Entering Gaussian System, Link 0=g16 Input=Ravuconazole_Conformer3D_COMPOUND_CID_467825_B3LYP_opt_chloroform_NMR.com Output=Ravuconazole_Conformer3D_COMPOUND_CID_467825_B3LYP_opt_chloroform_NMR.log Initial command: /opt/g16/l1.exe "/tmp/Gau-8383.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= 8385. 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 30-Jun-2023 ****************************************** %NProcShared=4 Will use up to 4 processors via shared memory. %mem=3000mb ------------------------------------------------------------------ # B3LYP/6-31G(d,p) nmr=giao nosymm scrf=(cpcm, solvent=chloroform) ------------------------------------------------------------------ 1/38=1,172=1/1; 2/12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2101,72=7,74=-5/1,2,3,8; 4//1; 5/5=2,38=5,53=7/2; 8/6=1,10=90,11=11/1; 10/13=100,31=1,45=16/2; 6/7=2,8=2,9=2,10=2,28=1/1; 99/9=1/99; --------------------------------------------------------------------- Ravuconazole_Conformer3D_COMPOUND_CID_467825_B3LYP_opt_chloroform_NMR --------------------------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 0.75926 -1.78863 2.57333 F -3.57481 -1.11791 1.75176 F -7.05255 -1.12286 -1.4054 O -0.88203 0.26205 -1.28857 N -2.1115 2.06364 0.70209 N 1.54888 -1.02512 0.24374 N -1.79131 2.76698 -0.42014 N -3.43889 3.81636 0.72227 N 8.65758 1.01907 -1.64928 C -1.57087 -0.22184 -0.15142 C -0.89444 -1.58116 0.25738 C -1.43224 0.80949 1.0047 C -3.05771 -0.46788 -0.48033 C -0.81648 -2.55148 -0.93575 C 0.47724 -1.40829 0.87047 C -3.98647 -0.89973 0.47162 C -3.54865 -0.27046 -1.77706 C 2.66238 -0.99669 1.06653 C -5.32729 -1.12711 0.19573 C -4.88692 -0.48509 -2.10641 C -3.09468 2.70612 1.36292 C 2.42163 -1.37929 2.36492 C -5.7545 -0.90999 -1.10874 C 3.95649 -0.57211 0.50194 C -2.61835 3.80319 -0.36078 C 5.14122 -0.6017 1.2603 C 4.02072 -0.12265 -0.82922 C 6.34949 -0.19392 0.71318 C 5.22455 0.28705 -1.38726 C 6.40054 0.25514 -0.61869 C 7.64524 0.67637 -1.18752 H -1.53684 -2.02109 1.02486 H -0.37216 1.02228 1.15666 H -1.85802 0.42483 1.93045 H -0.16409 -2.14855 -1.71127 H -1.80831 -2.72058 -1.36188 H -0.41555 -3.51411 -0.60729 H -1.06316 1.22097 -1.35716 H -2.85096 0.05313 -2.53971 H -6.00748 -1.45989 0.96997 H -5.25477 -0.32889 -3.11386 H -3.51533 2.33938 2.28843 H 3.11059 -1.4401 3.1942 H -2.62173 4.57051 -1.12239 H 5.12591 -0.9505 2.28708 H 3.11125 -0.0985 -1.41716 H 7.2557 -0.22241 1.30812 H 5.26097 0.63279 -2.41456 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.759262 -1.788632 2.573327 2 9 0 -3.574814 -1.117912 1.751764 3 9 0 -7.052549 -1.122864 -1.405401 4 8 0 -0.882030 0.262052 -1.288570 5 7 0 -2.111498 2.063638 0.702085 6 7 0 1.548880 -1.025124 0.243737 7 7 0 -1.791308 2.766975 -0.420144 8 7 0 -3.438889 3.816359 0.722266 9 7 0 8.657580 1.019072 -1.649277 10 6 0 -1.570865 -0.221844 -0.151416 11 6 0 -0.894437 -1.581162 0.257380 12 6 0 -1.432235 0.809485 1.004702 13 6 0 -3.057710 -0.467876 -0.480328 14 6 0 -0.816476 -2.551479 -0.935747 15 6 0 0.477237 -1.408288 0.870470 16 6 0 -3.986465 -0.899726 0.471617 17 6 0 -3.548646 -0.270462 -1.777058 18 6 0 2.662381 -0.996690 1.066527 19 6 0 -5.327289 -1.127105 0.195726 20 6 0 -4.886923 -0.485094 -2.106414 21 6 0 -3.094679 2.706123 1.362916 22 6 0 2.421633 -1.379287 2.364922 23 6 0 -5.754505 -0.909985 -1.108739 24 6 0 3.956493 -0.572111 