002542 32 H -0.154412 0.029059 -0.000077 -0.007502 -0.042112 0.014747 33 H -0.043312 0.004824 -0.000025 0.013714 0.044586 -0.027709 34 H -0.107141 -0.059551 -0.000097 0.011071 0.141401 0.004499 35 H 0.014393 -0.000467 0.000053 -0.018570 -0.002169 -0.023019 36 H -0.017611 -0.000164 -0.000948 0.010106 0.009824 0.004930 37 H 0.005949 -0.000206 -0.000010 0.003187 -0.002214 0.011898 38 H 0.005878 -0.001152 0.000096 0.107717 0.000312 -0.010777 39 H -0.004174 -0.001007 -0.004283 0.013334 0.004856 0.005128 40 H 0.000898 -0.013279 -0.011903 -0.000119 -0.000817 -0.000004 41 H 0.000253 0.000396 -0.010416 0.000028 -0.003559 -0.000050 42 H 0.001323 0.006407 -0.000123 -0.000917 -0.058632 0.000110 43 H -0.254551 -0.000114 0.000000 -0.000309 -0.000207 0.011120 44 H -0.000088 -0.000087 -0.000076 0.001246 0.045217 -0.000014 45 H 0.031564 0.000003 -0.000000 0.000257 -0.000166 0.003094 46 H -0.011579 0.000000 0.000000 0.004382 -0.000531 0.003263 47 H -0.000667 -0.000000 0.000000 -0.000012 0.000006 -0.000150 48 H 0.001716 -0.000000 0.000000 -0.000137 -0.000007 0.000628 7 8 9 10 11 12 1 S -0.015795 -0.000236 0.000053 -0.609557 0.387365 0.904576 2 F -0.004767 0.002448 -0.000000 -0.110366 -0.089848 0.187760 3 F 0.000048 0.000189 0.000000 0.000414 0.000797 0.002174 4 O 0.000772 -0.003643 -0.000000 0.493921 -0.165342 -0.022735 5 N 0.221192 0.042461 0.000000 -0.094796 -0.064349 -1.190478 6 N 0.002954 -0.000276 0.000028 -0.043160 -0.243553 -0.009930 7 N 7.045337 -0.035385 -0.000000 -0.098842 -0.154708 -0.449133 8 N -0.035385 6.837521 0.000000 -0.000187 -0.003822 0.063933 9 N -0.000000 0.000000 6.997975 -0.000010 0.000020 0.000001 10 C -0.098842 -0.000187 -0.000010 15.508599 -1.488907 -3.967821 11 C -0.154708 -0.003822 0.000020 -1.488907 9.495951 0.622900 12 C -0.449133 0.063933 0.000001 -3.967821 0.622900 18.981904 13 C 0.197563 -0.001181 -0.000001 2.696234 -1.498015 -2.804308 14 C -0.006447 0.000337 -0.000000 0.169085 -0.466203 -0.188705 15 C -0.047296 0.001471 -0.000010 -2.148305 1.159802 0.706041 16 C 0.119458 0.021805 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-0.004951 0.003737 0.000380 -0.000485 -0.000432 34 H -0.002554 0.001106 -0.000520 -0.001829 0.000252 -0.027511 35 H -0.021770 0.010976 -0.005859 0.000091 0.000621 0.000030 36 H -0.006602 -0.000141 -0.003648 -0.000382 -0.001263 -0.000061 37 H 0.463102 -0.001337 0.000666 -0.000027 -0.000151 -0.000029 38 H -0.001337 0.484086 -0.028514 -0.000261 0.000038 0.000717 39 H 0.000666 -0.028514 0.595843 0.001286 0.008064 -0.000051 40 H -0.000027 -0.000261 0.001286 0.559580 0.001828 0.000012 41 H -0.000151 0.000038 0.008064 0.001828 0.527759 0.000013 42 H -0.000029 0.000717 -0.000051 0.000012 0.000013 0.535971 43 H -0.001075 -0.000357 0.000068 -0.000005 0.000001 -0.000107 44 H 0.000011 -0.003939 -0.000294 0.000014 0.000045 0.001903 45 H 0.000647 0.000128 -0.000017 -0.000000 0.000000 0.000014 46 H 0.001192 -0.007260 0.001144 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 -0.254551 -0.000088 0.031564 -0.011579 -0.000667 0.001716 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 -0.000309 0.001246 0.000257 0.004382 -0.000012 -0.000137 5 N -0.000207 0.045217 -0.000166 -0.000531 0.000006 -0.000007 6 N 0.011120 -0.000014 0.003094 0.003263 -0.000150 0.000628 7 N 0.000136 -0.080705 -0.000001 -0.001494 -0.000001 0.000005 8 N 0.000011 -0.024341 -0.000001 -0.000030 0.000000 0.000001 9 N -0.000027 -0.000000 -0.000057 -0.000599 -0.003191 -0.002521 10 C 0.023523 0.004904 -0.010885 0.027519 0.000504 -0.002148 11 C -0.000133 0.001168 -0.003661 0.000210 0.000242 -0.000070 12 C -0.027819 -0.002782 0.009055 -0.027559 -0.000371 0.001642 13 C 0.009078 0.000139 -0.001651 0.004819 0.000061 -0.000306 14 C -0.003753 0.000385 -0.000415 -0.002601 0.000020 0.000242 15 C 0.042587 0.000311 -0.020005 -0.061949 0.002326 0.007782 16 C 0.002769 0.002362 -0.000067 -0.000370 0.000004 -0.000013 17 C 0.000556 0.003916 -0.000313 0.002274 0.000009 -0.000138 18 C -0.199104 -0.000491 0.050837 0.025567 -0.004454 -0.004538 19 C 0.000106 0.003652 0.000023 -0.000134 -0.000000 0.000003 20 C -0.000065 -0.000313 -0.000011 -0.000292 0.000000 0.000010 21 C -0.001085 -0.027171 0.000105 -0.001031 -0.000003 0.000027 22 C 0.537994 0.000080 -0.038954 0.026767 0.011017 -0.003485 23 C 0.000089 -0.001883 -0.000007 0.000007 0.000000 -0.000003 24 C -0.051507 0.000028 -0.043080 -0.151416 0.056778 0.054591 25 C 0.000129 0.409592 -0.000003 0.000554 -0.000000 -0.000021 26 C 0.065562 -0.000035 0.348630 -0.003616 -0.011771 -0.012135 27 C -0.020712 -0.000066 -0.001000 0.357722 -0.015423 -0.031332 28 C -0.031527 0.000003 0.021826 -0.037680 0.269223 0.037417 29 C 0.011217 0.000064 -0.023982 0.124236 0.021159 0.282232 30 C 0.009618 0.000008 -0.014995 0.008583 0.033288 0.023316 31 C 0.002353 0.000001 0.020674 0.045173 -0.063501 -0.065799 32 H 0.008476 -0.000079 0.000257 0.000236 -0.000014 -0.000054 33 H -0.004664 -0.003114 -0.000347 -0.002535 0.000022 0.000024 34 H 0.007568 0.003460 -0.001430 0.000430 0.000057 -0.000030 35 H -0.000305 -0.000047 0.000033 -0.006644 0.000005 0.000400 36 H 0.000082 0.000017 -0.000089 -0.000084 0.000002 -0.000015 37 H -0.001075 0.000011 0.000647 0.001192 -0.000031 -0.000009 38 H -0.000357 -0.003939 0.000128 -0.007260 -0.000008 0.000396 39 H 0.000068 -0.000294 -0.000017 0.001144 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 0.001903 0.000014 -0.000032 -0.000000 0.000001 43 H 0.751416 0.000007 -0.043552 0.001376 0.002662 -0.000423 44 H 0.000007 0.560147 -0.000001 0.000091 0.000000 -0.000004 45 H -0.043552 -0.000001 0.593307 -0.004899 -0.007620 0.001691 46 H 0.001376 0.000091 -0.004899 0.614644 0.001360 -0.013612 47 H 0.002662 0.000000 -0.007620 0.001360 0.516798 -0.001621 48 H -0.000423 -0.000004 0.001691 -0.013612 -0.001621 0.518598 Mulliken charges: 1 1 S -0.467392 2 F -0.238812 3 F -0.290702 4 O -0.491618 5 N 0.491384 6 N -0.010402 7 N -0.205022 8 N -0.377783 9 N -0.321398 10 C -0.198438 11 C -0.322594 12 C -0.604001 13 C 0.062071 14 C -0.765762 15 C 0.856872 16 C 0.378461 17 C 0.000392 18 C -0.237859 19 C -0.036787 20 C -0.166296 21 C 0.125432 22 C 0.379622 23 C -0.563291 24 C 0.782814 25 C 