Entering Gaussian System, Link 0=g16 Input=Ravuconazole_Conformer3D_COMPOUND_CID_467825_M062X_opt_methanol_UV.com Output=Ravuconazole_Conformer3D_COMPOUND_CID_467825_M062X_opt_methanol_UV.log Initial command: /opt/g16/l1.exe "/tmp/Gau-69266.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= 69268. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision A.03, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 3-Sep-2025 ****************************************** %NProcShared=4 Will use up to 4 processors via shared memory. %mem=3000mb %chk=Ravuconazole_Conformer3D_COMPOUND_CID_467825_M062X_opt_methanol_UV.chk ---------------------------------------------------------------------- # M062X/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf=(cpcm, solvent=met hanol) ---------------------------------------------------------------------- 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=3,74=-55/1,2,3,8; 4//1; 5/5=2,38=5,53=3/2; 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_methanol_UV ------------------------------------------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 0.75781 -1.5507 2.61305 F -3.55546 -0.92429 1.74045 F -6.9388 -0.98671 -1.49114 O -0.7835 0.30681 -1.22187 N -2.20379 2.00465 0.78448 N 1.56921 -1.03696 0.23867 N -1.99467 2.74261 -0.32531 N -3.82973 3.46629 0.7648 N 8.69682 0.7804 -1.73115 C -1.50666 -0.1795 -0.11671 C -0.86757 -1.53787 0.29095 C -1.38774 0.83406 1.04691 C -2.97628 -0.39751 -0.48979 C -0.78345 -2.49113 -0.9038 C 0.49872 -1.34954 0.8996 C -3.93463 -0.76433 0.4532 C -3.42033 -0.23759 -1.80304 C 2.6691 -0.93266 1.06665 C -5.27006 -0.96843 0.15299 C -4.7521 -0.43337 -2.15806 C -3.30662 2.43858 1.41292 C 2.41619 -1.17374 2.38967 C -5.65186 -0.79552 -1.16883 C 3.97388 -0.57416 0.47947 C -2.9935 3.60802 -0.29259 C 5.15807 -0.6664 1.22313 C 4.03425 -0.132 -0.84841 C 6.37532 -0.31686 0.66058 C 5.24706 0.21854 -1.42233 C 6.42096 0.12779 -0.66639 C 7.68162 0.48927 -1.2561 H -1.5195 -1.96944 1.05761 H -0.34341 1.14427 1.13174 H -1.71879 0.40736 1.99357 H -0.12509 -2.07324 -1.6661 H -1.7735 -2.65097 -1.3368 H -0.38353 -3.45538 -0.58321 H -1.02649 1.24169 -1.34172 H -2.69511 0.03926 -2.55914 H -5.9803 -1.2489 0.92052 H -5.0937 -0.31023 -3.17859 H -3.67468 1.98552 2.32299 H 3.09548 -1.14339 3.22864 H -3.11506 4.3648 -1.05417 H 5.13534 -1.02496 2.24639 H 3.11739 -0.06482 -1.42191 H 7.28953 -0.39143 1.23844 H 5.29073 0.56291 -2.44946 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757814 -1.550698 2.613053 2 9 0 -3.555459 -0.924288 1.740453 3 9 0 -6.938798 -0.986712 -1.491137 4 8 0 -0.783504 0.306813 -1.221867 5 7 0 -2.203786 2.004650 0.784483 6 7 0 1.569205 -1.036957 0.238669 7 7 0 -1.994667 2.742606 -0.325310 8 7 0 -3.829733 3.466288 0.764798 9 7 0 8.696819 0.780401 -1.731149 10 6 0 -1.506664 -0.179497 -0.116714 11 6 0 -0.867566 -1.537868 0.290951 12 6 0 -1.387739 0.834063 1.046906 13 6 0 -2.976276 -0.397513 -0.489788 14 6 0 -0.783453 -2.491129 -0.903803 15 6 0 0.498721 -1.349541 0.899595 16 6 0 -3.934628 -0.764333 0.453198 17 6 0 -3.420326 -0.237589 -1.803041 18 6 0 2.669099 -0.932660 1.066651 19 6 0 -5.270063 -0.968429 0.152989 20 6 0 -4.752098 -0.433367 -2.158061 21 6 0 -3.306616 2.438579 1.412923 22 6 0 2.416192 -1.173736 2.389665 23 6 0 -5.651863 -0.795518 -1.168833 24 6 0 3.973884 -0.574163 0.479467 25 6 0 -2.993499 3.608020 -0.292593 26 6 0 5.158066 -0.666395 1.223127 27 6 0 4.034254 -0.131997 -0.848405 28 6 0 6.375319 -0.316863 0.660575 29 6 0 5.247063 0.218544 -1.422329 30 6 0 6.420958 0.127785 -0.666390 31 6 0 7.681617 0.489269 -1.256098 32 1 0 -1.519497 -1.969441 1.057609 33 1 0 -0.343407 1.144274 1.131736 34 1 0 -1.718788 0.407359 1.993566 35 1 0 -0.125090 -2.073239 -1.666095 36 1 0 -1.773497 -2.650972 -1.336799 37 1 0 -0.383532 -3.455382 -0.583211 38 1 0 -1.026488 1.241693 -1.341720 39 1 0 -2.695110 0.039263 -2.559140 40 1 0 -5.980299 -1.248896 0.920516 41 1 0 -5.093700 -0.310234 -3.178588 42 1 0 -3.674677 1.985518 2.322993 43 1 0 3.095484 -1.143388 3.228637 44 1 0 -3.115057 4.364801 -1.054167 45 1 0 5.135337 -1.024956 2.246391 46 1 0 3.117387 -0.064819 -1.421909 47 1 0 7.289532 -0.391434 1.238437 48 1 0 5.290727 0.562905 -2.449464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445013 0.000000 3 F 8.740726 4.679108 0.000000 4 O 4.531293 4.239656 6.295503 0.000000 5 N 4.975464 3.364458 6.045414 2.987523 0.000000 6 N 2.561247 5.341370 8.682216 3.078006 4.876961 7 N 5.885795 4.488826 6.301698 2.864231 1.349055 8 N 7.044983 4.506028 5.880879 4.817534 2.186430 9 N 9.345262 12.848202 15.736989 9.505797 11.253905 10 C 3.802589 2.863799 5.661158 1.407416 2.463460 11 C 2.834463 3.114852 6.351336 2.387160 3.818179 12 C 3.569776 2.876076 6.369548 2.406330 1.450887 13 C 4.990079 2.363667 4.129338 2.416664 2.826817 14 C 3.953251 4.138973 6.363686 2.815962 5.007962 15 C 1.744572 4.162242 7.820737 2.981310 4.308990 16 C 5.225166 1.351436 3.585377 3.725960 3.282199 17 C 6.219566 3.611948 3.610833 2.754445 3.633578 18 C 2.535023 6.260927 9.942680 4.323665 5.696702 19 C 6.536532 2.337062 2.342682 4.862683 4.317411 20 C 7.373675 4.107476 2.352155 4.144160 4.593080 21 C 5.820158 3.387931 5.775719 4.225238 1.341441 22 C 1.715290 6.012014 10.129731 5.047102 5.832919 23 C 7.480436 3.588236 1.340387 4.991880 4.852383 24 C 3.981070 7.642230 11.096851 5.128684 6.701262 25 C 7.009101 4.999089 6.173609 4.079901 2.086752 26 C 4.698521 8.732677 12.401772 6.498260 7.843708 27 C 4.972873 8.058142 11.025040 4.852094 6.792991 28 C 6.073786 10.007770 13.503491 7.428412 8.888522 29 C 6.290301 9.423038 12.245513 6.034543 7.973415 30 C 6.755979 10.316426 13.431507 7.228062 8.945047 31 C 8.189679 11.715346 14.696608 8.467156 10.206936 32 H 2.789426 2.388255 6.068829 3.304395 4.041813 33 H 3.266475 3.868690 7.410786 2.536626 2.078904 34 H 3.217345 2.282698 6.429237 3.350205 2.061175 35 H 4.400418 4.969114 6.902012 2.509083 5.191868 36 H 4.818658 3.953012 5.428988 3.121184 5.134180 37 H 3.891863 4.676213 7.063298 3.836922 5.915730 38 H 5.159594 4.537285 6.320089 0.973348 2.547327 39 H 6.418897 4.489447 4.494679 2.348216 3.909471 40 H 6.953987 2.580216 2.608358 5.832385 4.986594 41 H 8.325988 5.190396 2.590270 4.773604 5.423672 42 H 5.677670 2.969939 5.834057 