Entering Gaussian System, Link 0=g16 Input=Ravuconazole_Conformer3D_COMPOUND_CID_467825_B3LYP_6311Gdp_opt_methanol_UV.com Output=Ravuconazole_Conformer3D_COMPOUND_CID_467825_B3LYP_6311Gdp_opt_methanol_UV.log Initial command: /opt/g16/l1.exe "/tmp/Gau-69214.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= 69216. 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_B3LYP_opt_methanol_UV.chk ---------------------------------------------------------------------- # B3LYP/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=-5/1,2,3,8; 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_B3LYP_opt_methanol_UV ------------------------------------------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 0.75471 -1.74069 2.52797 F -3.58034 -1.17842 1.7335 F -7.06015 -1.17744 -1.41403 O -0.92095 0.32698 -1.29371 N -2.14619 2.07067 0.75218 N 1.56191 -1.00913 0.20214 N -1.83384 2.81701 -0.34254 N -3.46102 3.82303 0.84979 N 8.727 0.88249 -1.62426 C -1.58967 -0.1956 -0.1563 C -0.88747 -1.55298 0.21347 C -1.45407 0.81311 1.01778 C -3.07526 -0.45987 -0.48298 C -0.81226 -2.50334 -0.99492 C 0.48483 -1.37783 0.82468 C -3.99257 -0.93494 0.4555 C -3.57707 -0.23919 -1.77027 C 2.66866 -0.97159 1.03092 C -5.32676 -1.18419 0.17922 C -4.90964 -0.47333 -2.10197 C -3.11766 2.68954 1.44691 C 2.41701 -1.33951 2.3294 C -5.75764 -0.94238 -1.11426 C 3.97349 -0.56897 0.47576 C -2.65174 3.85298 -0.24045 C 5.10485 -0.41316 1.2953 C 4.10762 -0.33238 -0.90242 C 6.32814 -0.0414 0.76122 C 5.32709 0.04056 -1.44838 C 6.4489 0.18811 -0.61911 C 7.70724 0.5718 -1.17446 H -1.51269 -2.02111 0.97547 H -0.3972 1.03403 1.16868 H -1.86482 0.40771 1.93962 H -0.17944 -2.08633 -1.77722 H -1.80682 -2.6847 -1.40606 H -0.39301 -3.46196 -0.68256 H -1.09939 1.28398 -1.33884 H -2.89727 0.11826 -2.53128 H -5.99632 -1.55103 0.94556 H -5.28034 -0.29811 -3.10353 H -3.53143 2.29208 2.36061 H 3.09844 -1.4087 3.16203 H -2.65889 4.64759 -0.9708 H 5.03503 -0.57732 2.36301 H 3.24356 -0.44608 -1.5427 H 7.18995 0.07512 1.40618 H 5.41507 0.21746 -2.51304 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754709 -1.740692 2.527967 2 9 0 -3.580335 -1.178424 1.733499 3 9 0 -7.060149 -1.177443 -1.414034 4 8 0 -0.920954 0.326982 -1.293713 5 7 0 -2.146187 2.070672 0.752175 6 7 0 1.561911 -1.009133 0.202137 7 7 0 -1.833840 2.817005 -0.342542 8 7 0 -3.461020 3.823031 0.849790 9 7 0 8.726997 0.882493 -1.624264 10 6 0 -1.589666 -0.195599 -0.156299 11 6 0 -0.887465 -1.552983 0.213473 12 6 0 -1.454072 0.813105 1.017780 13 6 0 -3.075260 -0.459869 -0.482982 14 6 0 -0.812256 -2.503340 -0.994916 15 6 0 0.484828 -1.377831 0.824676 16 6 0 -3.992568 -0.934938 0.455498 17 6 0 -3.577072 -0.239194 -1.770274 18 6 0 2.668658 -0.971585 1.030920 19 6 0 -5.326760 -1.184192 0.179215 20 6 0 -4.909644 -0.473333 -2.101967 21 6 0 -3.117655 2.689539 1.446913 22 6 0 2.417014 -1.339507 2.329404 23 6 0 -5.757639 -0.942377 -1.114261 24 6 0 3.973487 -0.568969 0.475758 25 6 0 -2.651736 3.852975 -0.240450 26 6 0 5.104855 -0.413159 1.295296 27 6 0 4.107616 -0.332376 -0.902424 28 6 0 6.328139 -0.041397 0.761219 29 6 0 5.327095 0.040555 -1.448379 30 6 0 6.448904 0.188110 -0.619108 31 6 0 7.707239 0.571799 -1.174463 32 1 0 -1.512689 -2.021114 0.975470 33 1 0 -0.397203 1.034029 1.168684 34 1 0 -1.864821 0.407709 1.939619 35 1 0 -0.179439 -2.086326 -1.777216 36 1 0 -1.806817 -2.684699 -1.406060 37 1 0 -0.393010 -3.461962 -0.682559 38 1 0 -1.099392 1.283983 -1.338839 39 1 0 -2.897272 0.118261 -2.531281 40 1 0 -5.996315 -1.551029 0.945557 41 1 0 -5.280337 -0.298110 -3.103535 42 1 0 -3.531433 2.292080 2.360613 43 1 0 3.098444 -1.408703 3.162034 44 1 0 -2.658889 4.647592 -0.970795 45 1 0 5.035032 -0.577320 2.363010 46 1 0 3.243559 -0.446076 -1.542701 47 1 0 7.189946 0.075121 1.406177 48 1 0 5.415065 0.217459 -2.513044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442964 0.000000 3 F 8.770897 4.692129 0.000000 4 O 4.657076 4.301461 6.321984 0.000000 5 N 5.108339 3.684617 6.276124 2.954202 0.000000 6 N 2.568314 5.368093 8.773839 3.191769 4.851570 7 N 5.976036 4.829456 6.664684 2.817499 1.361242 8 N 7.179392 5.080328 6.563792 4.823785 2.192961 9 N 9.363733 12.922553 15.922359 9.669582 11.193094 10 C 3.884416 2.915484 5.698430 1.419147 2.504201 11 C 2.844091 3.114855 6.394673 2.409772 3.873688 12 C 3.698818 2.999906 6.426827 2.421473 1.459810 13 C 5.037359 2.384158 4.154649 2.432582 2.965203 14 C 3.930358 4.106326 6.400768 2.848125 5.074769 15 C 1.762301 4.170284 7.872652 3.061075 4.338164 16 C 5.242233 1.364737 3.600557 3.753264 3.539891 17 C 6.284401 3.627477 3.624782 2.757286 3.707514 18 C 2.548701 6.291766 10.033437 4.469397 5.702259 19 C 6.542980 2.337912 2.354384 4.885109 4.586771 20 C 7.424782 4.120075 2.365099 4.147701 4.717497 21 C 5.982544 3.906065 6.219472 4.232990 1.345142 22 C 1.721521 6.029034 10.190987 5.200595 5.910988 23 C 7.504253 3.592507 1.357075 5.003698 5.060102 24 C 3.993123 7.682029 11.210829 5.281033 6.670421 25 C 7.110352 5.483954 6.790914 4.066644 2.101782 26 C 4.712281 8.729844 12.486470 6.600087 7.683880 27 C 4.999292 8.171198 11.211372 5.086686 6.900898 28 C 6.088688 10.020779 13.611340 7.543726 8.733563 29 C 6.315923 9.536906 12.447028 6.256523 8.050699 30 C 6.785884 10.391718 13.601145 7.401972 8.905057 31 C 8.209341 11.786808 14.872558 8.632489 10.151284 32 H 2.762241 2.357943 6.098838 3.318568 4.146552 33 H 3.297518 3.917435 7.480367 2.614886 2.075344 34 H 3.438563 2.345483 6.383661 3.369249 2.062677 35 H 4.418902 4.971469 6.949974 2.570540 5.248481 36 H 4.788437 3.907821 5.465289 3.141273 5.233231 37 H 3.819359 4.605532 7.085536 3.874059 5.978472 38 H 5.247717 4.653793 6.449411 0.974540 2.467184 39 H 6.510658 4.509580 4.500737 2.341148 3.893215 40 H 6.936593 2.568394 2.615144 5.856667 5.289386 41 H 8.379537 5.202101 2.606793 4.761346 5.504591 42 H 5.887467 3.527047 6.223937 4.902072 2.134245 43 H 2.450582 6.833727 11.144097 6.246747 6.739408 44 H 8.043890 6.488816 7.314273 4.668229 3.141975 45 H 4.438672 8.659224 12.685409 7.047209 7.821544 46 H 4.943758 7.604956 10.330433 4.242969 6.375723 47 H 6.779961 10.847925 14.580388 8.552166 9.569395 48 H 7.138982 10.044841 12.600974 6.453209 8.442072 6 7 8 9 10 6 N 0.000000 7 N 5.144622 0.000000 8 N 6.999936 2.254209 0.000000 