0.501942 25 6 0 -2.618351 3.803193 -0.360781 26 6 0 5.141223 -0.601699 1.260304 27 6 0 4.020720 -0.122651 -0.829224 28 6 0 6.349491 -0.193920 0.713184 29 6 0 5.224547 0.287046 -1.387258 30 6 0 6.400543 0.255144 -0.618691 31 6 0 7.645238 0.676373 -1.187524 32 1 0 -1.536839 -2.021093 1.024856 33 1 0 -0.372158 1.022284 1.156656 34 1 0 -1.858022 0.424833 1.930451 35 1 0 -0.164094 -2.148552 -1.711266 36 1 0 -1.808308 -2.720584 -1.361880 37 1 0 -0.415545 -3.514112 -0.607294 38 1 0 -1.063159 1.220971 -1.357163 39 1 0 -2.850962 0.053128 -2.539709 40 1 0 -6.007481 -1.459886 0.969973 41 1 0 -5.254768 -0.328886 -3.113860 42 1 0 -3.515328 2.339377 2.288434 43 1 0 3.110588 -1.440099 3.194196 44 1 0 -2.621729 4.570505 -1.122394 45 1 0 5.125915 -0.950503 2.287082 46 1 0 3.111255 -0.098495 -1.417156 47 1 0 7.255696 -0.222406 1.308117 48 1 0 5.260974 0.632785 -2.414564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.461955 0.000000 3 F 8.791923 4.697058 0.000000 4 O 4.670481 4.289408 6.325104 0.000000 5 N 5.155850 3.655869 6.245741 2.952966 0.000000 6 N 2.575545 5.341816 8.758641 3.148668 4.811330 7 N 6.018291 4.794833 6.616815 2.802782 1.362572 8 N 7.243399 5.042358 6.479308 4.818100 2.198728 9 N 9.386001 12.874985 15.857349 9.576395 11.072175 10 C 3.912613 2.905313 5.695013 1.414839 2.498835 11 C 2.853309 3.103579 6.395094 2.405733 3.868277 12 C 3.743455 2.977181 6.413306 2.421055 1.458038 13 C 5.063446 2.381633 4.152530 2.433030 2.949912 14 C 3.921541 4.109289 6.414836 2.836325 5.065460 15 C 1.767462 4.156936 7.871387 3.049442 4.334071 16 C 5.265858 1.362291 3.601924 3.753066 3.514277 17 C 6.307833 3.629248 3.625197 2.762794 3.695885 18 C 2.553327 6.275894 10.025279 4.437766 5.682284 19 C 6.567854 2.343610 2.353752 4.888069 4.558350 20 C 7.448395 4.124030 2.363917 4.155269 4.699647 21 C 6.043242 3.873626 6.163559 4.230801 1.347638 22 C 1.724666 6.033379 10.200059 5.191935 5.930264 23 C 7.533843 3.602328 1.348423 5.014681 5.039148 24 C 3.999106 7.653792 11.186612 5.226190 6.618742 25 C 7.161408 5.440123 6.709648 4.051578 2.100627 26 C 4.725931 8.745131 12.492625 6.597151 7.747102 27 C 4.998995 8.083575 11.133270 4.939226 6.687964 28 C 6.103597 10.021190 13.600221 7.517302 8.756999 29 C 6.319291 9.447546 12.357802 6.107426 7.831934 30 C 6.796326 10.344665 13.546346 7.313320 8.801701 31 C 8.224167 11.736628 14.809108 8.537925 10.034392 32 H 2.779187 2.344669 6.093933 3.315640 4.137565 33 H 3.344894 3.897640 7.469499 2.610949 2.077584 34 H 3.487534 2.315030 6.364463 3.367663 2.063690 35 H 4.397711 4.968683 6.971112 2.550513 5.230601 36 H 4.790282 3.922229 5.482396 3.124017 5.219258 37 H 3.804445 4.613882 7.099638 3.865380 5.975117 38 H 5.275195 4.630790 6.431849 0.978283 2.459594 39 H 6.524487 4.506888 4.508098 2.342155 3.885638 40 H 6.961870 2.577986 2.616898 5.859721 5.259816 41 H 8.404969 5.207601 2.604083 4.775116 5.492336 42 H 5.949264 3.499200 6.176039 4.903519 2.136182 43 H 2.456764 6.846825 11.160031 6.239672 6.764390 44 H 8.094941 6.444163 7.219883 4.649402 3.142203 45 H 4.455564 8.718789 12.727102 7.095842 7.998588 46 H 4.930759 7.468921 10.215301 4.011590 6.036816 47 H 6.801285 10.876521 14.591089 8.555704 9.661138 48 H 7.141969 9.924433 12.478925 6.256341 8.131063 6 7 8 9 10 6 N 0.000000 7 N 5.096823 0.000000 8 N 6.967552 2.262925 0.000000 9 N 7.635172 10.665139 12.640158 