0.095486 26 C -0.250973 27 C -0.071918 28 C -0.384934 29 C -0.561145 30 C 0.721144 31 C -0.668743 32 H 0.205999 33 H 0.297289 34 H 0.280112 35 H 0.211856 36 H 0.170099 37 H 0.194778 38 H 0.435205 39 H 0.173156 40 H 0.193641 41 H 0.193779 42 H 0.106051 43 H 0.152899 44 H 0.106761 45 H 0.135066 46 H 0.084445 47 H 0.193297 48 H 0.207759 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.467392 2 F -0.238812 3 F -0.290702 4 O -0.056413 5 N 0.491384 6 N -0.010402 7 N -0.205022 8 N -0.377783 9 N -0.321398 10 C -0.198438 11 C -0.116595 12 C -0.026600 13 C 0.062071 14 C -0.189029 15 C 0.856872 16 C 0.378461 17 C 0.173548 18 C -0.237859 19 C 0.156854 20 C 0.027482 21 C 0.231482 22 C 0.532521 23 C -0.563291 24 C 0.782814 25 C 0.202247 26 C -0.115908 27 C 0.012527 28 C -0.191637 29 C -0.353386 30 C 0.721144 31 C -0.668743 Electronic spatial extent (au): = 17408.2739 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.9695 Y= -3.5347 Z= 5.7622 Tot= 8.3900 Quadrupole moment (field-independent basis, Debye-Ang): XX= -265.1098 YY= -194.4492 ZZ= -168.2200 XY= -2.2433 XZ= 28.5743 YZ= -7.3969 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.8502 YY= 14.8105 ZZ= 41.0397 XY= -2.2433 XZ= 28.5743 YZ= -7.3969 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -615.4460 YYY= 11.9873 ZZZ= -30.9180 XYY= 12.9826 XXY= -140.2898 XXZ= 250.1732 XZZ= -31.5327 YZZ= 12.1645 YYZ= -35.6601 XYZ= 24.8756 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -27220.9655 YYYY= -2760.0277 ZZZZ= -2020.3771 XXXY= -394.7421 XXXZ= 1860.9523 YYYX= 500.1287 YYYZ= 11.4440 ZZZX= 118.1691 ZZZY= 104.2348 XXYY= -3985.8148 XXZZ= -3582.2293 YYZZ= -809.6081 XXYZ= 10.7365 YYXZ= 81.0064 ZZXY= 13.6423 N-N= 3.107630143788D+03 E-N=-1.042205465360D+04 KE= 1.789529260220D+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=dmso)\\Ravuconazole_Conformer3D_COMPOUND _CID_467825_M062X_opt_dmso_UV\\0,1\S,0,0.758161,-1.550202,2.61311\F,0, -3.555643,-0.925064,1.740155\F,0,-6.938562,-0.986904,-1.491884\O,0,-0. 783424,0.307289,-1.221394\N,0,-2.204367,2.004699,0.784789\N,0,1.569346 ,-1.03672,0.238607\N,0,-1.995112,2.742742,-0.324932\N,0,-3.830438,3.46 6171,0.764854\N,0,8.697233,0.779542,-1.731515\C,0,-1.506737,-0.179287, -0.116398\C,0,-0.86749,-1.537576,0.291262\C,0,-1.388229,0.834173,1.047 352\C,0,-2.976244,-0.397451,-0.489807\C,0,-0.783591,-2.491027,-0.90335 8\C,0,0.498884,-1.349166,0.899718\C,0,-3.934664,-0.764748,0.452944\C,0 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728,-0.391399,1.238452\H,0,5.291194,0.562079,-2.44993\\Version=ES64L-G 16RevA.03\HF=-1795.33203\RMSD=9.607e-09\PG=C01 [X(C22H17F2N5O1S1)]\\@ FROM AN ANONYMOUS WRITER, ON PERSPECTIVE: MAN, DESPITE HIS ARTISTIC PRETENSIONS, HIS SOPHISTICATION AND MANY ACCOMPLISHMENTS, OWES THE FACT OF HIS EXISTENCE TO A SIX-INCH LAYER OF TOPSOIL AND THE FACT THAT IT RAINS. Job cpu time: 2 days 3 hours 10 minutes 42.1 seconds. Elapsed time: 0 days 12 hours 48 minutes 27.0 seconds. File lengths (MBytes): RWF= 5039 Int= 0 D2E= 0 Chk= 387 Scr= 1 Normal termination of Gaussian 16 at Mon Jul 3 12:12:04 2023.