9 N 7.632329 10.812790 12.779494 0.000000 10 C 3.274561 3.028216 4.545720 10.476199 0.000000 11 C 2.509052 4.505727 5.994131 10.086957 1.572358 12 C 3.616902 2.451594 3.621563 10.518525 1.553812 13 C 4.719580 3.506957 4.502036 11.933052 1.543875 14 C 3.049961 5.456675 7.102243 10.141858 2.575522 15 C 1.297536 4.933079 6.528347 8.890429 2.581378 16 C 5.560749 4.401596 4.803778 13.015982 2.587442 17 C 5.558089 3.797055 4.835274 12.355955 2.560586 18 C 1.383178 6.042541 7.784221 6.869576 4.488314 19 C 6.890933 5.336881 5.385438 14.318932 3.880175 20 C 6.890356 4.835542 5.410187 13.712200 3.858110 21 C 6.093273 2.206032 1.326371 12.369047 3.637178 22 C 2.316379 6.518101 7.961931 7.770757 4.851879 23 C 7.437283 5.488597 5.642789 14.608043 4.341355 24 C 2.466640 6.771963 8.643001 5.395618 5.611379 25 C 6.449093 1.323862 1.358109 11.841211 4.186410 26 C 3.755347 7.827002 9.566504 4.829333 6.853544 27 C 2.856338 6.747812 8.810330 4.830698 5.747559 28 C 4.895510 8.718179 10.524699 3.506939 7.972280 29 C 4.242954 7.759545 9.839699 3.507011 7.040371 30 C 5.098091 8.694333 10.657247 2.584998 8.061019 31 C 6.493029 9.836932 11.806698 1.157047 9.383922 32 H 3.327960 5.024708 6.161641 10.956310 2.149263 33 H 2.991129 2.743489 4.155382 9.543299 2.165533 34 H 4.094970 3.318724 3.924284 11.185405 2.198309 35 H 2.847891 5.370101 7.251926 9.389456 2.861985 36 H 4.091717 5.603619 7.083488 11.123565 2.793685 37 H 3.258953 6.451126 8.051826 10.145720 3.518247 38 H 3.836082 1.970324 4.100506 9.838729 1.956510 39 H 5.350412 3.633825 5.047254 11.684621 2.729264 40 H 7.614007 6.169694 5.942846 15.142719 4.740235 41 H 7.632128 5.404199 5.993538 14.134620 4.724168 42 H 6.441986 3.234875 2.152058 12.966699 4.036564 43 H 3.358806 7.380114 8.703108 7.735557 5.870377 44 H 7.154681 2.103915 2.153566 12.010054 5.026245 45 H 4.113199 8.125445 9.686889 5.626723 7.097834 46 H 2.487857 6.153703 8.300643 5.642680 5.034373 47 H 5.856628 9.591906 11.304843 3.492556 8.921671 48 H 4.870681 8.000959 10.153506 3.493006 7.402102 11 12 13 14 15 11 C 0.000000 12 C 2.562484 0.000000 13 C 2.542911 2.549706 0.000000 14 C 1.539168 3.932134 3.091769 0.000000 15 C 1.512427 2.932034 3.902160 2.502022 0.000000 16 C 3.175251 3.133014 1.395668 3.831184 4.514368 17 C 3.591000 3.658922 1.399155 3.656740 4.952705 18 C 3.694896 4.492460 5.962076 4.308950 2.230849 19 C 4.454719 4.437353 2.456095 4.847626 5.850527 20 C 4.764959 4.829982 2.446683 4.704793 6.203522 21 C 4.949153 2.544144 3.693922 6.184124 5.468872 22 C 3.929671 4.619459 6.232845 4.778472 2.449289 23 C 5.084714 5.113512 2.797585 5.187260 6.551144 24 C 4.966481 5.626927 7.114487 5.367309 3.598158 25 C 5.704654 3.501193 4.340371 6.660003 6.191434 26 C 6.194953 6.678343 8.371304 6.680279 4.743071 27 C 5.261743 5.994304 7.196242 5.378362 4.147342 28 C 7.392554 7.833186 9.494581 7.754380 5.994528 29 C 6.627358 7.256928 8.472425 6.660980 5.534090 30 C 7.585968 8.094878 9.547152 7.753037 6.333000 31 C 8.961585 9.423045 10.853791 9.059278 7.743438 32 H 1.091188 2.835141 2.646922 2.146059 2.103955 33 H 2.800967 1.090207 3.483062 4.167303 2.591021 34 H 2.789107 1.087588 2.843739 4.265395 3.154695 35 H 2.179128 4.224144 3.564573 1.089198 2.777239 36 H 2.179192 4.270136 2.722295 1.091367 3.454812 37 H 2.166001 4.721568 4.030739 1.091920 2.717712 38 H 3.240827 2.429234 2.770842 3.813731 3.778333 39 H 3.790258 3.893773 2.135753 3.685173 4.993930 40 H 5.161037 5.121164 3.429857 5.616654 6.484584 41 H 5.645757 5.732394 3.428677 5.410459 7.059304 42 H 5.136661 2.882013 3.983384 6.453646 5.653114 43 H 4.960070 5.500878 7.231946 5.811371 3.506449 44 H 6.556490 4.484340 5.147571 7.385558 7.029395 45 H 6.375610 6.771366 8.595947 7.012560 4.869461 46 H 4.623283 5.496302 6.407080 4.580616 3.752764 47 H 8.325733 8.684153 10.451296 8.743509 6.885334 48 H 7.091561 7.746390 8.755886 6.963260 6.163811 16 17 18 19 20 16 C 0.000000 17 C 2.368704 0.000000 18 C 6.686134 6.884201 0.000000 19 C 1.385109 2.784769 8.043464 0.000000 20 C 2.755855 1.393050 8.215467 2.425510 0.000000 21 C 3.858136 4.374795 6.859905 4.636054 5.080308 22 C 6.690138 7.344870 1.372863 8.038251 8.606232 23 C 2.362133 2.383210 8.695121 1.384634 1.383713 24 C 7.974483 7.884437 1.474070 9.325290 9.250072 25 C 5.020586 4.465698 7.293789 5.718822 5.223058 26 C 9.150990 9.208900 2.513323 10.519445 10.575217 27 C 8.235291 7.734098 2.493393 9.534306 9.097788 28 C 10.363825 10.225497 3.785471 11.725245 11.604834 29 C 9.562032 8.914374 3.773412 10.846829 10.270447 30 C 10.556531 10.100889 4.284594 11.882205 11.474014 31 C 11.908506 11.329094 5.712534 13.221236 12.694026 32 H 2.756801 3.869887 4.311409 3.985172 4.837928 33 H 4.160783 4.513329 3.666193 5.495460 5.773337 34 H 2.921065 4.136858 4.824999 4.197403 5.136302 35 H 4.566252 3.867280 4.152100 5.579998 5.008198 36 H 3.362227 3.040880 5.376198 4.141813 3.873237 37 H 4.542889 4.659142 4.302534 5.502070 5.598804 38 H 4.063708 2.940256 4.990145 5.125136 4.264803 39 H 3.351082 1.081219 6.697508 3.865952 2.141013 40 H 2.152842 3.866444 8.684745 1.081736 3.410232 41 H 3.838048 2.163832 8.985199 3.400551 1.082245 42 H 3.775679 4.844962 7.131670 4.479527 5.427854 43 H 7.604751 8.382000 2.217529 8.940452 9.628816 44 H 5.914191 5.036160 7.997798 6.515348 5.706954 45 H 9.233854 9.558593 2.744018 10.606790 10.901533 46 H 7.522853 6.827562 2.688902 8.772695 8.172407 47 H 11.268213 11.230196 4.656013 12.639590 12.609836 48 H 9.931959 9.034311 4.638562 11.162423 10.355955 21 22 23 24 25 21 C 0.000000 22 C 6.902504 0.000000 23 C 5.169134 8.879273 0.000000 24 C 7.864179 2.540146 9.867239 0.000000 25 C 2.101870 7.697938 5.779756 7.997507 0.000000 26 C 8.789732 3.025225 11.139112 1.405672 8.984605 27 C 8.176545 3.783802 9.886366 1.404761 7.977732 28 C 9.856531 4.409217 12.263573 2.429857 9.839087 29 C 9.312016 4.964352 11.133244 2.430242 8.924986 30 C 10.101715 5.223358 12.268776 2.810621 9.818160 31 C 11.337317 6.626964 13.549882 4.238571 10.906276 32 H 4.998842 4.211922 4.852860 5.697066 6.105801 33 H 3.196715 3.860150 6.152422 4.706663 3.874924 34 H 2.649358 4.640992 5.128640 6.097756 4.152324 35 H 6.468153 4.915652 5.732752 4.962364 6.614318 36 H 6.224161 5.796894 4.327797 6.436573 6.694305 37 H 7.056862 4.633894 5.942552 