0.000000 10 C 3.245645 3.008961 4.534305 10.411750 0.000000 11 C 2.505826 4.491070 5.985281 10.081547 1.572391 12 C 3.582165 2.447629 3.625979 10.435128 1.555463 13 C 4.696325 3.474429 4.466117 11.866991 1.542538 14 C 3.052188 5.431583 7.083461 10.149665 2.571279 15 C 1.299241 4.923901 6.531075 8.897146 2.578104 16 C 5.541453 4.365621 4.754379 12.963481 2.585115 17 C 5.535151 3.762376 4.791740 12.274819 2.560604 18 C 1.384802 6.017534 7.778782 6.883408 4.472599 19 C 6.877093 5.295877 5.318001 14.268380 3.879527 20 C 6.872729 4.796070 5.347965 13.635434 3.858440 21 C 6.061139 2.209475 1.327229 12.248879 3.631556 22 C 2.320895 6.534291 8.002423 7.794418 4.859184 23 C 7.428451 5.449874 5.572520 14.550658 4.346591 24 C 2.463431 6.710958 8.602261 5.409235 5.576849 25 C 6.406551 1.327129 1.358840 11.685811 4.164371 26 C 3.757343 7.888717 9.665767 4.843276 6.869452 27 C 2.841777 6.503611 8.577219 4.845254 5.633390 28 C 4.894604 8.736357 10.578034 3.518501 7.967456 29 C 4.229948 7.503838 9.589644 3.519976 6.925597 30 C 5.091316 8.570597 10.549637 2.596134 7.999326 31 C 6.489159 9.695767 11.677529 1.164257 9.317557 32 H 3.335231 5.007831 6.146967 10.969037 2.149900 33 H 2.952234 2.746676 4.171377 9.455656 2.166981 34 H 4.068705 3.318942 3.932086 11.124094 2.198823 35 H 2.831679 5.336406 7.226792 9.373346 2.850323 36 H 4.089413 5.567806 7.052240 11.117663 2.786629 37 H 3.283029 6.432713 8.040158 10.195935 3.518752 38 H 3.798759 1.948931 4.087072 9.727223 1.947641 39 H 5.316842 3.602831 5.014783 11.583283 2.723638 40 H 7.603619 6.129836 5.873481 15.101977 4.740656 41 H 7.618913 5.369918 5.932650 14.054018 4.728496 42 H 6.414581 3.239055 2.154113 12.861900 4.036540 43 H 3.363977 7.402129 8.754224 7.763754 5.881604 44 H 7.111354 2.106057 2.153893 11.836938 5.001372 45 H 4.120195 8.306425 9.926101 5.643297 7.164083 46 H 2.461346 5.765421 7.925124 5.662557 4.851758 47 H 5.860462 9.683572 11.446790 3.500389 8.946419 48 H 4.857455 7.633293 9.780719 3.503115 7.247500 11 12 13 14 15 11 C 0.000000 12 C 2.561818 0.000000 13 C 2.542316 2.545414 0.000000 14 C 1.539852 3.929450 3.093855 0.000000 15 C 1.512367 2.929611 3.899344 2.498599 0.000000 16 C 3.173467 3.119242 1.398313 3.841587 4.510250 17 C 3.591893 3.658370 1.400535 3.657266 4.950938 18 C 3.694223 4.475709 5.949105 4.304523 2.232197 19 C 4.456472 4.424508 2.458174 4.863795 5.850373 20 C 4.767476 4.825956 2.447544 4.712637 6.203897 21 C 4.944096 2.547405 3.670584 6.173851 5.470783 22 C 3.934312 4.636078 6.240939 4.770094 2.452530 23 C 5.092840 5.109328 2.804116 5.206588 6.557452 24 C 4.960798 5.585693 7.083415 5.363402 3.597253 25 C 5.687291 3.497671 4.295272 6.630173 6.185320 26 C 6.196321 6.728085 8.382733 6.642173 4.749244 27 C 5.240871 5.828111 7.095427 5.413780 4.134984 28 C 7.389634 7.851564 9.486567 7.721926 5.998566 29 C 6.605831 7.092754 8.365896 6.689921 5.523445 30 C 7.573391 8.018423 9.486857 7.750034 6.330100 31 C 8.950434 9.339384 10.787146 9.059968 7.743474 32 H 1.093270 2.832582 2.644071 2.155040 2.110892 33 H 2.803463 1.091850 3.480299 4.165015 2.590570 34 H 2.784184 1.089157 2.836906 4.261261 3.152353 35 H 2.175063 4.211252 3.565515 1.090588 2.761278 36 H 2.180698 4.266559 2.722652 1.092665 3.453871 37 H 2.171012 4.725006 4.034440 1.093293 2.723112 38 H 3.238389 2.425684 2.756679 3.803922 3.774675 39 H 3.784521 