4.872675 2.128591 43 H 2.451438 6.818925 11.089979 6.079195 6.630708 44 H 7.964971 5.998193 6.591709 4.683111 3.127517 45 H 4.424201 8.706092 12.639435 6.988212 8.073315 46 H 4.904726 7.434117 10.098591 3.923656 6.120927 47 H 6.774718 10.869673 14.500011 8.468445 9.801550 48 H 7.116438 9.900614 12.364505 6.202327 8.288834 6 7 8 9 10 6 N 0.000000 7 N 5.225357 0.000000 8 N 7.050146 2.253779 0.000000 9 N 7.614844 10.960589 13.052136 0.000000 10 C 3.212866 2.969907 4.411968 10.374915 0.000000 11 C 2.488272 4.469071 5.834427 10.046926 1.555573 12 C 3.591306 2.427730 3.601601 10.460343 1.547727 13 C 4.647681 3.294079 4.151064 11.797864 1.531821 14 C 2.992467 5.403117 6.896004 10.062950 2.546799 15 C 1.296329 4.946013 6.476565 8.869401 2.534454 16 C 5.514755 4.082664 4.243377 12.911662 2.561609 17 C 5.450045 3.619082 4.525496 12.160044 2.551309 18 C 1.380652 6.098840 7.853450 6.862629 4.405066 19 C 6.840148 4.972803 4.702720 14.201485 3.854650 20 C 6.787305 4.587941 4.959957 13.510324 3.842446 21 C 6.101791 2.198885 1.322839 12.518674 3.526179 22 C 2.315789 6.493420 7.948685 7.761832 4.760173 23 C 7.360922 5.157997 5.022159 14.445913 4.320777 24 C 2.460618 6.875480 8.792218 5.387744 5.526988 25 C 6.532711 1.321997 1.355526 12.113150 4.072701 26 C 3.739839 8.073446 9.903013 4.831536 6.815487 27 C 2.842033 6.699616 8.797293 4.832310 5.589222 28 C 4.878040 8.965990 10.884217 3.509087 7.921408 29 C 4.226327 7.747064 9.885322 3.508827 6.890275 30 C 5.071022 8.819091 10.875227 2.595990 7.952594 31 C 6.474973 9.978696 12.060590 1.158044 9.282777 32 H 3.328704 4.933725 5.913550 10.941294 2.140817 33 H 3.035362 2.721086 4.204862 9.489689 2.159668 34 H 3.997075 3.302525 3.914461 11.067860 2.200609 35 H 2.751843 5.337170 7.093658 9.272193 2.809909 36 H 4.032468 5.492059 6.787171 11.025305 2.769115 37 H 3.215190 6.409159 7.848754 10.085256 3.494348 38 H 3.798355 2.055043 4.152641 9.742030 1.936747 39 H 5.212520 3.576126 4.907182 11.445999 2.725015 40 H 7.583195 5.776628 5.184799 15.052148 4.715174 41 H 7.523302 5.202406 5.604465 13.909097 4.717944 42 H 6.401411 3.226318 2.155155 13.074490 3.916598 43 H 3.358685 7.324010 8.676304 7.724985 5.770635 44 H 7.265860 2.101909 2.150981 12.362307 4.910844 45 H 4.092480 8.464344 10.136018 5.635982 7.100369 46 H 2.469704 5.934413 8.094003 5.651556 4.806093 47 H 5.842806 9.922896 11.778982 3.488853 8.902495 48 H 4.861619 7.895574 10.096727 3.487799 7.224777 11 12 13 14 15 11 C 0.000000 12 C 2.543247 0.000000 13 C 2.521234 2.530150 0.000000 14 C 1.530758 3.902221 3.059920 0.000000 15 C 1.507533 2.889387 3.861651 2.489867 0.000000 16 C 3.167262 3.064964 1.393635 3.840987 4.494032 17 C 3.548537 3.660880 1.395489 3.583318 4.888723 18 C 3.670965 4.424888 5.880403 4.269851 2.216357 19 C 4.441314 4.372700 2.449605 4.854389 5.829368 20 C 4.723047 4.816337 2.436794 4.643026 6.144895 21 C 4.797908 2.527950 3.431159 6.002965 5.393881 22 C 3.914110 4.506013 6.162182 4.777048 2.434730 23 C 5.056832 5.074228 2.788956 5.162049 6.512681 24 C 4.940031 5.572440 7.019643 5.312292 3.585314 25 C 5.598239 3.473839 4.010421 6.515942 6.180156 26 C 6.159274 6.717886 8.317085 6.569257 4.720260 27 C 5.225174 5.824387 7.024716 5.364594 4.127700 28 C 7.354377 7.857414 9.422429 7.643476 5.971429 29 C 6.588551 7.106095 8.298944 6.631615 5.513345 30 C 7.537472 8.025582 9.413561 7.669329 6.301404 31 C 8.921389 9.363543 10.722140 8.981330 7.721543 32 H 1.095004 2.806619 2.643407 2.158948 2.117179 33 H 2.859291 1.092729 3.455206 4.189656 2.642382 34 H 2.721651 1.089878 2.897610 4.203669 3.033285 35 H 2.160537 4.172177 3.510131 1.090487 2.737817 36 H 2.170088 4.239850 2.691130 1.092347 3.443567 37 H 2.162246 4.697345 4.010189 1.092016 2.722435 38 H 3.227511 2.449939 2.685974 3.766271 3.750233 39 H 3.735007 3.917205 2.133552 3.577353 4.908379 40 H 5.159447 5.044433 3.426071 5.646104 6.479835 41 H 5.604016 5.735709 3.423558 5.339399 6.999065 42 H 4.941995 2.860827 3.752111 6.229908 5.528646 43 H 4.948877 5.363725 7.158860 5.825772 3.494297 44 H 6.457713 4.456932 4.797647 7.243118 7.037775 45 H 6.334167 6.888050 8.583625 6.863342 4.839155 46 H 4.580787 5.215285 6.173513 4.622982 3.727909 47 H 8.291579 8.765475 10.410265 8.612259 6.866433 48 H 7.060290 7.543211 8.550209 6.972220 6.151176 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634295 6.767522 0.000000 19 C 1.383896 2.789571 7.991643 0.000000 20 C 2.756169 1.392115 8.106925 2.428071 0.000000 21 C 3.402075 4.185359 6.869813 4.129196 4.805145 22 C 6.652100 7.247075 1.368373 8.007708 8.521405 23 C 2.362383 2.386056 8.617111 1.386681 1.385389 24 C 7.910842 7.745803 1.475049 9.258109 9.116970 25 C 4.534247 4.153594 7.384466 5.130806 4.785964 26 C 9.125758 9.106612 2.508055 10.487244 10.473685 27 C 8.099204 7.516199 2.484381 9.395356 8.888532 28 C 10.321736 10.101007 3.778911 11.674635 11.479446 29 C 9.422691 8.687729 3.763800 10.700489 10.047363 30 C 10.454067 9.913443 4.266664 11.770855 11.286149 31 C 11.808063 11.139148 5.704593 13.109402 12.500483 32 H 2.765946 3.846528 4.315013 3.985863 4.811420 33 H 4.123113 4.471006 3.659656 5.449165 5.722611 34 H 2.942030 4.210156 4.680638 4.229902 5.209971 35 H 4.551617 3.774513 4.071402 5.567802 4.933600 36 H 3.381417 2.958690 5.335338 4.156488 3.803197 37 H 4.574513 4.589585 4.290073 5.532189 5.540496 38 H 3.962720 2.851588 4.917868 5.012656 4.165622 39 H 3.355049 1.083638 6.547193 3.873173 2.148358 40 H 2.153592 3.872204 8.656411 1.082679 3.413386 41 H 3.839209 2.167392 8.869640 3.400548 1.083203 42 H 3.335474 4.693725 7.094903 3.997496 5.204967 43 H 7.567643 8.282152 2.213683 8.914740 9.544904 44 H 5.408499 4.672900 8.125111 5.877467 5.188536 45 H 9.249202 9.498274 2.735441 10.614041 10.840228 46 H 7.330502 6.551092 2.673395 8.581732 7.912430 47 H 11.257772 11.134420 4.655195 12.619610 12.511547 48 H 9.761874 8.771607 4.633866 10.983990 10.096326 21 22 23 24 25 21 C 0.000000 22 C 6.837644 0.000000 23 C 4.756578 8.826068 0.000000 24 C 7.934333 2.536681 9.768362 0.000000 25 C 2.091511 7.702237 5.217839 8.162791 0.000000 26 C 9.018189 3.022595 11.072159 1.401365 9.328239 27 C 8.099990 3.766755 9.714103 1.400857 7.980349 28 C 10.094471 4.404392 12.174931 2.421961 10.202352 29 C 9.280767 4.948088 10.948935 