5.364457 7.668481 38 H 3.716098 5.718725 5.167822 5.697394 3.196240 39 H 4.741948 7.347992 3.363718 7.531394 4.388198 40 H 5.149802 8.529002 2.161082 10.029063 6.464989 41 H 5.857458 9.478953 2.144786 9.925621 5.686678 42 H 1.078904 6.969463 5.243325 8.249976 3.158447 43 H 7.640492 1.078150 9.845525 2.947360 8.504512 44 H 3.144797 8.514779 6.393011 8.561159 1.079292 45 H 8.830510 2.726917 11.344886 2.165333 9.246184 46 H 7.696422 4.058891 9.025045 2.149901 7.411626 47 H 10.634072 5.063043 13.229810 3.409713 10.669689 48 H 9.726240 5.904384 11.319502 3.410213 9.135367 26 27 28 29 30 26 C 0.000000 27 C 2.414743 0.000000 28 C 1.385593 2.789821 0.000000 29 C 2.789803 1.387182 2.427165 0.000000 30 C 2.415147 2.415120 1.404479 1.402825 0.000000 31 C 3.720518 3.721401 2.454545 2.454045 1.427951 32 H 6.817602 6.161668 8.089732 7.543750 8.414886 33 H 5.690609 5.142951 6.822961 6.372095 7.126076 34 H 7.047365 6.655444 8.289446 7.958454 8.701341 35 H 6.337474 4.713856 7.278321 5.912163 7.102760 36 H 7.760698 6.384950 8.823925 7.636851 8.776631 37 H 6.590420 5.486190 7.678451 6.750830 7.754924 38 H 6.950657 5.469553 7.831672 6.546591 7.661313 39 H 8.885895 7.205880 9.796645 8.295717 9.540036 40 H 11.164813 10.343576 12.417936 11.682623 12.663185 41 H 11.278970 9.642600 12.237604 10.741129 11.999328 42 H 9.112557 8.711501 10.257404 9.902086 10.626032 43 H 2.915734 4.323971 4.250220 5.321949 5.298342 44 H 9.540550 8.401806 10.283636 9.231945 10.147047 45 H 1.082514 3.403404 2.127222 3.872177 3.387912 46 H 3.394073 1.081424 3.871233 2.141688 3.395505 47 H 2.144369 3.872525 1.082709 3.408797 2.159558 48 H 3.872643 2.146122 3.409033 1.082841 2.157934 31 32 33 34 35 31 C 0.000000 32 H 9.815930 0.000000 33 H 8.449022 3.258150 0.000000 34 H 10.067212 2.636809 1.772151 0.000000 35 H 8.344377 3.059263 4.296785 4.782843 0.000000 36 H 10.058612 2.489687 4.737642 4.556305 1.773180 37 H 9.062408 2.465519 4.862207 4.900653 1.770949 38 H 8.836910 4.055922 2.615955 3.478796 3.521004 39 H 10.700575 4.334893 4.558368 4.597682 3.579865 40 H 14.028124 4.508301 6.171091 4.679109 6.444849 41 H 13.158845 5.813966 6.623552 6.131666 5.565609 42 H 11.906464 4.959596 3.581450 2.550625 6.894050 43 H 6.630881 5.139908 4.707434 5.424726 5.966564 44 H 11.140475 7.040835 4.769741 5.203620 7.221055 45 H 4.579834 6.847077 5.790685 6.982658 6.827099 46 H 4.593050 5.607479 4.774669 6.241077 3.802937 47 H 2.678429 8.961895 7.651192 9.076562 8.313464 48 H 2.677950 8.073086 6.928518 8.535757 6.094862 36 37 38 39 40 36 H 0.000000 37 H 1.768175 0.000000 38 H 4.031799 4.842899 0.000000 39 H 3.211199 4.744165 2.452182 0.000000 40 H 4.936315 6.139988 6.102099 4.947626 0.000000 41 H 4.543409 6.305319 4.805983 2.485928 4.298555 42 H 6.475373 7.226313 4.540598 5.390573 4.779907 43 H 6.823286 5.584534 6.717905 8.407976 9.362033 44 H 7.394456 8.425091 3.725769 4.796539 7.296144 45 H 8.090602 6.860050 7.402654 9.346623 11.164582 46 H 5.525975 4.802088 4.679304 6.245444 9.632633 47 H 9.821763 8.624094 8.815304 10.828546 13.294135 48 H 7.861521 7.114953 6.704803 8.312949 12.054421 41 42 43 44 45 41 H 0.000000 42 H 6.294812 0.000000 43 H 10.521157 7.635007 0.000000 44 H 5.990037 4.172295 9.322332 0.000000 45 H 11.677667 9.034256 2.253888 9.879797 0.000000 46 H 8.666885 8.284556 4.804398 7.817380 4.298974 47 H 13.265925 10.989714 4.693097 11.115621 2.446398 48 H 10.724090 10.396942 6.341738 9.337738 4.954998 46 47 48 46 H 0.000000 47 H 4.953938 0.000000 48 H 2.469268 4.304736 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): 0.2700524 0.0614226 0.0587174 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 3072.5074003197 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= 1.23D-06 NBF= 1066 NBsUse= 1059 1.00D-06 EigRej= 7.31D-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= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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= 42435363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1095. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 1638 722. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1095. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2557 2101. Error on total polarization charges = 0.02268 SCF Done: E(RB3LYP) = -1795.87082297 A.U. after 15 cycles NFock= 15 Conv=0.43D-08 -V/T= 2.0035 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 0.14548597D+03 NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 32.6130, EpsInf= 1.7657) Inv3: Mode=1 IEnd= 42435363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1095. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 1638 722. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1095. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2557 2101. 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 2 New state 4 was old state 7 New state 5 was old state 4 New state 7 was old state 8 New state 8 was old state 9 New state 9 was old state 16 New state 10 was old state 17 Iteration 2 Dimension 60 NMult 40 NNew 20 New state 5 was old state 7 New state 6 was old state 5 New state 7 was old state 6 Iteration 3 Dimension 80 NMult 60 NNew 20 Iteration 4 Dimension 100 NMult 80 NNew 20 Iteration 5 Dimension 120 NMult 100 NNew 20 Iteration 6 Dimension 134 NMult 120 NNew 14 Iteration 7 Dimension 138 NMult 134 NNew 4 *********************************************************************** Excited states from singles matrix: *********************************************************************** Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 2.3515 0.6771 -1.0894 7.1749 0.7025 2 0.6120 -0.0276 0.2721 0.4493 0.0493 3 -0.7195 -0.1430 0.1392 0.5576 0.0640 4 0.6855 -0.0691 0.0572 0.4780 0.0563 5 0.3726 0.0341 -0.0845 0.1471 0.0174 6 0.5335 0.0928 -0.1595 0.3187 0.0394 7 0.2088 -0.0629 0.2036 0.0890 0.0111 8 0.7190 0.2285 -0.7156 1.0813 0.1377 9 -0.1135 0.0125 0.0109 0.0132 0.0017 10 -0.2589 0.0322 0.0020 0.0681 0.0088 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 -0.3452 -0.0995 0.1600 0.1546 0.7020 2 -0.1002 0.0049 -0.0450 0.0121 0.0490 3 0.1238 0.0248 -0.0238 0.0165 0.0639 4 -0.1214 0.0123 -0.0111 0.0150 0.0567 5 -0.0665 -0.0054 0.0151 0.0047 0.0175 6 -0.0991 -0.0173 0.0296 0.0110 0.0395 7 -0.0392 0.0117 -0.0387 0.0032 0.0113 