3.892006 2.134301 3.673664 4.984172 40 H 5.163886 5.107262 3.433454 5.636477 6.485687 41 H 5.652074 5.733254 3.432473 5.420566 7.063701 42 H 5.134674 2.885795 3.969399 6.449777 5.656517 43 H 4.968401 5.521934 7.245360 5.806326 3.512158 44 H 6.536843 4.481596 5.097805 7.349587 7.022896 45 H 6.384517 6.910238 8.652353 6.947069 4.881246 46 H 4.587803 5.228109 6.250617 4.655744 3.726505 47 H 8.329162 8.754256 10.470202 8.695945 6.895314 48 H 7.066111 7.518088 8.611227 7.018678 6.151550 16 17 18 19 20 16 C 0.000000 17 C 2.375752 0.000000 18 C 6.676112 6.869515 0.000000 19 C 1.387669 2.790929 8.038043 0.000000 20 C 2.762062 1.394822 8.204954 2.430216 0.000000 21 C 3.819927 4.350354 6.851453 4.586994 5.043040 22 C 6.699127 7.350491 1.374834 8.050764 8.614373 23 C 2.371412 2.391956 8.693864 1.389706 1.388736 24 C 7.949769 7.849328 1.474364 9.305396 9.220472 25 C 4.968105 4.412024 7.277514 5.652954 5.155876 26 C 9.166544 9.211358 2.517583 10.535612 10.578851 27 C 8.149297 7.629911 2.490562 9.457522 9.006036 28 C 10.362842 10.206874 3.789996 11.725433 11.588439 29 C 9.471356 8.799527 3.772762 10.763220 10.166376 30 C 10.507732 10.030176 4.287296 11.837058 11.409126 31 C 11.854676 11.249315 5.719156 13.170132 12.619367 32 H 2.750310 3.868178 4.322567 3.981731 4.836032 33 H 4.150496 4.513086 3.645930 5.486035 5.770868 34 H 2.900504 4.133675 4.816756 4.177750 5.128205 35 H 4.575485 3.871271 4.126970 5.598085 5.022783 36 H 3.379586 3.033850 5.371781 4.165158 3.876805 37 H 4.555275 4.658963 4.314246 5.519771 5.604956 38 H 4.048149 2.928879 4.967086 5.109572 4.253611 39 H 3.356394 1.083102 6.671132 3.873984 2.150015 40 H 2.155607 3.873858 8.682763 1.082988 3.416142 41 H 3.845789 2.168249 8.977909 3.405257 1.083817 42 H 3.743606 4.831211 7.126464 4.436116 5.401259 43 H 7.620538 8.392069 2.219116 8.960277 9.642027 44 H 5.858908 4.972195 7.981657 6.443621 5.626587 45 H 9.291607 9.603525 2.749707 10.661821 10.944238 46 H 7.388306 6.671835 2.678978 8.652656 8.037126 47 H 11.293568 11.236299 4.664378 12.664415 12.616308 48 H 9.807842 8.878720 4.639598 11.046363 10.213933 21 22 23 24 25 21 C 0.000000 22 C 6.937167 0.000000 23 C 5.124450 8.895830 0.000000 24 C 7.823498 2.545196 9.849464 0.000000 25 C 2.097995 7.725865 5.710425 7.944567 0.000000 26 C 8.875939 3.036609 11.154564 1.406973 9.068736 27 C 7.964694 3.786658 9.810864 1.406464 7.727157 28 C 9.900745 4.422827 12.261275 2.431890 9.876867 29 C 9.089825 4.971101 11.047626 2.432116 8.656096 30 C 10.004664 5.234982 12.220592 2.813103 9.695134 31 C 11.223656 6.643166 13.493549 4.244979 10.761123 32 H 4.988759 4.228143 4.855460 5.705233 6.083746 33 H 3.207799 3.877205 6.151044 4.659181 3.883485 34 H 2.656257 4.664661 5.118691 6.069853 4.152248 35 H 6.450333 4.888053 5.757585 4.935858 6.578028 36 H 6.207126 5.794871 4.349117 6.428273 6.649664 37 H 7.053425 4.630456 5.961327 5.385210 7.645657 38 H 3.705615 5.723551 5.158625 5.645203 3.174787 39 H 4.725279 7.342171 3.377251 7.482246 4.343365 40 H 5.098475 8.544141 2.165048 10.014388 6.399774 41 H 5.823984 9.489338 2.146607 9.898511 5.621763 42 H 1.080755 7.005842 5.207019 8.215621 3.156844 43 H 7.684405 1.079839 9.868442 2.952489 8.541119 44 H 3.142669 8.543822 6.312705 8.506349 1.081126 45 H 9.044510 2.739171 11.398104 2.167361 9.464801 46 H 7.355834 4.052175 8.908161 2.149808 7.011953 47 H 