2.422023 8.981743 30 C 10.212199 5.203036 12.118496 2.791754 10.044091 31 C 11.474526 6.616787 13.395521 4.229699 11.163022 32 H 4.769768 4.230504 4.838552 5.697217 5.924846 33 H 3.245751 3.817190 6.102058 4.692279 3.888669 34 H 2.642763 4.444639 5.188136 5.971800 4.134688 35 H 6.321310 4.869950 5.694301 4.863358 6.510836 36 H 5.984560 5.798470 4.302632 6.375292 6.461714 37 H 6.875154 4.677858 5.930695 5.330833 7.535784 38 H 3.770886 5.622239 5.057095 5.622969 3.251046 39 H 4.680592 7.217163 3.372269 7.354244 4.238195 40 H 4.581323 8.524383 2.163054 9.986769 5.829429 41 H 5.641951 9.388799 2.141533 9.781212 5.300238 42 H 1.081185 6.861779 4.882241 8.273514 3.152429 43 H 7.557393 1.079923 9.796675 2.941690 8.488266 44 H 3.135851 8.551613 5.751298 8.774878 1.080504 45 H 9.162822 2.726979 11.317247 2.161992 9.694786 46 H 7.454602 4.031063 8.803279 2.146683 7.218589 47 H 10.968946 5.068211 13.169584 3.406310 11.139139 48 H 9.609916 5.890335 11.100703 3.406705 9.085880 26 27 28 29 30 26 C 0.000000 27 C 2.416564 0.000000 28 C 1.385764 2.791376 0.000000 29 C 2.790963 1.386785 2.428603 0.000000 30 C 2.407466 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722290 2.455585 2.455194 1.437946 32 H 6.805525 6.152499 8.075690 7.531514 8.391743 33 H 5.792502 4.971292 6.891893 6.215592 7.072704 34 H 7.002688 6.439348 8.235043 7.760610 8.567905 35 H 6.183733 4.662315 7.124154 5.845658 6.978156 36 H 7.651035 6.349310 8.708661 7.584834 8.678711 37 H 6.461471 5.534623 7.555089 6.775356 7.690714 38 H 6.961893 5.267019 7.824642 6.356947 7.560510 39 H 8.745048 6.945523 9.631515 8.025123 9.310909 40 H 11.157690 10.230729 12.393448 11.562697 12.577945 41 H 11.162466 9.422370 12.094528 10.502163 11.793657 42 H 9.287610 8.600538 10.443515 9.836009 10.691559 43 H 2.916134 4.304239 4.246811 5.302418 5.276921 44 H 9.947038 8.448442 10.720334 9.340880 10.442139 45 H 1.084505 3.404045 2.133955 3.875343 3.386137 46 H 3.394478 1.083543 3.874840 2.148445 3.394332 47 H 2.149182 3.875442 1.084099 3.409315 2.156936 48 H 3.875139 2.150582 3.409204 1.084204 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800969 0.000000 33 H 8.398321 3.329250 0.000000 34 H 9.946589 2.562208 1.782545 0.000000 35 H 8.226738 3.061651 4.269416 4.699613 0.000000 36 H 9.963273 2.502437 4.747917 4.521915 1.777486 37 H 9.003315 2.488117 4.909123 4.831507 1.774753 38 H 8.740971 4.038715 2.567893 3.507068 3.450581 39 H 10.467898 4.300910 4.513770 4.670742 3.444590 40 H 13.942984 4.520701 6.127514 4.696285 6.453958 41 H 12.943875 5.785608 6.577216 6.217407 5.484789 42 H 12.000586 4.678429 3.636502 2.534681 6.707153 43 H 6.618990 5.166602 4.632101 5.206480 5.932548 44 H 11.472955 6.864986 4.778285 5.186482 7.124796 45 H 4.587357 6.825838 5.997053 7.006745 6.639167 46 H 4.600728 5.592521 4.467673 5.939445 3.821915 47 H 2.674336 8.951078 7.786626 9.075137 8.138882 48 H 2.673182 8.067930 6.701227 8.300483 6.074043 36 37 38 39 40 36 H 0.000000 37 H 1.773971 0.000000 38 H 3.963696 4.801171 0.000000 39 H 3.095295 4.632519 2.390031 0.000000 40 H 4.975788 6.201095 5.988405 4.955787 0.000000 41 H 4.460380 6.230058 4.724910 2.501819 4.297650 42 H 6.205288 6.991498 4.582172 5.346277 4.212395 43 H 6.842733 5.655003 6.600563 8.272122 9.365276 44 H 7.148478 8.296884 3.768104 4.599084 6.604739 45 H 7.950797 6.661196 7.482000 9.248870 11.196672 46 H 5.533189 4.945277 4.345699 5.923618 9.468732 47 H 9.688955 8.460620 8.858922 10.691126 13.301306 48 H 7.840299 7.199080 6.449423 8.003738 11.902748 41 42 43 44 45 41 H 0.000000 42 H 6.127928 0.000000 43 H 10.431175 7.513010 0.000000 44 H 5.503103 4.168857 9.340952 0.000000 45 H 11.600622 9.310487 2.267120 10.392890 0.000000 46 H 8.400482 8.022488 4.774031 7.655072 4.295394 47 H 13.147667 11.271204 4.702804 11.667617 2.461276 48 H 10.446546 10.255664 6.322291 9.330513 4.959486 46 47 48 46 H 0.000000 47 H 4.958922 0.000000 48 H 2.484615 4.301930 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): 0.2894081 0.0617402 0.0598221 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 3107.6729980227 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1066 RedAO= T EigKep= 1.20D-06 NBF= 1066 NBsUse= 1059 1.00D-06 EigRej= 7.19D-07 NBFU= 1059 ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3141. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 1473 493. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3141. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2135 1083. Error on total polarization charges = 0.02044 SCF Done: E(RM062X) = -1795.33179382 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 0.11714245D+03 NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 32.6130, EpsInf= 1.7657) Inv3: Mode=1 IEnd= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3141. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 1473 493. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3141. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2135 1083. 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 2.2644 0.5985 -1.2162 6.9650 0.7638 2 -0.7036 -0.0292 -0.1679 0.5240 0.0631 3 -1.0777 -0.1320 -0.0414 1.1807 0.1539 4 0.2144 -0.0035 0.2790 0.1238 0.0165 5 -0.0048 0.0406 0.0371 0.0030 0.0004 6 -0.1052 0.0752 -0.0710 0.0218 0.0030 7 0.5793 0.3869 -0.7972 1.1208 0.1603 8 1.0198 -0.0565 0.2102 1.0874 0.1568 9 0.2876 -0.0735 0.1260 0.1040 0.0152 10 -0.8956 0.1047 -0.9930 1.7991 0.2648 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 -0.3871 -0.1020 0.2078 0.2034 0.8245 2 0.1315 0.0056 0.0319 0.0183 0.0676 3 0.2194 0.0266 0.0107 0.0489 0.1669 4 -0.0448 0.0011 -0.0598 0.0056 0.0186 5 0.0013 -0.0092 -0.0081 0.0002 0.0005 6 0.0222 -0.0150 0.0154 0.0010 0.0031 7 -0.1289 -0.0874 0.1775 0.0558 0.1733 8 -0.2293 0.0148 -0.0469 0.0550 0.1695 9 -0.0665 0.0197 -0.0284 0.0056 0.0171 10 0.2059 -0.0230 0.2282 0.0950 0.2869 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 -0.1612 -1.8256 -1.2166 2 -0.1459 0.4392 0.3629 3 -0.3097 1.3577 0.8568 4 0.0864 -0.1173 0.0098 5 -1.0623 -0.1950 0.0975 6 0.0435 -0.2288 -0.3480 7 -0.0904 -2.3149 -0.9484 8 0.0681 0.3366 -0.3948 9 0.6876 0.4628 0.0287 10 -0.0560 -2.3602 -0.3219 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 -6.0460 0.3104 0.6605 -0.5990 1.4177 -0.3461 2 