8 -0.1375 -0.0436 0.1366 0.0395 0.1377 9 0.0211 0.0006 -0.0020 0.0004 0.0016 10 0.0505 -0.0077 -0.0018 0.0026 0.0090 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 -0.1457 -1.4984 -1.1882 2 0.2207 -0.4697 -0.3030 3 -0.0784 0.3622 0.3858 4 0.1984 -0.8112 -0.3533 5 -0.1462 -0.3847 -0.1868 6 0.0633 -0.5344 -0.3440 7 -0.0211 -0.0082 -0.0381 8 0.1221 -2.0115 -0.6558 9 0.1844 -0.0698 -0.1395 10 -0.0696 -0.1953 0.2908 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 -5.2155 0.3223 0.4790 -0.6042 1.1173 -0.2985 2 -0.4690 0.0413 -0.2021 0.0282 -0.0349 0.1672 3 1.3688 -0.0904 -0.0239 0.1387 -0.3291 0.0223 4 0.2692 0.0576 -0.4307 0.0411 0.6990 0.2940 5 -0.6827 0.0041 0.0026 -0.0462 0.2124 0.0678 6 -1.1604 0.0790 -0.0205 -0.1399 0.3776 0.0068 7 0.2090 -0.0444 0.1092 -0.0207 0.1441 0.0142 8 -1.5003 0.1487 0.0055 -0.2645 1.4141 -0.0792 9 0.3480 0.0717 -0.0033 -0.0082 0.2390 0.0119 10 1.0851 -0.1262 0.0739 0.1272 0.3820 0.0064 <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 -63.8115 144.2784 -35.6984 14.9228 89.29 2 22.0437 -51.4942 -16.8279 -15.4261 99.37 3 9.5559 -26.3491 -23.9313 -13.5749 98.29 4 -30.2739 -110.8793 20.4475 -40.2352 105.75 5 -0.5915 6.1329 30.1275 11.8896 73.13 6 2.7960 -24.7478 -5.4892 -9.1470 96.17 7 0.9393 1.7826 5.6153 2.7791 27.89 8 44.1553 -109.8740 -2.9577 -22.8921 92.53 9 0.2117 8.0654 6.8423 5.0398 36.23 10 6.7214 -6.3630 -9.6172 -3.0862 98.00 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) 1 242.3166 717.4600 -915.3656 14.8036 2 -95.5309 -9.1597 58.2882 -15.4675 3 -39.9081 36.6377 -37.9748 -13.7484 4 -96.1928 -39.6456 14.3003 -40.5127 5 38.5211 9.2654 -11.1630 12.2078 6 -23.8733 35.0704 -38.8003 -9.2011 7 3.1137 -0.3659 5.4879 2.7452 8 -62.1025 325.0992 -331.8367 -22.9467 9 14.8054 0.6175 1.0747 5.4992 10 -12.7440 4.4509 -0.4205 -2.9045 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.8117 -0.0674 -0.1743 1.0534 0.7022 2 -0.0613 -0.0001 -0.0123 0.0737 0.0491 3 -0.0891 -0.0035 -0.0033 0.0960 0.0640 4 -0.0832 -0.0009 -0.0006 0.0847 0.0565 5 -0.0248 -0.0002 -0.0013 0.0262 0.0175 6 -0.0528 -0.0016 -0.0047 0.0592 0.0394 7 -0.0082 -0.0007 -0.0079 0.0168 0.0112 8 -0.0988 -0.0100 -0.0977 0.2065 0.1377 9 -0.0024 0.0000 -0.0000 0.0024 0.0016 10 -0.0131 -0.0002 -0.0000 0.0133 0.0089 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 3.9962 eV 310.25 nm f=0.7025 =0.000 113 -> 114 0.69940 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-DFT) = -1795.72396460 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 4.4757 eV 277.01 nm f=0.0493 =0.000 110 -> 114 -0.35500 113 -> 115 0.56497 113 -> 117 0.17149 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 4.6846 eV 264.66 nm f=0.0640 =0.000 108 -> 114 0.10780 109 -> 114 0.14337 112 -> 114 0.67266 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 4.8075 eV 257.90 nm f=0.0563 =0.000 107 -> 114 0.14382 109 -> 114 -0.13064 110 -> 114 0.37885 113 -> 115 0.37928 113 -> 116 0.10454 113 -> 117 -0.34384 113 -> 118 -0.13503 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 4.8403 eV 256.15 nm f=0.0174 =0.000 106 -> 114 0.12311 108 -> 114 0.28231 109 -> 114 0.56057 110 -> 114 0.14377 112 -> 114 -0.19224 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 5.0470 eV 245.66 nm f=0.0394 =0.000 111 -> 114 0.68808 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 5.0914 eV 243.52 nm f=0.0111 =0.000 111 -> 118 0.12141 112 -> 116 0.19251 113 -> 116 0.63820 113 -> 117 0.12004 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 5.1965 eV 238.59 nm f=0.1377 =0.000 107 -> 114 -0.31851 108 -> 114 -0.25307 110 -> 114 0.37140 111 -> 114 -0.11102 113 -> 115 0.12475 113 -> 116 -0.10404 113 -> 117 0.32528 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 5.2584 eV 235.78 nm f=0.0017 =0.000 111 -> 118 0.10845 112 -> 116 0.20898 113 -> 117 0.10449 113 -> 118 -0.24535 113 -> 119 0.12408 113 -> 120 0.51660 113 -> 121 0.10348 113 -> 122 -0.15407 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 5.2759 eV 235.00 nm f=0.0088 =0.000 107 -> 114 0.10635 108 -> 114 0.17023 111 -> 115 0.10421 111 -> 117 -0.14147 111 -> 118 0.18210 112 -> 115 0.10084 112 -> 116 0.36223 113 -> 116 -0.19847 113 -> 117 0.13314 113 -> 119 -0.23800 113 -> 120 -0.29772 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.89631 -24.71141 -24.70660 -19.13425 -14.42096 Alpha occ. eigenvalues -- -14.36042 -14.32726 -14.32678 -14.32487 -10.28263 Alpha occ. eigenvalues -- -10.27872 -10.27155 -10.25512 -10.25320 -10.23786 Alpha occ. eigenvalues -- -10.23625 -10.22852 -10.22845 -10.22704 -10.21584 Alpha occ. eigenvalues -- -10.21429 -10.20969 -10.20605 -10.20464 -10.20405 Alpha occ. eigenvalues -- -10.19993 -10.19849 -10.19678 -10.19327 -10.19314 Alpha occ. eigenvalues -- -10.16758 -7.98159 -5.94424 -5.94071 -5.93813 Alpha occ. eigenvalues -- -1.24712 -1.24280 -1.10248 -1.04652 -0.98307 Alpha occ. eigenvalues -- -0.92916 -0.92573 -0.89118 -0.88869 -0.86555 Alpha occ. eigenvalues -- -0.83406 -0.81418 -0.80908 -0.78327 -0.77678 Alpha occ. eigenvalues -- -0.77497 -0.75609 -0.73811 -0.68378 -0.66853 Alpha occ. eigenvalues -- -0.65143 -0.64963 -0.64919 -0.63756 -0.61939 Alpha occ. eigenvalues -- -0.61286 -0.59870 -0.58150 -0.57153 -0.55803 Alpha occ. eigenvalues -- -0.55277 -0.54640 -0.53455 -0.52660 -0.51176 Alpha occ. eigenvalues -- -0.50826 -0.49787 -0.49022 -0.48738 -0.48272 Alpha occ. eigenvalues -- -0.47647 -0.46890 -0.46328 -0.45927 -0.45225 Alpha occ. eigenvalues -- -0.45081 -0.44655 -0.44446 -0.44113 -0.43712 Alpha occ. eigenvalues -- -0.42534 -0.41474 -0.41344 -0.40684 -0.40107 Alpha occ. eigenvalues -- -0.39229 -0.38955 -0.38309 -0.38130 -0.37815 Alpha occ. eigenvalues -- -0.37481 -0.37397 -0.37065 -0.36528 -0.35999 Alpha occ. eigenvalues -- -0.35111 -0.34052 -0.31685 -0.30818 -0.30582 Alpha occ. eigenvalues -- -0.30383 -0.29462 -0.28913 -0.28554 -0.28167 Alpha occ. eigenvalues -- -0.27716 -0.26490 -0.23942 Alpha virt. eigenvalues -- -0.07949 -0.04757 -0.03668 -0.03158 -0.02509 Alpha virt. eigenvalues -- -0.02351 -0.01194 -0.00969 -0.00096 0.00334 Alpha virt. eigenvalues -- 0.00703 0.00745 0.01173 0.01285 0.01391 Alpha virt. eigenvalues -- 0.01672 0.02218 0.02375 0.02539 0.02664 Alpha virt. eigenvalues -- 0.03127 0.03258 0.03981 0.04364 0.04517 