10.756837 5.081671 13.250633 3.414228 10.792936 48 H 9.401331 5.912172 11.199379 3.414594 8.738036 26 27 28 29 30 26 C 0.000000 27 C 2.418913 0.000000 28 C 1.387637 2.794150 0.000000 29 C 2.793993 1.388688 2.430778 0.000000 30 C 2.418820 2.418804 1.406469 1.405233 0.000000 31 C 3.727656 3.728800 2.459484 2.459922 1.431877 32 H 6.831298 6.158584 8.101228 7.540699 8.419295 33 H 5.748516 4.954995 6.845172 6.191541 7.043425 34 H 7.105793 6.517296 8.320328 7.822337 8.644699 35 H 6.274502 4.732329 7.219788 5.922379 7.075728 36 H 7.724086 6.403948 8.788607 7.649022 8.763134 37 H 6.545819 5.588534 7.650689 6.846005 7.788869 38 H 6.976218 5.284871 7.825320 6.356758 7.562077 39 H 8.873777 7.083549 9.761695 8.160681 9.451003 40 H 11.185454 10.275705 12.424306 11.608909 12.626331 41 H 11.282037 9.554934 12.219792 10.638448 11.933702 42 H 9.200155 8.519002 10.306001 9.700938 10.541342 43 H 2.926830 4.330348 4.266014 5.333064 5.313733 44 H 9.627688 8.138415 10.322397 8.943278 10.013863 45 H 1.084514 3.408542 2.132302 3.878406 3.394374 46 H 3.397466 1.083224 3.877322 2.148381 3.403237 47 H 2.148754 3.878563 1.084419 3.413232 2.161465 48 H 3.878524 2.149934 3.413373 1.084537 2.160183 31 32 33 34 35 31 C 0.000000 32 H 9.822499 0.000000 33 H 8.360232 3.261288 0.000000 34 H 10.004848 2.627892 1.778623 0.000000 35 H 8.321068 3.063827 4.280475 4.770095 0.000000 36 H 10.046853 2.501898 4.734407 4.553632 1.775593 37 H 9.103464 2.479984 4.867473 4.902670 1.773904 38 H 8.727058 4.050848 2.614621 3.474773 3.505338 39 H 10.601276 4.328445 4.554871 4.594173 3.571130 40 H 13.986248 4.506063 6.160591 4.657542 6.465947 41 H 13.081723 5.815112 6.625922 6.127891 5.585107 42 H 11.807036 4.952247 3.590985 2.557400 6.882578 43 H 6.651464 5.161605 4.726988 5.455466 5.940455 44 H 10.980852 7.016896 4.779593 5.204777 7.178612 45 H 4.589837 6.865251 5.949669 7.126999 6.738420 46 H 4.605448 5.591474 4.473793 6.014487 3.875196 47 H 2.681002 8.979097 7.730223 9.157842 8.238932 48 H 2.681836 8.067400 6.681130 8.342811 6.136923 36 37 38 39 40 36 H 0.000000 37 H 1.771687 0.000000 38 H 4.011374 4.837636 0.000000 39 H 3.188712 4.731880 2.441006 0.000000 40 H 4.965879 6.162578 6.086779 4.956883 0.000000 41 H 4.546179 6.312418 4.801836 2.500773 4.303885 42 H 6.468533 7.228916 4.533690 5.383241 4.731127 43 H 6.825907 5.584485 6.724309 8.405205 9.385454 44 H 7.340231 8.396047 3.701842 4.740045 7.225436 45 H 8.033154 6.757017 7.503363 9.377407 11.222600 46 H 5.574989 4.976006 4.378393 6.068867 9.523818 47 H 9.773738 8.564582 8.853836 10.817866 13.325073 48 H 7.894807 7.258502 6.438844 8.133583 11.950416 41 42 43 44 45 41 H 0.000000 42 H 6.271368 0.000000 43 H 10.535917 7.681641 0.000000 44 H 5.907865 4.172553 9.360543 0.000000 45 H 11.718155 9.246318 2.263648 10.106040 0.000000 46 H 8.539451 7.974097 4.802548 7.399564 4.301878 47 H 13.269398 11.114797 4.714021 11.244683 2.454479 48 H 10.582753 10.102184 6.354463 8.905748 4.962914 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.480098 4.309132 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): 0.2691961 0.0622139 0.0589929 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3076.2288365842 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+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= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 379. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3645 845. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 379. Iteration 1 A^-1*A deviation from orthogonality is 2.76D-15 for 1635 725. Error on total polarization charges = 0.00883 SCF Done: E(RB3LYP) = -1795.43967694 A.U. after 14 cycles NFock= 14 Conv=0.41D-08 -V/T= 2.0078 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 554 NBasis= 554 NAE= 113 NBE= 113 NFC= 0 NFV= 0 NROrb= 554 NOA= 113 NOB= 113 NVA= 441 NVB= 441 **** Warning!!: The largest alpha MO coefficient is 0.13162211D+02 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. FoFJK: IHMeth= 1 ICntrl= 6127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 1.66D-12 3.33D-08 XBig12= 1.80D+02 3.09D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 1.66D-12 3.33D-08 XBig12= 6.03D-01 2.68D-01. 3 vectors produced by pass 2 Test12= 1.66D-12 3.33D-08 XBig12= 1.39D-03 7.80D-03. 3 vectors produced by pass 3 Test12= 1.66D-12 3.33D-08 XBig12= 3.02D-06 5.89D-04. 3 vectors produced by pass 4 Test12= 1.66D-12 3.33D-08 XBig12= 1.31D-08 3.90D-05. 3 vectors produced by pass 5 Test12= 1.66D-12 3.33D-08 XBig12= 3.85D-11 1.55D-06. 3 vectors produced by pass 6 Test12= 1.66D-12 3.33D-08 XBig12= 1.41D-13 1.05D-07. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 21 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 S Isotropic = 235.8874 Anisotropy = 181.6818 XX= 162.9831 YX= -58.1964 ZX= 102.8180 XY= -65.6748 YY= 284.5547 ZY= 27.2706 XZ= 170.2043 YZ= 46.5874 ZZ= 260.1243 Eigenvalues: 45.0663 305.5872 357.0086 2 F Isotropic = 298.6683 Anisotropy = 124.5108 XX= 234.7813 YX= -30.2825 ZX= 1.9556 XY= -29.4938 YY= 369.4197 ZY= 25.9026 XZ= 13.0135 YZ= 24.1562 ZZ= 291.8040 Eigenvalues: 225.9339 288.3956 381.6755 3 F Isotropic = 295.8840 Anisotropy = 112.1052 XX= 302.1624 YX= -17.5966 ZX= 12.6088 XY= -18.2384 YY= 358.1136 ZY= 36.0830 XZ= 13.5285 YZ= 37.1006 ZZ= 227.3760 Eigenvalues: 214.4221 302.6091 370.6208 4 O Isotropic = 278.2624 Anisotropy = 27.0272 XX= 278.2768 YX= 13.4243 ZX= -13.9031 XY= 0.7690 YY= 293.3819 ZY= -0.7944 XZ= 2.8312 YZ= 8.7289 ZZ= 263.1286 Eigenvalues: 260.1939 278.3129 296.2806 5 N Isotropic = 40.0903 Anisotropy = 141.0906 XX= 72.7864 YX= 61.8282 ZX= 16.3507 XY= 69.8734 YY= -13.8884 ZY= 55.7219 XZ= 14.3394 YZ= 57.4153 ZZ= 61.3729 Eigenvalues: -64.8547 50.9749 134.1507 6 N Isotropic = -53.6585 Anisotropy = 408.1856 XX= -286.9670 YX= -92.4918 ZX= -74.5853 XY= -83.1827 YY= 188.1199 ZY= 50.5786 XZ= -33.4770 YZ= 59.3954 ZZ= -62.1284 Eigenvalues: -310.5529 -68.8879 218.4653 7 N Isotropic = -21.2472 Anisotropy = 286.7500 XX= 56.1684 YX= 54.2275 ZX= 103.4991 XY= 76.3464 YY= -53.2550 ZY= 120.8771 XZ= 81.0050 YZ= 119.8628 ZZ= -66.6551 Eigenvalues: -183.1104 -50.5507 169.9194 8 N Isotropic = 6.9056 Anisotropy = 342.2141 XX= 72.2660 YX= 103.3205 ZX= 115.9653 XY= 83.7822 YY= -3.1294 ZY= 125.2176 XZ= 125.6990 YZ= 113.9704 ZZ= -48.4200 Eigenvalues: -155.4872 -58.8444 235.0483 9 N Isotropic = -3.3398 Anisotropy = 369.3889 XX= 155.3907 YX= 95.4249 ZX= -121.2365 XY= 95.3410 YY= -105.9851 ZY= -49.0118 XZ= -121.3122 YZ= -49.4529 ZZ= -59.4249 Eigenvalues: -140.0702 -112.8686 242.9195 10 C Isotropic = 110.1511 Anisotropy = 23.6919 XX= 110.6883 YX= 3.3645 ZX= -8.0431 XY= 3.1568 YY= 106.2731 ZY= -12.2123 XZ= -10.4539 YZ= -6.6330 ZZ= 113.4919 Eigenvalues: 98.9229 105.5847 