1.3177 -0.0699 0.1145 -0.0060 0.0229 -0.0982 3 0.6625 -0.1441 0.6813 0.2695 -1.1614 -0.3795 4 0.7299 -0.0969 0.1811 0.0884 0.5126 0.0424 5 -0.3361 -0.0203 0.0370 -0.0470 -0.0040 0.2138 6 0.2048 0.0621 -0.0413 -0.0585 0.1730 0.0155 7 -1.6177 0.2137 0.0285 -0.5498 1.6704 -0.1058 8 -2.1758 -0.0762 -0.0956 -0.0950 -0.1029 0.0498 9 -0.4152 -0.0137 -0.0467 0.1538 -0.2022 -0.0247 10 2.5795 -0.1048 0.2843 -0.4802 1.6009 -0.3233 <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 -99.5883 146.2414 -64.4401 -5.9290 90.24 2 26.7985 -39.7696 -7.2049 -6.7253 93.71 3 142.8441 -262.0583 37.1554 -27.3529 93.60 4 -11.6069 -1.8952 -2.7311 -5.4111 114.86 5 2.3684 -3.9940 0.2918 -0.4446 91.63 6 -0.3629 -5.3242 2.4769 -1.0701 94.19 7 135.9405 -74.9074 89.5673 50.2001 85.57 8 48.1643 -21.1932 -1.2022 8.5896 86.32 9 12.7549 -65.3472 -68.1099 -40.2341 127.01 10 -147.5111 -67.2604 116.0830 -32.8962 92.40 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) 1 258.0592 772.6213 -1046.3510 -5.2235 2 -72.5706 9.0606 43.0857 -6.8081 3 -236.0146 126.7690 25.0764 -28.0564 4 -13.1050 -0.2872 -1.9297 -5.1073 5 -3.6375 5.5963 -2.5550 -0.1988 6 3.2336 12.1632 -17.4746 -0.6926 7 37.0141 633.3191 -534.6852 45.2160 8 -49.0897 13.4421 58.6718 7.6747 9 -139.8482 24.0485 -2.5563 -39.4520 10 -35.4748 174.7215 -226.0618 -28.9384 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.8766 -0.0611 -0.2527 1.1904 0.7936 2 -0.0925 -0.0002 -0.0053 0.0980 0.0653 3 -0.2364 -0.0035 -0.0004 0.2404 0.1603 4 -0.0096 -0.0000 -0.0167 0.0263 0.0175 5 -0.0000 -0.0004 -0.0003 0.0007 0.0005 6 -0.0023 -0.0011 -0.0011 0.0046 0.0030 7 -0.0747 -0.0338 -0.1415 0.2500 0.1666 8 -0.2338 -0.0008 -0.0099 0.2445 0.1630 9 -0.0191 -0.0014 -0.0036 0.0241 0.0161 10 -0.1844 -0.0024 -0.2266 0.4134 0.2756 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 4.4763 eV 276.98 nm f=0.7638 =0.000 113 -> 114 0.69069 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-DFT) = -1795.16729286 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 4.9183 eV 252.09 nm f=0.0631 =0.000 110 -> 114 0.43993 113 -> 115 0.47446 113 -> 119 -0.13186 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 5.3216 eV 232.98 nm f=0.1539 =0.000 106 -> 114 0.10867 110 -> 114 -0.32142 113 -> 115 0.43184 113 -> 119 0.20352 113 -> 120 0.18004 113 -> 122 0.22219 113 -> 123 0.10284 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 5.4381 eV 227.99 nm f=0.0165 =0.000 111 -> 119 0.17657 111 -> 120 0.11475 111 -> 122 -0.12719 111 -> 123 -0.10551 111 -> 124 -0.12791 112 -> 116 0.14019 112 -> 117 0.51863 113 -> 117 0.12695 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 5.4925 eV 225.73 nm f=0.0004 =0.000 105 -> 115 0.11360 107 -> 114 0.27019 107 -> 115 0.38023 107 -> 119 0.14996 107 -> 120 0.14178 107 -> 122 0.20192 107 -> 123 0.10333 108 -> 115 0.12660 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 5.6686 eV 218.72 nm f=0.0030 =0.000 113 -> 116 0.22275 113 -> 118 0.28519 113 -> 123 -0.18114 113 -> 124 0.13669 113 -> 125 0.25879 113 -> 127 0.12154 113 -> 131 -0.17082 113 -> 132 0.11876 113 -> 136 0.19639 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 5.8368 eV 212.42 nm f=0.1603 =0.000 106 -> 115 0.10404 107 -> 114 -0.11758 108 -> 114 0.31858 109 -> 114 0.15233 110 -> 114 0.28134 111 -> 114 -0.13231 112 -> 114 -0.19622 113 -> 115 -0.15811 113 -> 116 -0.16152 113 -> 119 0.23511 113 -> 120 0.12391 113 -> 122 0.12455 113 -> 123 0.10370 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 5.8856 eV 210.66 nm f=0.1568 =0.000 108 -> 114 0.26554 109 -> 114 0.15210 112 -> 114 -0.14392 113 -> 116 0.44141 113 -> 119 -0.17289 113 -> 131 0.14807 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 5.9623 eV 207.95 nm f=0.0152 =0.000 105 -> 114 0.13895 107 -> 114 0.46372 107 -> 115 -0.19376 107 -> 138 0.11630 108 -> 114 0.20930 109 -> 114 0.14611 112 -> 114 0.11412 113 -> 116 -0.10457 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 6.0066 eV 206.41 nm f=0.2648 =0.000 107 -> 114 0.19412 108 -> 114 -0.17004 109 -> 114 -0.11244 110 -> 114 0.27165 112 -> 114 0.17560 113 -> 115 -0.10888 113 -> 116 0.24691 113 -> 117 -0.10055 113 -> 119 0.18717 113 -> 120 0.22998 113 -> 122 0.19401 113 -> 125 -0.10101 113 -> 131 0.12763 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.94411 -25.27705 -25.27013 -19.63573 -14.85500 Alpha occ. eigenvalues -- -14.79576 -14.76611 -14.76291 -14.75832 -10.65303 Alpha occ. eigenvalues -- -10.64906 -10.63584 -10.62388 -10.62278 -10.60512 Alpha occ. eigenvalues -- -10.60250 -10.59758 -10.59675 -10.59605 -10.58480 Alpha occ. eigenvalues -- -10.58191 -10.57509 -10.57408 -10.57338 -10.57261 Alpha occ. eigenvalues -- -10.56826 -10.56822 -10.56578 -10.56199 -10.56134 Alpha occ. eigenvalues -- -10.53307 -8.30886 -6.22940 -6.22734 -6.22546 Alpha occ. eigenvalues -- -1.39553 -1.39079 -1.22194 -1.17223 -1.09324 Alpha occ. eigenvalues -- -1.03469 -1.03186 -0.99575 -0.99290 -0.96671 Alpha occ. eigenvalues -- -0.93531 -0.90841 -0.90580 -0.87912 -0.87344 Alpha occ. eigenvalues -- -0.87081 -0.84923 -0.82799 -0.77214 -0.75163 Alpha occ. eigenvalues -- -0.74036 -0.73379 -0.73162 -0.72178 -0.69912 Alpha occ. eigenvalues -- -0.69333 -0.67582 -0.66822 -0.64648 -0.63744 Alpha occ. eigenvalues -- -0.63307 -0.62370 -0.61745 -0.60335 -0.59207 Alpha occ. eigenvalues -- -0.58594 -0.58308 -0.58145 -0.56330 -0.55514 Alpha occ. eigenvalues -- -0.55262 -0.54535 -0.53529 -0.53066 -0.51922 Alpha occ. eigenvalues -- -0.51794 -0.51459 -0.51061 -0.50790 -0.50059 Alpha occ. eigenvalues -- -0.49215 -0.48533 -0.48093 -0.47752 -0.47031 Alpha occ. eigenvalues -- -0.45882 -0.45840 -0.44807 -0.44216 -0.44035 Alpha occ. eigenvalues -- -0.43791 -0.43571 -0.42936 -0.42773 -0.41915 Alpha occ. eigenvalues -- -0.41154 -0.40623 -0.38368 -0.37582 -0.36542 Alpha occ. eigenvalues -- -0.35927 -0.35027 -0.34731 -0.34045 -0.33324 Alpha occ. eigenvalues -- -0.32711 -0.31421 -0.28538 Alpha virt. eigenvalues -- -0.04625 -0.01201 -0.00664 -0.00372 -0.00016 Alpha virt. eigenvalues -- 0.00314 0.00572 0.00738 0.01039 0.01218 Alpha virt. eigenvalues -- 0.01263 0.02048 0.02144 0.02496 0.02674 Alpha virt. eigenvalues -- 0.02806 0.03086 0.03439 0.03887 0.04394 Alpha virt. eigenvalues -- 0.04670 0.04885 0.04963 0.05143 