Alpha virt. eigenvalues -- 0.04657 0.04993 0.05081 0.05237 0.05907 Alpha virt. eigenvalues -- 0.06232 0.06592 0.06863 0.07167 0.07403 Alpha virt. eigenvalues -- 0.07505 0.07739 0.08155 0.08377 0.08759 Alpha virt. eigenvalues -- 0.08947 0.09180 0.09458 0.09705 0.10291 Alpha virt. eigenvalues -- 0.10464 0.10519 0.10674 0.10944 0.11156 Alpha virt. eigenvalues -- 0.11183 0.11513 0.11727 0.11878 0.12112 Alpha virt. eigenvalues -- 0.12149 0.12264 0.12400 0.12598 0.12717 Alpha virt. eigenvalues -- 0.12804 0.12921 0.13072 0.13350 0.13581 Alpha virt. eigenvalues -- 0.13689 0.13762 0.14160 0.14343 0.14661 Alpha virt. eigenvalues -- 0.14832 0.15039 0.15278 0.15478 0.15629 Alpha virt. eigenvalues -- 0.15810 0.16053 0.16278 0.16405 0.16574 Alpha virt. eigenvalues -- 0.16641 0.17073 0.17255 0.17402 0.17549 Alpha virt. eigenvalues -- 0.17723 0.17970 0.18180 0.18498 0.18762 Alpha virt. eigenvalues -- 0.18883 0.19169 0.19294 0.19460 0.19660 Alpha virt. eigenvalues -- 0.20027 0.20220 0.20544 0.20660 0.20840 Alpha virt. eigenvalues -- 0.21304 0.21551 0.21877 0.22132 0.22221 Alpha virt. eigenvalues -- 0.22494 0.22691 0.22859 0.23080 0.23318 Alpha virt. eigenvalues -- 0.23702 0.23772 0.23792 0.24228 0.24413 Alpha virt. eigenvalues -- 0.24477 0.24914 0.25211 0.25368 0.25517 Alpha virt. eigenvalues -- 0.25725 0.25871 0.26000 0.26274 0.26395 Alpha virt. eigenvalues -- 0.26642 0.26885 0.27129 0.27251 0.27518 Alpha virt. eigenvalues -- 0.27558 0.27774 0.27871 0.28215 0.28651 Alpha virt. eigenvalues -- 0.28815 0.28905 0.29231 0.29563 0.29895 Alpha virt. eigenvalues -- 0.29990 0.30199 0.30300 0.30659 0.30908 Alpha virt. eigenvalues -- 0.31122 0.31628 0.31660 0.31983 0.32266 Alpha virt. eigenvalues -- 0.32586 0.32846 0.33140 0.33739 0.33794 Alpha virt. eigenvalues -- 0.34168 0.34284 0.34416 0.34680 0.35097 Alpha virt. eigenvalues -- 0.35502 0.35529 0.36001 0.36250 0.36345 Alpha virt. eigenvalues -- 0.36974 0.37125 0.37241 0.37468 0.38357 Alpha virt. eigenvalues -- 0.38490 0.38882 0.38982 0.39197 0.39694 Alpha virt. eigenvalues -- 0.39873 0.39942 0.40394 0.40504 0.40719 Alpha virt. eigenvalues -- 0.41251 0.41536 0.41780 0.41836 0.42291 Alpha virt. eigenvalues -- 0.42808 0.43004 0.43180 0.43412 0.43701 Alpha virt. eigenvalues -- 0.44384 0.44810 0.44959 0.45240 0.45530 Alpha virt. eigenvalues -- 0.45887 0.46054 0.46501 0.46698 0.47281 Alpha virt. eigenvalues -- 0.47366 0.47529 0.48127 0.48261 0.48539 Alpha virt. eigenvalues -- 0.49252 0.49479 0.49771 0.49988 0.50370 Alpha virt. eigenvalues -- 0.51016 0.51387 0.51783 0.51793 0.52288 Alpha virt. eigenvalues -- 0.53029 0.53299 0.53527 0.53824 0.54243 Alpha virt. eigenvalues -- 0.54567 0.54743 0.55138 0.55183 0.55671 Alpha virt. eigenvalues -- 0.56028 0.56104 0.56758 0.56978 0.57431 Alpha virt. eigenvalues -- 0.57711 0.58065 0.58292 0.58529 0.58710 Alpha virt. eigenvalues -- 0.58825 0.59864 0.60362 0.60561 0.60771 Alpha virt. eigenvalues -- 0.60891 0.61122 0.61885 0.61932 0.62267 Alpha virt. eigenvalues -- 0.62590 0.63144 0.63236 0.63810 0.63933 Alpha virt. eigenvalues -- 0.64890 0.65041 0.65255 0.65519 0.65727 Alpha virt. eigenvalues -- 0.66205 0.66436 0.66683 0.67145 0.67460 Alpha virt. eigenvalues -- 0.67763 0.67868 0.68033 0.68138 0.68705 Alpha virt. eigenvalues -- 0.69112 0.69310 0.69848 0.70183 0.70526 Alpha virt. eigenvalues -- 0.71125 0.71417 0.71794 0.72144 0.72344 Alpha virt. eigenvalues -- 0.72719 0.72957 0.72989 0.73634 0.73967 Alpha virt. eigenvalues -- 0.74199 0.74501 0.74889 0.75135 0.75516 Alpha virt. eigenvalues -- 0.75872 0.76030 0.76221 0.76441 0.76830 Alpha virt. eigenvalues -- 0.77000 0.77501 0.77575 0.77936 0.78057 Alpha virt. eigenvalues -- 0.78562 0.79181 0.79456 0.79637 0.79923 Alpha virt. eigenvalues -- 0.80091 0.80411 0.80587 0.81721 0.81957 Alpha virt. eigenvalues -- 0.82336 0.82635 0.82878 0.83398 0.83728 Alpha virt. eigenvalues -- 0.83880 0.84095 0.84648 0.84825 0.85693 Alpha virt. eigenvalues -- 0.86071 0.86480 0.86630 0.86927 0.87312 Alpha virt. eigenvalues -- 0.87828 0.88106 0.88313 0.88646 0.88671 Alpha virt. eigenvalues -- 0.89121 0.89465 0.89980 0.90252 0.90494 Alpha virt. eigenvalues -- 0.90837 0.91050 0.91313 0.91676 0.91864 Alpha virt. eigenvalues -- 0.91980 0.92809 0.93069 0.93217 0.93880 Alpha virt. eigenvalues -- 0.94177 0.94375 0.94737 0.95065 0.95536 Alpha virt. eigenvalues -- 0.95732 0.96075 0.96540 0.96694 0.97022 Alpha virt. eigenvalues -- 0.97418 0.97843 0.98429 0.98806 0.99134 Alpha virt. eigenvalues -- 0.99733 1.00004 1.00545 1.00669 1.00831 Alpha virt. eigenvalues -- 1.01480 1.01772 1.01941 1.02491 1.03296 Alpha virt. eigenvalues -- 1.03715 1.04399 1.04664 1.05145 1.05334 Alpha virt. eigenvalues -- 1.05706 1.06482 1.06546 1.07409 1.08197 Alpha virt. eigenvalues -- 1.08581 1.08950 1.08998 1.09680 1.10206 Alpha virt. eigenvalues -- 1.10766 1.11262 1.12003 1.12550 1.12778 Alpha virt. eigenvalues -- 1.12891 1.13745 1.14394 1.14796 1.14974 Alpha virt. eigenvalues -- 1.15686 1.15895 1.16195 1.16912 1.17804 Alpha virt. eigenvalues -- 1.18420 1.18830 1.19378 1.19730 1.20043 Alpha virt. eigenvalues -- 1.20399 1.20827 1.21250 1.21896 1.22398 Alpha virt. eigenvalues -- 1.22726 1.22858 1.23836 1.24557 1.24968 Alpha virt. eigenvalues -- 1.25701 1.25844 1.26594 1.27355 1.27547 Alpha virt. eigenvalues -- 1.27930 1.28190 1.28681 1.29201 1.29406 Alpha virt. eigenvalues -- 1.30411 1.30575 1.31903 1.32418 1.32480 Alpha virt. eigenvalues -- 1.33419 1.33874 1.34151 1.34872 1.35577 Alpha virt. eigenvalues -- 1.35813 1.36724 1.37287 1.37689 1.38358 Alpha virt. eigenvalues -- 1.38936 1.39312 1.40961 1.41344 1.41966 Alpha virt. eigenvalues -- 1.42177 1.42307 1.42897 1.43267 1.43445 Alpha virt. eigenvalues -- 1.43822 1.44975 1.45144 1.45318 1.45780 Alpha virt. eigenvalues -- 1.46744 1.46941 1.47231 1.48029 1.48948 Alpha virt. eigenvalues -- 1.50164 1.51272 1.51657 1.51874 1.52517 Alpha virt. eigenvalues -- 1.53162 1.53298 1.53752 1.54302 1.54674 Alpha virt. eigenvalues -- 1.55985 1.56541 1.56912 1.58202 1.58830 Alpha virt. eigenvalues -- 1.59161 1.59764 1.60575 1.61105 1.62065 Alpha virt. eigenvalues -- 1.62414 1.63278 1.64749 1.65436 1.66485 Alpha virt. eigenvalues -- 1.66611 1.67578 1.68511 1.68973 1.70123 Alpha virt. eigenvalues -- 1.70733 1.72137 1.72432 