125.9457 11 C Isotropic = 143.4389 Anisotropy = 21.5244 XX= 148.4642 YX= -5.0882 ZX= 14.5768 XY= -6.8664 YY= 148.5922 ZY= -2.1468 XZ= 5.2182 YZ= -2.5102 ZZ= 133.2605 Eigenvalues: 128.3659 144.1624 157.7885 12 C Isotropic = 135.7392 Anisotropy = 27.4798 XX= 130.8773 YX= -8.7799 ZX= 1.9581 XY= -11.7680 YY= 149.1445 ZY= 6.4172 XZ= 10.1632 YZ= 4.9982 ZZ= 127.1957 Eigenvalues: 118.7488 134.4097 154.0590 13 C Isotropic = 68.9227 Anisotropy = 140.3900 XX= 17.5695 YX= -30.7500 ZX= -4.0988 XY= -26.1785 YY= 151.1408 ZY= 24.7143 XZ= -21.4167 YZ= 23.6998 ZZ= 38.0577 Eigenvalues: 9.3206 34.9314 162.5160 14 C Isotropic = 173.9144 Anisotropy = 22.7471 XX= 172.4856 YX= -1.0282 ZX= 3.8048 XY= 2.7339 YY= 171.3348 ZY= 12.7147 XZ= 4.6198 YZ= 13.5765 ZZ= 177.9228 Eigenvalues: 160.7479 171.9161 189.0791 15 C Isotropic = 19.6959 Anisotropy = 112.3340 XX= -17.7819 YX= -12.8979 ZX= -39.3575 XY= -27.2224 YY= 83.2936 ZY= 21.4717 XZ= -1.7095 YZ= 25.9653 ZZ= -6.4240 Eigenvalues: -33.4345 -2.0630 94.5853 16 C Isotropic = 36.4490 Anisotropy = 83.5592 XX= 47.2980 YX= -3.2317 ZX= -24.0744 XY= -4.8581 YY= 85.7149 ZY= 22.6772 XZ= -21.7068 YZ= 23.5015 ZZ= -23.6661 Eigenvalues: -34.1288 51.3206 92.1551 17 C Isotropic = 64.1173 Anisotropy = 177.8713 XX= 20.5557 YX= -39.7429 ZX= 24.1360 XY= -42.0314 YY= 162.8452 ZY= 46.4676 XZ= 28.6783 YZ= 47.2729 ZZ= 8.9509 Eigenvalues: -32.1045 41.7582 182.6981 18 C Isotropic = 43.8437 Anisotropy = 81.6355 XX= -4.6344 YX= -20.7978 ZX= -8.4673 XY= -14.8161 YY= 92.7808 ZY= 8.7057 XZ= -34.9974 YZ= 5.7691 ZZ= 43.3847 Eigenvalues: -14.8785 48.1421 98.2673 19 C Isotropic = 91.2754 Anisotropy = 111.4625 XX= 62.9996 YX= -25.4010 ZX= 15.2762 XY= -25.5535 YY= 153.0627 ZY= 29.4479 XZ= 13.7588 YZ= 28.9518 ZZ= 57.7639 Eigenvalues: 33.1144 75.1281 165.5837 20 C Isotropic = 84.5938 Anisotropy = 135.4434 XX= 64.9305 YX= -15.6055 ZX= -32.5234 XY= -19.4636 YY= 164.1293 ZY= 28.1642 XZ= -19.4111 YZ= 31.2912 ZZ= 24.7215 Eigenvalues: 9.4602 69.4317 174.8894 21 C Isotropic = 53.0108 Anisotropy = 103.1586 XX= 66.8474 YX= 19.4174 ZX= 50.6834 XY= 16.9445 YY= 68.2537 ZY= 34.4763 XZ= 55.9054 YZ= 23.9006 ZZ= 23.9314 Eigenvalues: -14.6963 51.9455 121.7832 22 C Isotropic = 73.1566 Anisotropy = 112.3920 XX= 36.9126 YX= -16.2719 ZX= -30.7729 XY= -11.5804 YY= 140.5808 ZY= 19.7839 XZ= -44.4549 YZ= 17.1739 ZZ= 41.9763 Eigenvalues: 1.7000 69.6851 148.0846 23 C Isotropic = 32.7769 Anisotropy = 94.8497 XX= -31.3973 YX= -21.9726 ZX= -21.9786 XY= -23.3762 YY= 89.0657 ZY= 8.0786 XZ= -19.4192 YZ= 9.1485 ZZ= 40.6622 Eigenvalues: -39.9787 42.2993 96.0100 24 C Isotropic = 57.6986 Anisotropy = 172.1205 XX= -10.2503 YX= -38.2655 ZX= 11.4661 XY= -38.4525 YY= 148.8961 ZY= 49.9934 XZ= 14.3848 YZ= 47.6116 ZZ= 34.4501 Eigenvalues: -29.3778 30.0281 172.4456 25 C Isotropic = 45.4701 Anisotropy = 109.6063 XX= 78.0530 YX= 20.9660 ZX= 31.9264 XY= 20.4026 YY= 34.9194 ZY= 58.8204 XZ= 28.9694 YZ= 55.3270 ZZ= 23.4378 Eigenvalues: -28.9731 46.8424 118.5410 26 C Isotropic = 71.6854 Anisotropy = 160.1635 XX= 58.5882 YX= -19.0961 ZX= -10.6611 XY= -15.6639 YY= 155.8234 ZY= 58.4808 XZ= -8.1205 YZ= 58.1692 ZZ= 0.6446 Eigenvalues: -18.9856 55.5807 178.4611 27 C Isotropic = 68.4623 Anisotropy = 166.4648 XX= 9.7166 YX= -19.2221 ZX= -38.6013 XY= -18.6917 YY= 161.7951 ZY= 42.7057 XZ= -38.2571 YZ= 40.9048 ZZ= 33.8753 Eigenvalues: -19.0597 