0.05352 Alpha virt. eigenvalues -- 0.05610 0.05761 0.06089 0.06270 0.06630 Alpha virt. eigenvalues -- 0.07059 0.07143 0.07284 0.07759 0.07964 Alpha virt. eigenvalues -- 0.08600 0.08841 0.09141 0.09430 0.09827 Alpha virt. eigenvalues -- 0.10168 0.10229 0.10611 0.10744 0.10995 Alpha virt. eigenvalues -- 0.11441 0.11662 0.11910 0.12062 0.12114 Alpha virt. eigenvalues -- 0.12269 0.12405 0.12679 0.12746 0.13073 Alpha virt. eigenvalues -- 0.13166 0.13308 0.13349 0.13751 0.13795 Alpha virt. eigenvalues -- 0.14142 0.14370 0.14547 0.14619 0.14729 Alpha virt. eigenvalues -- 0.15116 0.15357 0.15625 0.15714 0.15785 Alpha virt. eigenvalues -- 0.15975 0.16159 0.16559 0.16810 0.17039 Alpha virt. eigenvalues -- 0.17207 0.17386 0.17630 0.17851 0.18008 Alpha virt. eigenvalues -- 0.18135 0.18477 0.18608 0.18943 0.19094 Alpha virt. eigenvalues -- 0.19333 0.19753 0.19793 0.20005 0.20176 Alpha virt. eigenvalues -- 0.20245 0.20480 0.20675 0.20969 0.21294 Alpha virt. eigenvalues -- 0.21661 0.22011 0.22158 0.22315 0.22840 Alpha virt. eigenvalues -- 0.22891 0.23020 0.23252 0.23587 0.23837 Alpha virt. eigenvalues -- 0.24058 0.24236 0.24559 0.24688 0.24852 Alpha virt. eigenvalues -- 0.25067 0.25226 0.25527 0.25620 0.25959 Alpha virt. eigenvalues -- 0.26111 0.26547 0.26635 0.26715 0.27097 Alpha virt. eigenvalues -- 0.27303 0.27612 0.27804 0.28092 0.28115 Alpha virt. eigenvalues -- 0.28487 0.28832 0.28972 0.29285 0.29362 Alpha virt. eigenvalues -- 0.29460 0.29616 0.29942 0.30009 0.30168 Alpha virt. eigenvalues -- 0.30518 0.30690 0.31173 0.31274 0.31574 Alpha virt. eigenvalues -- 0.31756 0.31966 0.32040 0.32515 0.32571 Alpha virt. eigenvalues -- 0.33003 0.33214 0.33485 0.33883 0.34049 Alpha virt. eigenvalues -- 0.34389 0.34914 0.35578 0.35662 0.35886 Alpha virt. eigenvalues -- 0.36017 0.36289 0.36579 0.36990 0.37170 Alpha virt. eigenvalues -- 0.37461 0.37541 0.37751 0.38523 0.38633 Alpha virt. eigenvalues -- 0.38857 0.39285 0.39622 0.39871 0.40082 Alpha virt. eigenvalues -- 0.40367 0.40705 0.41012 0.41577 0.41778 Alpha virt. eigenvalues -- 0.42181 0.42466 0.42684 0.42869 0.43243 Alpha virt. eigenvalues -- 0.43361 0.43665 0.44198 0.44691 0.44876 Alpha virt. eigenvalues -- 0.45440 0.45748 0.45773 0.46103 0.46640 Alpha virt. eigenvalues -- 0.47336 0.47419 0.47774 0.48203 0.48278 Alpha virt. eigenvalues -- 0.48787 0.49015 0.49163 0.49839 0.50045 Alpha virt. eigenvalues -- 0.50240 0.50357 0.50976 0.51076 0.51767 Alpha virt. eigenvalues -- 0.52226 0.52584 0.52791 0.53251 0.53461 Alpha virt. eigenvalues -- 0.54083 0.54276 0.54622 0.55147 0.55602 Alpha virt. eigenvalues -- 0.55879 0.56017 0.56648 0.56825 0.57206 Alpha virt. eigenvalues -- 0.57642 0.58165 0.58539 0.58857 0.59237 Alpha virt. eigenvalues -- 0.59604 0.59797 0.59874 0.60706 0.60830 Alpha virt. eigenvalues -- 0.61261 0.61693 0.61818 0.61978 0.62563 Alpha virt. eigenvalues -- 0.62887 0.63333 0.63460 0.63839 0.64051 Alpha virt. eigenvalues -- 0.64416 0.64767 0.64901 0.65129 0.65602 Alpha virt. eigenvalues -- 0.65945 0.66128 0.66507 0.66876 0.67080 Alpha virt. eigenvalues -- 0.67652 0.68164 0.68509 0.68581 0.69002 Alpha virt. eigenvalues -- 0.69157 0.69898 0.70361 0.70413 0.71081 Alpha virt. eigenvalues -- 0.71398 0.71540 0.71809 0.71925 0.72596 Alpha virt. eigenvalues -- 0.72799 0.72958 0.73258 0.73814 0.74049 Alpha virt. eigenvalues -- 0.74291 0.74551 0.74963 0.75271 0.75584 Alpha virt. eigenvalues -- 0.76028 0.76569 0.76629 0.76921 0.77244 Alpha virt. eigenvalues -- 0.77403 0.77708 0.78363 0.78532 0.78667 Alpha virt. eigenvalues -- 0.78898 0.79079 0.79419 0.79667 0.79918 Alpha virt. eigenvalues -- 0.80364 0.80550 0.80994 0.81348 0.81420 Alpha virt. eigenvalues -- 0.82327 0.82440 0.82805 0.83464 0.83741 Alpha virt. eigenvalues -- 0.84028 0.84441 0.84728 0.85314 0.85532 Alpha virt. eigenvalues -- 0.85835 0.86244 0.86419 0.86461 0.87060 Alpha virt. eigenvalues -- 0.87644 0.87776 0.88215 0.88597 0.88705 Alpha virt. eigenvalues -- 0.89256 0.89761 0.90204 0.90318 0.90991 Alpha virt. eigenvalues -- 0.91115 0.91552 0.91925 0.92261 0.92291 Alpha virt. eigenvalues -- 0.92455 0.92624 0.93184 0.93412 0.93635 Alpha virt. eigenvalues -- 0.93959 0.94321 0.94699 0.94849 0.95449 Alpha virt. eigenvalues -- 0.95833 0.96029 0.96427 0.96603 0.96725 Alpha virt. eigenvalues -- 0.96866 0.97526 0.98144 0.98460 0.98610 Alpha virt. eigenvalues -- 0.98773 0.99340 0.99906 1.00157 1.00223 Alpha virt. eigenvalues -- 1.00495 1.01054 1.01473 1.01803 1.02817 Alpha virt. eigenvalues -- 1.02837 1.03409 1.03605 1.03809 1.04185 Alpha virt. eigenvalues -- 1.04907 1.05399 1.05623 1.06413 1.06873 Alpha virt. eigenvalues -- 1.07139 1.07672 1.08158 1.08242 1.08682 Alpha virt. eigenvalues -- 1.09263 1.09537 1.10111 1.10587 1.10920 Alpha virt. eigenvalues -- 1.11874 1.12582 1.12703 1.13563 1.13836 Alpha virt. eigenvalues -- 1.13946 1.14469 1.15031 1.15609 1.15907 Alpha virt. eigenvalues -- 1.16307 1.16928 1.17992 1.18228 1.18669 Alpha virt. eigenvalues -- 1.18881 1.20094 1.20363 1.20954 1.21694 Alpha virt. eigenvalues -- 1.21752 1.22705 1.23010 1.23106 1.23379 Alpha virt. eigenvalues -- 1.23743 1.24575 1.24939 1.25198 1.25290 Alpha virt. eigenvalues -- 1.26081 1.26908 1.27556 1.27810 1.28559 Alpha virt. eigenvalues -- 1.28841 1.29766 1.30578 1.30947 1.31293 Alpha virt. eigenvalues -- 1.31412 1.32163 1.32427 1.32635 1.33516 Alpha virt. eigenvalues -- 1.33970 1.34322 1.35072 1.36085 1.36374 Alpha virt. eigenvalues -- 1.36987 1.37282 1.38205 1.38481 1.39151 Alpha virt. eigenvalues -- 1.39330 1.40626 1.40790 1.41334 1.42375 Alpha virt. eigenvalues -- 1.42589 1.43668 1.44835 1.45396 1.46051 Alpha virt. eigenvalues -- 1.46200 1.46874 1.47079 1.47202 1.47404 Alpha virt. eigenvalues -- 1.48315 1.48479 1.48654 1.49346 1.49830 Alpha virt. eigenvalues -- 1.50128 1.50703 1.51692 1.52938 1.53258 Alpha virt. eigenvalues -- 1.53754 1.54323 1.55451 1.55789 1.56294 Alpha virt. eigenvalues -- 1.56685 1.57400 1.57915 1.58711 1.59487 Alpha virt. eigenvalues -- 1.59740 1.60985 1.61906 1.62084 1.63147 Alpha virt. eigenvalues -- 1.63770 1.64259 1.64892 1.65201 1.66334 Alpha virt. eigenvalues -- 1.67221 1.67995 1.68410 1.69486 1.69587 Alpha virt. eigenvalues -- 1.70636 1.71211 1.72373 1.73829 1.74127 Alpha virt. eigenvalues -- 