1.73506 1.73769 Alpha virt. eigenvalues -- 1.74760 1.75905 1.76351 1.76971 1.77750 Alpha virt. eigenvalues -- 1.77901 1.79283 1.79766 1.80120 1.80824 Alpha virt. eigenvalues -- 1.82528 1.83151 1.83914 1.85402 1.85778 Alpha virt. eigenvalues -- 1.87373 1.87600 1.88399 1.89732 1.90382 Alpha virt. eigenvalues -- 1.90580 1.91417 1.92199 1.92582 1.94231 Alpha virt. eigenvalues -- 1.94545 1.94914 1.96542 1.97125 1.97769 Alpha virt. eigenvalues -- 1.98451 1.99965 2.00759 2.01320 2.01704 Alpha virt. eigenvalues -- 2.02754 2.03026 2.04209 2.04676 2.05966 Alpha virt. eigenvalues -- 2.06712 2.07721 2.08202 2.08764 2.09682 Alpha virt. eigenvalues -- 2.10770 2.11273 2.12739 2.13833 2.15784 Alpha virt. eigenvalues -- 2.16430 2.16584 2.17992 2.18586 2.19873 Alpha virt. eigenvalues -- 2.21444 2.23017 2.23862 2.24909 2.25412 Alpha virt. eigenvalues -- 2.26939 2.27299 2.28541 2.29406 2.30122 Alpha virt. eigenvalues -- 2.31856 2.32915 2.34123 2.34694 2.35719 Alpha virt. eigenvalues -- 2.36794 2.37831 2.38484 2.39598 2.41666 Alpha virt. eigenvalues -- 2.42025 2.43274 2.45746 2.45857 2.46770 Alpha virt. eigenvalues -- 2.47603 2.48589 2.48884 2.49511 2.51176 Alpha virt. eigenvalues -- 2.52255 2.52587 2.55066 2.55473 2.56309 Alpha virt. eigenvalues -- 2.57172 2.57867 2.57908 2.60695 2.61784 Alpha virt. eigenvalues -- 2.62709 2.63466 2.64712 2.66154 2.66449 Alpha virt. eigenvalues -- 2.68430 2.70977 2.73492 2.74725 2.76019 Alpha virt. eigenvalues -- 2.76916 2.77875 2.78845 2.80333 2.81629 Alpha virt. eigenvalues -- 2.82863 2.84152 2.85330 2.86211 2.86630 Alpha virt. eigenvalues -- 2.87834 2.88069 2.88707 2.89330 2.89689 Alpha virt. eigenvalues -- 2.90029 2.92370 2.92909 2.93494 2.94027 Alpha virt. eigenvalues -- 2.94669 2.95047 2.95719 2.97324 2.98328 Alpha virt. eigenvalues -- 2.98970 3.00994 3.01773 3.02636 3.03786 Alpha virt. eigenvalues -- 3.06102 3.06696 3.08125 3.08625 3.09379 Alpha virt. eigenvalues -- 3.11076 3.11357 3.12327 3.12844 3.13768 Alpha virt. eigenvalues -- 3.14116 3.14416 3.15616 3.16823 3.17147 Alpha virt. eigenvalues -- 3.17463 3.18218 3.20095 3.21521 3.22440 Alpha virt. eigenvalues -- 3.22776 3.23228 3.23664 3.25904 3.26113 Alpha virt. eigenvalues -- 3.26725 3.28543 3.29104 3.29970 3.30791 Alpha virt. eigenvalues -- 3.31604 3.32256 3.33078 3.33794 3.33911 Alpha virt. eigenvalues -- 3.34981 3.35362 3.36666 3.37339 3.37802 Alpha virt. eigenvalues -- 3.38551 3.38868 3.39583 3.39829 3.40933 Alpha virt. eigenvalues -- 3.41426 3.41729 3.42274 3.42602 3.43391 Alpha virt. eigenvalues -- 3.44209 3.44517 3.45036 3.45366 3.45838 Alpha virt. eigenvalues -- 3.46471 3.47319 3.47949 3.48134 3.48697 Alpha virt. eigenvalues -- 3.48829 3.49360 3.50025 3.50650 3.51342 Alpha virt. eigenvalues -- 3.52322 3.54139 3.54820 3.55034 3.55786 Alpha virt. eigenvalues -- 3.56867 3.57124 3.57851 3.58529 3.58965 Alpha virt. eigenvalues -- 3.59537 3.59691 3.60014 3.60633 3.61666 Alpha virt. eigenvalues -- 3.61898 3.62812 3.63130 3.63646 3.64622 Alpha virt. eigenvalues -- 3.65295 3.65573 3.65776 3.66169 3.66503 Alpha virt. eigenvalues -- 3.66940 3.67748 3.68107 3.68734 3.69387 Alpha virt. eigenvalues -- 3.69964 3.70310 3.70723 3.72253 3.72836 Alpha virt. eigenvalues -- 3.73784 3.74014 3.74666 3.75795 3.76502 Alpha virt. eigenvalues -- 3.76997 3.77418 3.78229 3.79043 3.79643 Alpha virt. eigenvalues -- 3.81517 3.82354 3.83090 3.83218 3.84054 Alpha virt. eigenvalues -- 3.84314 3.85386 3.86090 3.87306 3.88007 Alpha virt. eigenvalues -- 3.89102 3.89226 3.90470 3.91110 3.91756 Alpha virt. eigenvalues -- 3.93070 3.94991 3.96174 3.96875 3.97113 Alpha virt. eigenvalues -- 3.97860 3.99304 4.00228 4.01317 4.02737 Alpha virt. eigenvalues -- 4.03680 4.04973 4.05498 4.06416 4.06666 Alpha virt. eigenvalues -- 4.07184 4.07652 4.09083 4.09945 4.11808 Alpha virt. eigenvalues -- 4.12479 4.13577 4.15165 4.15498 4.16341 Alpha virt. eigenvalues -- 4.17549 4.18806 4.20502 4.21259 4.23123 Alpha virt. eigenvalues -- 4.24042 4.25547 4.26072 4.28918 4.31647 Alpha virt. eigenvalues -- 4.37537 4.38579 4.39811 4.42903 4.49918 Alpha virt. eigenvalues -- 4.51288 4.52575 4.54753 4.55876 4.56804 Alpha virt. eigenvalues -- 4.62869 4.67503 4.68300 4.75534 4.79433 Alpha virt. eigenvalues -- 4.79921 4.81019 4.82051 4.83036 4.85570 Alpha virt. eigenvalues -- 4.86719 4.94292 5.00142 5.01691 5.02381 Alpha virt. eigenvalues -- 5.03287 5.05132 5.06688 5.07313 5.09467 Alpha virt. eigenvalues -- 5.11481 5.12674 5.13092 5.17902 5.18480 Alpha virt. eigenvalues -- 5.22489 5.24668 5.26093 5.27265 5.28594 Alpha virt. eigenvalues -- 5.31945 5.33999 5.39027 5.40102 5.45417 Alpha virt. eigenvalues -- 5.52923 5.53736 5.56648 5.64456 5.65317 Alpha virt. eigenvalues -- 5.75833 5.77622 5.91178 5.95013 6.34058 Alpha virt. eigenvalues -- 6.43898 6.48993 6.61186 6.72766 6.83965 Alpha virt. eigenvalues -- 6.98895 7.08385 7.18649 7.24927 7.48454 Alpha virt. eigenvalues -- 8.16072 8.25513 8.26857 8.27443 8.28710 Alpha virt. eigenvalues -- 8.30321 8.32280 8.32807 8.34955 8.37760 Alpha virt. eigenvalues -- 8.39302 8.42105 8.42600 8.43105 8.43301 Alpha virt. eigenvalues -- 8.47714 8.48956 8.49691 8.51128 8.51641 Alpha virt. eigenvalues -- 8.52644 8.53430 8.53580 8.54533 8.56184 Alpha virt. eigenvalues -- 8.56249 8.56698 8.58335 8.58670 8.60469 Alpha virt. eigenvalues -- 8.61764 8.66126 8.66511 8.70284 8.71311 Alpha virt. eigenvalues -- 8.71522 8.72658 8.75025 8.75210 8.76985 Alpha virt. eigenvalues -- 8.77131 8.78134 8.78966 8.79515 8.80793 Alpha virt. eigenvalues -- 8.82180 8.83742 8.88422 8.88885 8.93030 Alpha virt. eigenvalues -- 8.94370 8.97260 9.06845 9.15992 9.17104 Alpha virt. eigenvalues -- 9.18863 9.25192 9.25905 9.50389 9.55407 Alpha virt. eigenvalues -- 9.75334 9.77921 17.35509 17.77513 17.86159 Alpha virt. eigenvalues -- 23.71568 23.72115 23.87173 23.92120 23.97584 Alpha virt. eigenvalues -- 24.00581 24.01742 24.02573 24.03956 24.05866 Alpha virt. eigenvalues -- 24.07027 24.07314 24.09297 24.11210 24.14870 Alpha virt. eigenvalues -- 24.16161 24.17943 24.18771 24.21151 24.24505 Alpha virt. eigenvalues -- 24.26194 24.28545 35.59967 35.62312 35.72631 Alpha virt. eigenvalues -- 35.77289 35.88402 50.15821 66.84866 66.90262 Alpha virt. eigenvalues -- 189.38421 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 