1.75448 1.75878 1.76653 1.76924 1.77783 Alpha virt. eigenvalues -- 1.78608 1.79506 1.79934 1.80489 1.81413 Alpha virt. eigenvalues -- 1.81800 1.82377 1.82746 1.83246 1.84027 Alpha virt. eigenvalues -- 1.86176 1.86800 1.87542 1.88634 1.89532 Alpha virt. eigenvalues -- 1.90617 1.91559 1.92345 1.92773 1.93917 Alpha virt. eigenvalues -- 1.94212 1.95202 1.95810 1.96824 1.98362 Alpha virt. eigenvalues -- 1.98820 1.99635 2.00162 2.01216 2.01379 Alpha virt. eigenvalues -- 2.02093 2.02378 2.03244 2.04076 2.05279 Alpha virt. eigenvalues -- 2.06073 2.06278 2.07268 2.07609 2.09282 Alpha virt. eigenvalues -- 2.10458 2.10726 2.11553 2.12750 2.14444 Alpha virt. eigenvalues -- 2.14744 2.15993 2.16549 2.17088 2.18133 Alpha virt. eigenvalues -- 2.19696 2.20260 2.20540 2.21150 2.22240 Alpha virt. eigenvalues -- 2.24882 2.26025 2.26990 2.28538 2.29359 Alpha virt. eigenvalues -- 2.30202 2.31499 2.31866 2.32218 2.33413 Alpha virt. eigenvalues -- 2.34591 2.34967 2.35982 2.37421 2.38457 Alpha virt. eigenvalues -- 2.40559 2.40767 2.42927 2.43171 2.44056 Alpha virt. eigenvalues -- 2.44884 2.46270 2.47873 2.48303 2.49350 Alpha virt. eigenvalues -- 2.50071 2.50867 2.51253 2.52203 2.54082 Alpha virt. eigenvalues -- 2.54998 2.55790 2.57203 2.58296 2.58678 Alpha virt. eigenvalues -- 2.58990 2.59779 2.61988 2.63507 2.64168 Alpha virt. eigenvalues -- 2.65864 2.66947 2.68345 2.69665 2.70887 Alpha virt. eigenvalues -- 2.71283 2.72351 2.72791 2.76663 2.77308 Alpha virt. eigenvalues -- 2.80918 2.81915 2.83272 2.84656 2.85671 Alpha virt. eigenvalues -- 2.86675 2.88181 2.90682 2.91284 2.92411 Alpha virt. eigenvalues -- 2.93092 2.94075 2.94364 2.94994 2.95746 Alpha virt. eigenvalues -- 2.95945 2.96560 2.97471 2.98346 2.99075 Alpha virt. eigenvalues -- 2.99489 2.99785 3.01281 3.02637 3.02897 Alpha virt. eigenvalues -- 3.04195 3.04949 3.05435 3.06162 3.07357 Alpha virt. eigenvalues -- 3.08601 3.10185 3.12085 3.12536 3.13072 Alpha virt. eigenvalues -- 3.14922 3.15044 3.15478 3.15830 3.17090 Alpha virt. eigenvalues -- 3.17456 3.18271 3.19160 3.20005 3.21567 Alpha virt. eigenvalues -- 3.22422 3.23090 3.23944 3.24343 3.24777 Alpha virt. eigenvalues -- 3.25359 3.26552 3.27478 3.28062 3.28523 Alpha virt. eigenvalues -- 3.29791 3.30788 3.32660 3.33157 3.34265 Alpha virt. eigenvalues -- 3.34527 3.34833 3.36149 3.36533 3.36923 Alpha virt. eigenvalues -- 3.38213 3.38448 3.38961 3.40054 3.40810 Alpha virt. eigenvalues -- 3.41133 3.41439 3.41938 3.42497 3.42960 Alpha virt. eigenvalues -- 3.43542 3.44502 3.45030 3.45491 3.45769 Alpha virt. eigenvalues -- 3.46302 3.46687 3.47409 3.47881 3.48415 Alpha virt. eigenvalues -- 3.49505 3.50225 3.50567 3.50811 3.51372 Alpha virt. eigenvalues -- 3.51512 3.51696 3.52861 3.53467 3.54590 Alpha virt. eigenvalues -- 3.54957 3.56209 3.57011 3.57512 3.58510 Alpha virt. eigenvalues -- 3.58868 3.59752 3.60171 3.60772 3.60895 Alpha virt. eigenvalues -- 3.61104 3.61522 3.61636 3.62533 3.63312 Alpha virt. eigenvalues -- 3.63551 3.64400 3.65407 3.65649 3.66144 Alpha virt. eigenvalues -- 3.66598 3.67038 3.67617 3.68082 3.68600 Alpha virt. eigenvalues -- 3.68943 3.69527 3.70302 3.70726 3.71092 Alpha virt. eigenvalues -- 3.71508 3.72269 3.73317 3.74081 3.74276 Alpha virt. eigenvalues -- 3.75745 3.76064 3.76415 3.77470 3.77706 Alpha virt. eigenvalues -- 3.78717 3.79047 3.79876 3.81247 3.82233 Alpha virt. eigenvalues -- 3.83325 3.83913 3.84783 3.85172 3.86504 Alpha virt. eigenvalues -- 3.86604 3.87604 3.88261 3.89199 3.90139 Alpha virt. eigenvalues -- 3.90659 3.91653 3.92776 3.93797 3.94208 Alpha virt. eigenvalues -- 3.95058 3.96360 3.98762 3.99293 4.00255 Alpha virt. eigenvalues -- 4.01340 4.01797 4.03221 4.04359 4.05023 Alpha virt. eigenvalues -- 4.05832 4.07721 4.07983 4.08911 4.09668 Alpha virt. eigenvalues -- 4.10196 4.12586 4.13586 4.13765 4.14175 Alpha virt. eigenvalues -- 4.14578 4.15204 4.16317 4.17090 4.17535 Alpha virt. eigenvalues -- 4.18690 4.20609 4.21982 4.22935 4.24843 Alpha virt. eigenvalues -- 4.26428 4.27550 4.29780 4.32569 4.35013 Alpha virt. eigenvalues -- 4.38562 4.39412 4.41585 4.42615 4.51599 Alpha virt. eigenvalues -- 4.53228 4.54485 4.56962 4.57604 4.58726 Alpha virt. eigenvalues -- 4.67604 4.68609 4.72028 4.80249 4.80352 Alpha virt. eigenvalues -- 4.81920 4.82059 4.82763 4.85671 4.89697 Alpha virt. eigenvalues -- 4.90156 4.94940 5.00242 5.01940 5.02517 Alpha virt. eigenvalues -- 5.04217 5.06178 5.07728 5.09589 5.10395 Alpha virt. eigenvalues -- 5.10720 5.12435 5.15113 5.16429 5.18343 Alpha virt. eigenvalues -- 5.20845 5.23389 5.26286 5.27723 5.28987 Alpha virt. eigenvalues -- 5.33188 5.34037 5.36942 5.43324 5.48884 Alpha virt. eigenvalues -- 5.50324 5.53909 5.59052 5.64584 5.70901 Alpha virt. eigenvalues -- 5.75373 5.78181 5.94311 6.01631 6.49040 Alpha virt. eigenvalues -- 6.60807 6.64033 6.76819 6.88870 6.99639 Alpha virt. eigenvalues -- 7.00049 7.06521 7.17560 7.23907 7.45940 Alpha virt. eigenvalues -- 8.14967 8.16502 8.17954 8.20122 8.20835 Alpha virt. eigenvalues -- 8.21902 8.24188 8.25567 8.26542 8.28639 Alpha virt. eigenvalues -- 8.29504 8.31233 8.31299 8.32106 8.33225 Alpha virt. eigenvalues -- 8.36197 8.38177 8.39895 8.40032 8.40595 Alpha virt. eigenvalues -- 8.42224 8.42826 8.43041 8.44089 8.44862 Alpha virt. eigenvalues -- 8.45240 8.45803 8.46972 8.48326 8.49145 Alpha virt. eigenvalues -- 8.50275 8.53430 8.56214 8.59897 8.61413 Alpha virt. eigenvalues -- 8.63020 8.63471 8.64889 8.66101 8.67908 Alpha virt. eigenvalues -- 8.69147 8.69735 8.70562 8.72563 8.73511 Alpha virt. eigenvalues -- 8.74169 8.74797 8.81623 8.82392 8.88421 Alpha virt. eigenvalues -- 8.88976 8.91085 9.09544 9.18448 9.18831 Alpha virt. eigenvalues -- 9.22333 9.27172 9.27875 9.51635 9.56519 Alpha virt. eigenvalues -- 9.75429 9.78109 17.55479 17.96541 18.05206 Alpha virt. eigenvalues -- 23.79649 23.82721 23.94862 24.02578 24.06299 Alpha virt. eigenvalues -- 24.08869 24.10027 24.10971 24.12171 24.14096 Alpha virt. eigenvalues -- 24.15221 24.15335 24.17068 24.19688 24.23237 Alpha virt. eigenvalues -- 24.24576 24.24975 24.27165 24.27662 24.32360 Alpha virt. eigenvalues -- 24.32615 24.36665 35.70595 35.72285 35.82904 Alpha virt. eigenvalues -- 35.86062 35.96258 50.27496 66.99140 67.05174 Alpha virt. eigenvalues -- 