18.548875 -0.006213 0.000018 -0.006006 -0.054474 -0.015145 2 F -0.006213 9.254320 -0.001294 -0.002745 -0.006652 0.000276 3 F 0.000018 -0.001294 9.374950 0.000013 0.000033 -0.000001 4 O -0.006006 -0.002745 0.000013 8.404050 -0.048216 0.007578 5 N -0.054474 -0.006652 0.000033 -0.048216 6.691740 0.002732 6 N -0.015145 0.000276 -0.000001 0.007578 0.002732 7.107320 7 N -0.013307 0.001863 -0.000023 0.036002 0.134668 0.001946 8 N -0.001021 0.000995 0.000079 -0.002408 0.046295 -0.000095 9 N 0.000056 -0.000000 0.000000 -0.000000 0.000000 0.000012 10 C -0.440396 -0.116922 -0.000365 0.402192 -0.047182 -0.154228 11 C 0.382279 -0.086807 0.000647 -0.188991 -0.140013 -0.260363 12 C 0.840024 0.040962 0.001836 -0.081477 -0.805152 0.170016 13 C -0.185876 -0.051445 0.006666 -0.053280 0.182533 0.013534 14 C -0.034319 0.010163 -0.000511 0.086698 -0.010065 0.027986 15 C -1.845766 0.020611 0.000038 0.033476 -0.034878 0.286098 16 C -0.113067 0.273462 -0.024546 0.033804 0.164326 0.009598 17 C -0.058388 0.017952 -0.081480 -0.141493 0.209981 -0.002229 18 C 2.052392 0.003184 -0.000001 -0.081462 -0.038761 0.052758 19 C -0.021327 -0.047805 -0.149254 0.016685 0.027026 0.001435 20 C 0.006432 -0.001054 -0.129803 0.048866 -0.040483 -0.000073 21 C 0.012754 -0.016567 -0.000939 -0.020118 0.386678 0.009091 22 C -2.151411 -0.003755 -0.000001 0.016019 0.017336 0.008998 23 C -0.010527 0.045231 0.375907 0.012870 0.064533 -0.000595 24 C 0.282918 0.000198 -0.000000 -0.013263 0.001439 -0.149868 25 C -0.000902 -0.002765 -0.000010 0.024589 -0.132430 0.000166 26 C -0.226337 0.000028 -0.000000 -0.002712 -0.001235 0.021206 27 C 0.178576 -0.000030 -0.000000 0.004858 -0.001066 0.073631 28 C 0.021672 0.000002 0.000000 -0.000333 -0.000234 0.007436 29 C -0.021415 -0.000007 -0.000000 0.005263 0.000068 0.010054 30 C -0.041686 0.000000 -0.000000 0.000615 0.000064 0.018262 31 C -0.013019 0.000000 -0.000000 0.000091 0.000013 0.002275 32 H -0.185160 0.021018 -0.000033 -0.013002 -0.021406 0.009080 33 H -0.052321 0.002192 0.000017 0.032013 0.024107 -0.035477 34 H -0.082657 -0.026889 -0.000333 0.008302 0.092736 0.002914 35 H 0.007792 -0.000709 0.000067 -0.014637 -0.000640 -0.013596 36 H -0.008742 0.001740 -0.001002 0.006398 0.009143 0.004687 37 H 0.005647 -0.000830 -0.000004 0.004015 -0.001323 0.011669 38 H 0.004731 -0.000018 0.000102 0.106192 0.002046 0.001693 39 H -0.003462 -0.000990 -0.005252 0.023835 -0.003535 0.002286 40 H 0.001794 -0.017420 -0.013280 0.000144 -0.003463 -0.000034 41 H 0.000245 0.000617 -0.011921 -0.000239 -0.002257 -0.000005 42 H 0.000955 0.007706 0.000024 -0.000332 -0.047004 0.000340 43 H -0.178201 -0.000090 -0.000000 -0.000017 -0.000687 0.002317 44 H -0.000063 -0.000056 -0.000016 0.001272 0.024973 -0.000099 45 H -0.000293 0.000002 -0.000000 0.000048 0.000071 0.007880 46 H -0.005910 0.000003 -0.000000 0.002980 -0.000410 0.000264 47 H 0.000926 -0.000000 0.000000 0.000001 -0.000001 -0.000274 48 H 0.001069 0.000000 0.000000 -0.000083 0.000011 -0.000250 7 8 9 10 11 12 1 S -0.013307 -0.001021 0.000056 -0.440396 0.382279 0.840024 2 F 0.001863 0.000995 -0.000000 -0.116922 -0.086807 0.040962 3 F -0.000023 0.000079 0.000000 -0.000365 0.000647 0.001836 4 O 0.036002 -0.002408 -0.000000 0.402192 -0.188991 -0.081477 5 N 0.134668 0.046295 0.000000 -0.047182 -0.140013 -0.805152 6 N 0.001946 -0.000095 0.000012 -0.154228 -0.260363 0.170016 7 N 7.212800 -0.020314 -0.000000 -0.137817 -0.104944 -0.355311 8 N -0.020314 6.996252 -0.000000 0.010049 0.006632 0.024536 9 N -0.000000 -0.000000 6.982276 -0.000008 0.000015 0.000001 10 C -0.137817 0.010049 -0.000008 13.512796 -1.498914 -2.731658 11 C -0.104944 0.006632 0.000015 -1.498914 8.664907 0.633001 12 C -0.355311 0.024536 0.000001 -2.731658 0.633001 13.993255 13 C 0.140890 -0.019698 -0.000001 2.213170 -1.665545 -2.367679 14 C -0.026536 0.000792 0.000001 0.161321 -0.474169 -0.091408 15 C -0.009726 0.003605 -0.000038 -1.510075 0.709712 -0.196211 16 C 0.099850 0.006152 -0.000000 -0.548180 -0.586613 -0.901230 17 C 0.159884 0.006679 0.000000 -1.181438 -0.151246 -1.599868 18 C -0.022447 -0.000700 -0.002257 -0.672979 0.631656 0.571120 19 C 0.009699 -0.000811 0.000000 -0.878312 0.205089 0.110473 20 C -0.002497 0.005711 0.000000 -0.064027 0.384230 0.300641 21 C -0.102892 0.139428 -0.000000 -0.196675 -0.063390 -0.293950 22 C 0.019291 0.000281 0.000027 0.280354 -0.519259 -0.434242 23 C 0.039321 -0.001620 -0.000000 -0.542196 -0.199513 -0.404325 24 C -0.003783 -0.000023 0.027684 -0.041921 0.072226 0.003883 25 C 0.415630 0.254179 -0.000000 0.029737 -0.003583 -0.162934 26 C 0.000496 -0.000007 0.002487 -0.038735 0.003157 0.017837 27 C -0.000052 -0.000016 -0.008470 0.039496 -0.024992 0.038460 28 C -0.000334 -0.000003 -0.031865 -0.010354 0.005727 0.008174 29 C 0.001771 0.000008 -0.011677 0.031082 -0.026939 -0.019528 30 C 0.000400 0.000002 0.506967 0.013038 -0.013433 -0.003271 31 C 0.000065 0.000000 -0.157576 0.003119 -0.004430 -0.001346 32 H 0.007841 0.000597 0.000000 -0.537713 0.368145 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-0.000063 -0.000293 -0.005910 0.000926 0.001069 2 F -0.000090 -0.000056 0.000002 0.000003 -0.000000 0.000000 3 F -0.000000 -0.000016 -0.000000 -0.000000 0.000000 0.000000 4 O -0.000017 0.001272 0.000048 0.002980 0.000001 -0.000083 5 N -0.000687 0.024973 0.000071 -0.000410 -0.000001 0.000011 6 N 0.002317 -0.000099 0.007880 0.000264 -0.000274 -0.000250 7 N 0.000166 -0.042220 0.000014 0.000074 -0.000003 -0.000034 8 N -0.000009 -0.020521 0.000000 -0.000021 -0.000000 0.000000 9 N -0.000009 -0.000000 -0.000055 -0.000247 -0.000341 0.000086 10 C -0.001670 0.011653 0.002764 0.023587 -0.000308 -0.001635 11 C -0.003178 0.000792 -0.002717 -0.013467 0.000157 0.000780 12 C -0.001259 -0.008524 -0.000783 -0.005074 0.000108 0.000397 13 C 0.004270 0.003365 0.000131 0.007478 -0.000015 -0.000363 14 C -0.007422 0.000413 0.000091 0.003220 0.000039 0.000279 15 C -0.001175 0.000569 0.004122 0.014526 -0.000373 0.000608 16 C 0.002097 0.001284 -0.000055 -0.000022 0.000004 -0.000011 17 C -0.000412 0.000175 0.000079 -0.001756 -0.000008 0.000031 18 C -0.164817 -0.000527 -0.003832 -0.031271 -0.004301 -0.002555 19 C 0.000094 0.000952 -0.000008 -0.000311 0.000000 0.000006 20 C -0.000030 -0.001232 