189.69609 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 19.090548 -0.000823 0.000022 -0.004126 -0.057329 -0.244072 2 F -0.000823 9.210672 -0.001078 -0.001550 -0.031118 -0.000461 3 F 0.000022 -0.001078 9.341031 0.000028 0.000265 -0.000002 4 O -0.004126 -0.001550 0.000028 8.247292 -0.004593 0.016251 5 N -0.057329 -0.031118 0.000265 -0.004593 6.907969 -0.007052 6 N -0.244072 -0.000461 -0.000002 0.016251 -0.007052 7.008924 7 N -0.015845 -0.004789 0.000048 0.000752 0.220917 0.002984 8 N -0.000233 0.002453 0.000190 -0.003639 0.042877 -0.000277 9 N 0.000053 -0.000000 0.000000 -0.000000 0.000000 0.000028 10 C -0.611420 -0.110547 0.000417 0.494436 -0.094783 -0.042747 11 C 0.387738 -0.089927 0.000792 -0.165364 -0.063965 -0.244057 12 C 0.906050 0.188035 0.002175 -0.021877 -1.189490 -0.010520 13 C -0.240942 -0.088584 0.006039 -0.132130 0.121918 0.043580 14 C -0.119675 0.017467 -0.000805 0.071057 -0.024792 0.036198 15 C -1.448620 0.031427 0.000032 -0.026196 -0.069460 0.233811 16 C -0.154447 0.218631 -0.013948 0.015084 0.256188 0.031889 17 C -0.067503 -0.039381 -0.070675 -0.167941 0.343840 0.013859 18 C 2.436176 0.003571 -0.000002 -0.039446 -0.034317 0.039657 19 C -0.033223 -0.001627 -0.156018 0.020457 0.093495 0.002737 20 C 0.013527 -0.003911 -0.140232 0.044747 -0.052068 -0.002652 21 C 0.011197 -0.038113 -0.002891 -0.027676 0.089331 0.003737 22 C -3.068716 -0.004982 -0.000001 0.015070 0.003139 0.254564 23 C -0.013254 0.016983 0.352994 0.005979 0.055402 0.000711 24 C 0.343916 0.000112 -0.000000 -0.011964 0.000762 -0.217354 25 C -0.003069 0.001802 -0.000062 0.020673 -0.136120 0.001313 26 C -0.328381 -0.000001 -0.000000 -0.000382 -0.001799 -0.018094 27 C 0.279619 0.000021 0.000000 0.003279 0.002658 0.068467 28 C 0.018270 0.000001 0.000000 -0.000424 0.000017 -0.011083 29 C -0.007000 -0.000004 -0.000000 0.005153 0.001151 0.042043 30 C -0.054783 0.000000 -0.000000 0.000692 0.000093 0.011440 31 C -0.013394 -0.000000 -0.000000 0.000091 0.000010 -0.002559 32 H -0.154483 0.029040 -0.000077 -0.007485 -0.042061 0.014687 33 H -0.043234 0.004827 -0.000025 0.013688 0.044617 -0.027755 34 H -0.107713 -0.059599 -0.000097 0.011033 0.141291 0.004625 35 H 0.014344 -0.000465 0.000054 -0.018599 -0.002160 -0.022989 36 H -0.017625 -0.000166 -0.000947 0.010135 0.009821 0.004958 37 H 0.006003 -0.000206 -0.000010 0.003190 -0.002219 0.011873 38 H 0.005847 -0.001157 0.000096 0.107544 0.000207 -0.010728 39 H -0.004177 -0.001009 -0.004280 0.013299 0.004853 0.005134 40 H 0.000898 -0.013273 -0.011887 -0.000120 -0.000813 -0.000004 41 H 0.000253 0.000396 -0.010406 0.000031 -0.003556 -0.000050 42 H 0.001325 0.006404 -0.000123 -0.000915 -0.058602 0.000109 43 H -0.255020 -0.000114 0.000000 -0.000310 -0.000208 0.011139 44 H -0.000087 -0.000087 -0.000076 0.001250 0.045278 -0.000014 45 H 0.031692 0.000003 -0.000000 0.000257 -0.000166 0.003079 46 H -0.011621 0.000000 0.000000 0.004375 -0.000534 0.003224 47 H -0.000672 -0.000000 0.000000 -0.000012 0.000006 -0.000150 48 H 0.001722 -0.000000 0.000000 -0.000137 -0.000007 0.000626 7 8 9 10 11 12 1 S -0.015845 -0.000233 0.000053 -0.611420 0.387738 0.906050 2 F -0.004789 0.002453 -0.000000 -0.110547 -0.089927 0.188035 3 F 0.000048 0.000190 0.000000 0.000417 0.000792 0.002175 4 O 0.000752 -0.003639 -0.000000 0.494436 -0.165364 -0.021877 5 N 0.220917 0.042877 0.000000 -0.094783 -0.063965 -1.189490 6 N 0.002984 -0.000277 0.000028 -0.042747 -0.244057 -0.010520 7 N 7.045236 -0.035476 -0.000000 -0.098526 -0.154649 -0.449614 8 N -0.035476 6.836073 0.000000 -0.000326 -0.003844 0.064084 9 N -0.000000 0.000000 6.997271 -0.000010 0.000020 0.000001 10 C -0.098526 -0.000326 -0.000010 15.520998 -1.488887 -3.979495 11 C -0.154649 -0.003844 0.000020 -1.488887 9.493286 0.621104 12 C -0.449614 0.064084 0.000001 -3.979495 0.621104 19.000711 13 C 0.197178 -0.001151 -0.000001 2.699429 -1.495578 -2.808122 14 C -0.006427 0.000335 -0.000000 0.169188 -0.465628 -0.189290 15 C -0.047358 0.001462 -0.000011 -2.150641 1.159309 0.709176 16 C 0.119391 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H -0.001552 -0.004961 0.003736 0.000380 -0.000485 -0.000436 34 H -0.002568 0.001109 -0.000521 -0.001831 0.000253 -0.027462 35 H -0.021785 0.010993 -0.005856 0.000091 0.000621 0.000030 36 H -0.006658 -0.000151 -0.003660 -0.000383 -0.001264 -0.000060 37 H 0.463137 -0.001336 0.000671 -0.000028 -0.000151 -0.000029 38 H -0.001336 0.484447 -0.028508 -0.000261 0.000039 0.000718 39 H 0.000671 -0.028508 0.595885 0.001287 0.008067 -0.000052 40 H -0.000028 -0.000261 0.001287 0.559670 0.001828 0.000012 41 H -0.000151 0.000039 0.008067 0.001828 0.527859 0.000013 42 H -0.000029 0.000718 -0.000052 0.000012 0.000013 0.536165 43 H -0.001076 -0.000357 0.000068 -0.000005 0.000001 -0.000107 44 H 0.000011 -0.003946 -0.000293 0.000014 0.000046 0.001897 45 H 0.000647 0.000128 -0.000017 -0.000000 0.000000 0.000014 46 H 0.001193 -0.007272 0.001148 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 -0.255020 -0.000087 0.031692 -0.011621 -0.000672 0.001722 2 F -0.000114 -0.000087 0.000003 0.000000 -0.000000 -0.000000 3 F 0.000000 -0.000076 -0.000000 0.000000 0.000000 0.000000 4 O -0.000310 0.001250 0.000257 0.004375 -0.000012 -0.000137 5 N -0.000208 0.045278 -0.000166 -0.000534 0.000006 -0.000007 6 N 0.011139 -0.000014 0.003079 0.003224 -0.000150 0.000626 7 N 0.000136 -0.080825 -0.000001 -0.001501 -0.000001 0.000005 8 N 0.000011 -0.024366 -0.000001 -0.000031 0.000000 0.000001 9 N -0.000027 -0.000000 -0.000055 -0.000598 -0.003196 -0.002529 10 C 0.023573 0.004921 -0.010910 0.027615 0.000505 -0.002156 11 C -0.000168 0.001168 -0.003637 0.000213 0.000241 -0.000070 12 C -0.027855 -0.002714 0.009073 -0.027634 -0.000372 0.001646 13 C 0.009087 0.000153 -0.001653 0.004840 0.000061 -0.000307 14 C -0.003764 0.000386 -0.000415 -0.002614 0.000020 0.000242 15 C 0.042795 0.000313 -0.020025 -0.062099 0.002325 0.007790 16 C 0.002766 0.002356 -0.000066 -0.000368 0.000004 -0.000013 17 C 0.000558 0.003894 -0.000313 0.002281 0.000009 -0.000139 18 C -0.199386 -0.000492 0.051004 0.025605 -0.004462 -0.004526 19 C 0.000106 0.003651 0.000023 -0.000134 -0.000000 0.000003 20 C -0.000065 -0.000326 -0.000012 -0.000293 0.000000 0.000010 21 C -0.001088 -0.027236 0.000105 -0.001035 -0.000003 0.000027 22 C 0.538369 0.000079 -0.039081 0.026876 0.011013 -0.003491 23 C 0.000089 -0.001888 -0.000007 0.000007 0.000000 -0.000003 24 C -0.051641 0.000028 -0.042932 -0.151468 0.056644 0.054563 25 C 0.000129 0.409703 -0.000003 0.000556 -0.000000 -0.000021 26 C 0.065707 -0.000035 0.348446 -0.003555 -0.011901 -0.012136 27 C -0.020736 -0.000067 -0.000971 0.357554 -0.015427 -0.031438 28 C -0.031484 0.000003 0.021749 -0.037720 0.269259 0.037437 29 C 0.011229 0.000064 -0.023999 0.124383 0.021134 0.282185 30 C 0.009647 0.000008 -0.015050 0.008603 0.033321 0.023348 31 C 0.002376 0.000001 0.020597 0.045224 -0.063215 -0.065659 32 H 0.008480 -0.000079 0.000258 0.000240 -0.000014 -0.000054 33 H -0.004663 -0.003119 -0.000348 -0.002560 0.000022 0.000025 34 H 0.007586 0.003466 -0.001432 0.000433 0.000057 -0.000030 35 H -0.000302 -0.000046 0.000032 -0.006660 0.000005 0.000401 36 H 0.000082 0.000017 -0.000089 -0.000083 0.000002 -0.000015 37 H -0.001076 0.000011 0.000647 0.001193 -0.000031 -0.000009 38 H -0.000357 -0.003946 0.000128 -0.007272 -0.000008 0.000396 39 H 0.000068 -0.000293 -0.000017 0.001148 0.000001 -0.000057 40 H -0.000005 0.000014 -0.000000 0.000001 0.000000 0.000000 41 H 0.000001 0.000046 0.000000 -0.000045 0.000000 0.000001 42 H -0.000107 0.001897 0.000014 -0.000032 -0.000000 0.000001 43 H 0.751683 0.000007 -0.043543 0.001387 0.002662 -0.000423 44 H 0.000007 0.560249 -0.000001 0.000091 0.000000 -0.000004 45 H -0.043543 -0.000001 0.593611 -0.004920 -0.007612 0.001694 46 H 0.001387 0.000091 -0.004920 0.614821 0.001363 -0.013627 47 H 0.002662 0.000000 -0.007612 0.001363 0.516929 -0.001624 48 H -0.000423 -0.000004 0.001694 -0.013627 -0.001624 0.518659 Mulliken charges: 1 1 S -0.467714 2 F -0.238875 3 F -0.290538 4 O -0.490955 5 N 0.491108 6 N -0.009026 7 N -0.204538 8 N -0.376781 9 N -0.320379 10 C -0.198898 11 C -0.322576 12 C -0.603877 13 C 0.062282 14 C -0.765552 15 C 0.856012 16 C 0.378391 17 C 0.000254 18 C -0.238146 19 C -0.036963 20 C -0.166221 21 C 0.125135 22 C 0.379348 23 C -0.563343 24 C 0.783478 25 C 0.095311 26 C -0.251183 27 C -0.071810 28 C -0.384764 29 C -0.561319 30 C 0.720539 31 C -0.668625 32 H 0.205588 33 H 0.297317 34 H 0.279866 35 H 0.212037 36 H 0.170019 37 H 0.194760 38 H 0.435014 39 H 0.173178 40 H 0.193547 41 H 0.193686 42 H 0.105862 43 H 0.152671 44 H 0.106648 45 H 0.134848 46 H 0.084369 47 H 0.193120 48 H 0.207693 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.467714 2 F -0.238875 3 F -0.290538 4 O -0.055941 5 N 0.491108 6 N -0.009026 7 N -0.204538 8 N -0.376781 9 N -0.320379 10 C -0.198898 11 C -0.116988 12 C -0.026694 13 C 0.062282 14 C -0.188736 15 C 0.856012 16 C 0.378391 17 C 0.173432 18 C -0.238146 19 C 0.156584 20 C 0.027465 21 C 0.230997 22 C 0.532019 23 C -0.563343 24 C 0.783478 25 C 0.201959 26 C -0.116335 27 C 0.012559 28 C -0.191644 29 C -0.353626 30 C 0.720539 31 C -0.668625 Electronic spatial extent (au): = 17406.9796 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.9569 Y= -3.5218 Z= 5.7288 Tot= 8.3542 Quadrupole moment (field-independent basis, Debye-Ang): XX= -264.9112 YY= -194.4360 ZZ= -168.2733 XY= -2.2564 XZ= 28.5044 YZ= -7.3740 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.7044 YY= 14.7708 ZZ= 40.9335 XY= -2.2564 XZ= 28.5044 YZ= -7.3740 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -613.9832 YYY= 12.1353 ZZZ= -31.1765 XYY= 12.9106 XXY= -139.9622 XXZ= 249.3512 XZZ= -31.4859 YZZ= 12.2024 YYZ= -35.7082 XYZ= 24.8457 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -27198.9999 YYYY= -2759.9473 ZZZZ= -2020.8517 XXXY= -394.5626 XXXZ= 1855.7447 YYYX= 499.2151 YYYZ= 11.7885 ZZZX= 117.5174 ZZZY= 104.5480 XXYY= -3984.8981 XXZZ= -3581.3312 YYZZ= -809.7045 XXYZ= 10.9073 YYXZ= 80.7897 ZZXY= 13.7503 N-N= 3.107672998023D+03 E-N=-1.042214294661D+04 KE= 1.789529867572D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RM062X TD-FC\6-311++G(2d,3p)\C22 H17F2N5O1S1\JACOL\03-Sep-2025\0\\# M062X/6-311++G(2d,3p) TD=(NStates=1 0) nosymm scrf=(cpcm, solvent=methanol)\\Ravuconazole_Conformer3D_COMP OUND_CID_467825_M062X_opt_methanol_UV\\0,1\S,0,0.757814,-1.550698,2.61 3053\F,0,-3.555459,-0.924288,1.740453\F,0,-6.938798,-0.986712,-1.49113 7\O,0,-0.783504,0.306813,-1.221867\N,0,-2.203786,2.00465,0.784483\N,0, 1.569205,-1.036957,0.238669\N,0,-1.994667,2.742606,-0.32531\N,0,-3.829 733,3.466288,0.764798\N,0,8.696819,0.780401,-1.731149\C,0,-1.506664,-0 .179497,-0.116714\C,0,-0.867566,-1.537868,0.290951\C,0,-1.387739,0.834 063,1.046906\C,0,-2.976276,-0.397513,-0.489788\C,0,-0.783453,-2.491129 ,-0.903803\C,0,0.498721,-1.349541,0.899595\C,0,-3.934628,-0.764333,0.4 53198\C,0,-3.420326,-0.237589,-1.803041\C,0,2.669099,-0.93266,1.066651 \C,0,-5.270063,-0.968429,0.152989\C,0,-4.752098,-0.433367,-2.158061\C, 0,-3.306616,2.438579,1.412923\C,0,2.416192,-1.173736,2.389665\C,0,-5.6 51863,-0.795518,-1.168833\C,0,3.973884,-0.574163,0.479467\C,0,-2.99349 9,3.60802,-0.292593\C,0,5.158066,-0.666395,1.223127\C,0,4.034254,-0.13 1997,-0.848405\C,0,6.375319,-0.316863,0.660575\C,0,5.247063,0.218544,- 1.422329\C,0,6.420958,0.127785,-0.66639\C,0,7.681617,0.489269,-1.25609 8\H,0,-1.519497,-1.969441,1.057609\H,0,-0.343407,1.144274,1.131736\H,0 ,-1.718788,0.407359,1.993566\H,0,-0.12509,-2.073239,-1.666095\H,0,-1.7 73497,-2.650972,-1.336799\H,0,-0.383532,-3.455382,-0.583211\H,0,-1.026 488,1.241693,-1.34172\H,0,-2.69511,0.039263,-2.55914\H,0,-5.980299,-1. 248896,0.920516\H,0,-5.0937,-0.310234,-3.178588\H,0,-3.674677,1.985518 ,2.322993\H,0,3.095484,-1.143388,3.228637\H,0,-3.115057,4.364801,-1.05 4167\H,0,5.135337,-1.024956,2.246391\H,0,3.117387,-0.064819,-1.421909\ H,0,7.289532,-0.391434,1.238437\H,0,5.290727,0.562905,-2.449464\\Versi on=ES64L-G16RevA.03\HF=-1795.3317938\RMSD=9.644e-09\PG=C01 [X(C22H17F2 N5O1S1)]\\@ THE MOST SERIOUS THREAT TO THE SURVIVAL OF MANKIND IS NOT NOW IGNORANCE IN THE TRADITIONAL SENSE, BUT A MORALLY NEUTRAL, AN INSENSITIVE OR INHIBITED HUMAN INTELLIGENCE. -- MARGO JEFFERSON IN NEWSWEEK, SEPTEMBER 2, 1974 Job cpu time: 1 days 18 hours 24 minutes 54.6 seconds. Elapsed time: 0 days 10 hours 36 minutes 49.0 seconds. File lengths (MBytes): RWF= 5039 Int= 0 D2E= 0 Chk= 387 Scr= 1 Normal termination of Gaussian 16 at Wed Sep 3 20:19:21 2025.