0.000001 -0.000956 -0.000000 0.000026 21 C -0.000398 -0.025317 0.000029 -0.000143 -0.000000 0.000006 22 C 0.543679 0.000000 -0.008274 0.007882 0.006686 -0.000333 23 C 0.000044 -0.000516 0.000001 0.000035 -0.000000 -0.000002 24 C -0.065420 0.000057 -0.075535 -0.105479 0.031275 0.032144 25 C 0.000105 0.422923 -0.000003 0.000124 0.000001 -0.000008 26 C 0.081763 -0.000052 0.406013 -0.012562 -0.009486 0.000822 27 C -0.014917 -0.000061 0.000827 0.424937 -0.003437 -0.022935 28 C -0.033967 0.000005 0.044529 -0.013737 0.382858 0.018475 29 C 0.014469 0.000027 -0.015584 0.080825 0.014791 0.387063 30 C 0.011543 -0.000003 -0.008982 -0.003482 -0.004073 -0.010437 31 C 0.001159 -0.000000 0.021080 0.008578 -0.086722 -0.075506 32 H 0.010567 -0.000011 -0.000958 -0.001743 0.000033 0.000023 33 H -0.005221 -0.002859 0.000136 -0.000540 -0.000043 -0.000094 34 H 0.003062 0.002603 0.000092 0.000272 -0.000010 -0.000000 35 H -0.000527 -0.000047 0.000322 -0.004856 -0.000034 0.000179 36 H -0.000237 -0.000009 -0.000002 -0.000094 -0.000000 0.000004 37 H -0.000582 0.000021 0.000115 0.002236 0.000012 -0.000049 38 H -0.000050 -0.003994 0.000023 -0.001995 -0.000006 0.000053 39 H 0.000011 -0.000565 0.000006 0.000262 -0.000000 -0.000007 40 H -0.000007 -0.000016 0.000000 -0.000002 0.000000 0.000000 41 H 0.000002 0.000127 -0.000000 -0.000016 0.000000 0.000000 42 H -0.000089 0.000834 0.000003 -0.000032 -0.000000 0.000000 43 H 0.827831 0.000005 -0.043259 -0.000380 0.002335 -0.000343 44 H 0.000005 0.619300 -0.000002 0.000058 0.000000 -0.000002 45 H -0.043259 -0.000002 0.680688 -0.001570 -0.012906 0.001913 46 H -0.000380 0.000058 -0.001570 0.661137 0.001991 -0.013094 47 H 0.002335 0.000000 -0.012906 0.001991 0.610987 -0.000702 48 H -0.000343 -0.000002 0.001913 -0.013094 -0.000702 0.607220 Mulliken charges: 1 1 S -0.571743 2 F -0.311463 3 F -0.340328 4 O -0.648056 5 N 0.359014 6 N -0.243203 7 N -0.495480 8 N -0.445240 9 N -0.307066 10 C 0.377142 11 C 0.105641 12 C -0.250348 13 C 0.236929 14 C -0.341203 15 C 0.980542 16 C 0.144673 17 C 0.016288 18 C -0.012951 19 C 0.043085 20 C -0.238035 21 C 0.351820 22 C 0.502446 23 C -0.249199 24 C 0.752014 25 C 0.263344 26 C -0.164696 27 C -0.034536 28 C -0.379234 29 C -0.446414 30 C 0.804833 31 C -0.659007 32 H 0.048989 33 H 0.130752 34 H 0.059421 35 H 0.037307 36 H 0.030338 37 H 0.049500 38 H 0.482947 39 H 0.041042 40 H 0.067978 41 H 0.063009 42 H 0.024357 43 H 0.018854 44 H 0.015306 45 H 0.003838 46 H -0.021297 47 H 0.070841 48 H 0.077249 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.571743 2 F -0.311463 3 F -0.340328 4 O -0.165109 5 N 0.359014 6 N -0.243203 7 N -0.495480 8 N -0.445240 9 N -0.307066 10 C 0.377142 11 C 0.154631 12 C -0.060175 13 C 0.236929 14 C -0.224058 15 C 0.980542 16 C 0.144673 17 C 0.057330 18 C -0.012951 19 C 0.111064 20 C -0.175027 21 C 0.376177 22 C 0.521300 23 C -0.249199 24 C 0.752014 25 C 0.278650 26 C -0.160858 27 C -0.055833 28 C -0.308393 29 C -0.369165 30 C 0.804833 31 C -0.659007 Electronic spatial extent (au): = 17712.6688 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.4690 Y= -3.8225 Z= 5.7832 Tot= 8.8299 Quadrupole moment (field-independent basis, Debye-Ang): XX= -270.0398 YY= -196.1723 ZZ= -170.1563 XY= -4.6219 XZ= 27.5993 YZ= -5.8567 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.9170 YY= 15.9505 ZZ= 41.9665 XY= -4.6219 XZ= 27.5993 YZ= -5.8567 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -675.9089 YYY= 1.4043 ZZZ= -32.7636 XYY= 17.7299 XXY= -135.4548 XXZ= 247.9305 XZZ= -23.3434 YZZ= 12.8656 YYZ= -40.1683 XYZ= 36.4609 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -28090.8203 YYYY= -3207.1310 ZZZZ= -1995.3706 XXXY= -725.5153 XXXZ= 1788.4185 YYYX= 408.8246 YYYZ= -52.1668 ZZZX= 66.6751 ZZZY= 93.1985 XXYY= -4125.8583 XXZZ= -3563.7733 YYZZ= -869.9818 XXYZ= 74.6125 YYXZ= 83.2241 ZZXY= -44.5280 N-N= 3.072507400320D+03 E-N=-1.035316048025D+04 KE= 1.789608403924D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RB3LYP TD-FC\6-311++G(2d,3p)\C22 H17F2N5O1S1\JACOL\03-Sep-2025\0\\# B3LYP/6-311++G(2d,3p) TD=(NStates=1 0) nosymm scrf=(cpcm, solvent=methanol)\\Ravuconazole_Conformer3D_COMP OUND_CID_467825_B3LYP_opt_methanol_UV\\0,1\S,0,0.754709,-1.740692,2.52 7967\F,0,-3.580335,-1.178424,1.733499\F,0,-7.060149,-1.177443,-1.41403 4\O,0,-0.920954,0.326982,-1.293713\N,0,-2.146187,2.070672,0.752175\N,0 ,1.561911,-1.009133,0.202137\N,0,-1.83384,2.817005,-0.342542\N,0,-3.46 102,3.823031,0.84979\N,0,8.726997,0.882493,-1.624264\C,0,-1.589666,-0. 195599,-0.156299\C,0,-0.887465,-1.552983,0.213473\C,0,-1.454072,0.8131 05,1.01778\C,0,-3.07526,-0.459869,-0.482982\C,0,-0.812256,-2.50334,-0. 994916\C,0,0.484828,-1.377831,0.824676\C,0,-3.992568,-0.934938,0.45549 8\C,0,-3.577072,-0.239194,-1.770274\C,0,2.668658,-0.971585,1.03092\C,0 ,-5.32676,-1.184192,0.179215\C,0,-4.909644,-0.473333,-2.101967\C,0,-3. 117655,2.689539,1.446913\C,0,2.417014,-1.339507,2.329404\C,0,-5.757639 ,-0.942377,-1.114261\C,0,3.973487,-0.568969,0.475758\C,0,-2.651736,3.8 52975,-0.24045\C,0,5.104855,-0.413159,1.295296\C,0,4.107616,-0.332376, -0.902424\C,0,6.328139,-0.041397,0.761219\C,0,5.327095,0.040555,-1.448 379\C,0,6.448904,0.18811,-0.619108\C,0,7.707239,0.571799,-1.174463\H,0 ,-1.512689,-2.021114,0.97547\H,0,-0.397203,1.034029,1.168684\H,0,-1.86 4821,0.407709,1.939619\H,0,-0.179439,-2.086326,-1.777216\H,0,-1.806817 ,-2.684699,-1.40606\H,0,-0.39301,-3.461962,-0.682559\H,0,-1.099392,1.2 83983,-1.338839\H,0,-2.897272,0.118261,-2.531281\H,0,-5.996315,-1.5510 29,0.945557\H,0,-5.280337,-0.29811,-3.103535\H,0,-3.531433,2.29208,2.3 60613\H,0,3.098444,-1.408703,3.162034\H,0,-2.658889,4.647592,-0.970795 \H,0,5.035032,-0.57732,2.36301\H,0,3.243559,-0.446076,-1.542701\H,0,7. 189946,0.075121,1.406177\H,0,5.415065,0.217459,-2.513044\\Version=ES64 L-G16RevA.03\HF=-1795.870823\RMSD=4.310e-09\PG=C01 [X(C22H17F2N5O1S1)] \\@ EVERYBODY NEEDS BEAUTY AS WELL AS BREAD, PLACES TO PLAY IN AND PRAY IN, WHERE NATURE MAY HEAL AND CHEER AND GIVE STRENGTH TO BODY AND SOUL ALIKE. -- JOHN MUIR Job cpu time: 1 days 3 hours 38 minutes 38.1 seconds. Elapsed time: 0 days 6 hours 55 minutes 4.4 seconds. File lengths (MBytes): RWF= 5042 Int= 0 D2E= 0 Chk= 387 Scr= 1 Normal termination of Gaussian 16 at Wed Sep 3 16:35:31 2025.