45.0078 179.4389 28 C Isotropic = 62.8753 Anisotropy = 170.3070 XX= -5.2549 YX= -17.3410 ZX= -50.3402 XY= -21.4681 YY= 159.7519 ZY= 38.1173 XZ= -36.9938 YZ= 40.2497 ZZ= 34.1289 Eigenvalues: -33.6066 45.8192 176.4133 29 C Isotropic = 62.1046 Anisotropy = 171.3700 XX= 49.1565 YX= -24.9993 ZX= 2.6567 XY= -19.9448 YY= 151.5209 ZY= 63.7268 XZ= -11.3966 YZ= 60.8276 ZZ= -14.3636 Eigenvalues: -35.2489 45.2115 176.3513 30 C Isotropic = 84.3105 Anisotropy = 129.2388 XX= 21.9908 YX= -36.6826 ZX= 26.1936 XY= -37.1764 YY= 152.0202 ZY= 34.7376 XZ= 25.6588 YZ= 34.9469 ZZ= 78.9205 Eigenvalues: -2.7131 85.1749 170.4697 31 C Isotropic = 79.5654 Anisotropy = 310.7339 XX= 212.3198 YX= 79.9652 ZX= -104.0057 XY= 80.0218 YY= -3.0370 ZY= -39.4229 XZ= -103.8278 YZ= -39.4756 ZZ= 29.4132 Eigenvalues: -31.0683 -16.9569 286.7213 32 H Isotropic = 28.0035 Anisotropy = 5.2545 XX= 30.1346 YX= 0.2921 ZX= -1.4063 XY= -1.1630 YY= 24.7325 ZY= -4.2924 XZ= -1.1578 YZ= -2.0822 ZZ= 29.1433 Eigenvalues: 22.9265 29.5775 31.5065 33 H Isotropic = 28.0224 Anisotropy = 9.5674 XX= 31.1230 YX= -3.1538 ZX= 2.2618 XY= -4.2024 YY= 28.9331 ZY= -0.4201 XZ= 3.2750 YZ= 0.0639 ZZ= 24.0111 Eigenvalues: 22.8385 26.8281 34.4007 34 H Isotropic = 26.8589 Anisotropy = 3.9517 XX= 25.9350 YX= -1.3616 ZX= -2.0679 XY= -1.6924 YY= 26.1831 ZY= -0.4988 XZ= -1.7557 YZ= -0.8581 ZZ= 28.4586 Eigenvalues: 23.7594 27.3239 29.4934 35 H Isotropic = 29.5923 Anisotropy = 7.8140 XX= 29.2536 YX= 0.4451 ZX= -3.9708 XY= -0.1620 YY= 27.5479 ZY= 1.7425 XZ= -3.8419 YZ= -0.0601 ZZ= 31.9753 Eigenvalues: 26.1997 27.7755 34.8016 36 H Isotropic = 30.8736 Anisotropy = 6.9841 XX= 33.5008 YX= 0.6448 ZX= 3.1778 XY= -1.2951 YY= 30.8496 ZY= 3.8768 XZ= 3.3886 YZ= 3.1778 ZZ= 28.2703 Eigenvalues: 24.8162 32.2749 35.5296 37 H Isotropic = 30.7279 Anisotropy = 9.3450 XX= 27.7790 YX= -2.9097 ZX= 0.9114 XY= -1.8865 YY= 36.2597 ZY= 0.9720 XZ= 0.8360 YZ= 1.0669 ZZ= 28.1451 Eigenvalues: 26.4181 28.8078 36.9579 38 H Isotropic = 25.9676 Anisotropy = 22.2133 XX= 16.5156 YX= -2.8013 ZX= -2.5626 XY= -4.0009 YY= 39.7191 ZY= -5.0349 XZ= -4.4126 YZ= -2.5160 ZZ= 21.6680 Eigenvalues: 13.8755 23.2508 40.7764 39 H Isotropic = 23.8957 Anisotropy = 10.4472 XX= 26.5718 YX= 1.3150 ZX= 5.5956 XY= 0.1168 YY= 19.8656 ZY= -0.0733 XZ= 4.1623 YZ= 0.0662 ZZ= 25.2496 Eigenvalues: 19.6695 21.1570 30.8605 40 H Isotropic = 24.9702 Anisotropy = 5.5481 XX= 27.9361 YX= 1.6145 ZX= 1.2356 XY= 1.2885 YY= 21.5099 ZY= -0.9729 XZ= 1.4237 YZ= -0.6097 ZZ= 25.4647 Eigenvalues: 20.9419 25.2997 28.6690 41 H Isotropic = 24.8583 Anisotropy = 4.4402 XX= 27.3711 YX= 1.8629 ZX= 0.1237 XY= 1.4979 YY= 21.5007 ZY= -0.9231 XZ= 0.2863 YZ= -0.8308 ZZ= 25.7032 Eigenvalues: 20.8855 25.8710 27.8185 42 H Isotropic = 23.8996 Anisotropy = 7.0506 XX= 23.2323 YX= -2.9728 ZX= -1.8627 XY= -2.1093 YY= 25.0314 ZY= 2.2022 XZ= -2.4817 YZ= 2.1094 ZZ= 23.4351 Eigenvalues: 21.0763 22.0226 28.6000 43 H Isotropic = 23.9663 Anisotropy = 6.6243 XX= 28.1519 YX= 1.5923 ZX= -0.6127 XY= 1.1235 YY= 19.4925 ZY= -1.3279 XZ= 0.4549 YZ= -1.5664 ZZ= 24.2543 Eigenvalues: 18.9076 24.6087 28.3825 44 H Isotropic = 23.9108 Anisotropy = 4.7918 XX= 22.9092 YX= -2.1999 ZX= -1.1463 XY= -1.8319 YY= 26.0705 ZY= -1.1252 XZ= -1.0941 YZ= -0.9878 ZZ= 22.7525 Eigenvalues: 20.8016 23.8253 27.1053 45 H Isotropic = 23.7234 Anisotropy = 9.1536 XX= 29.5312 YX= 1.8868 ZX= 0.0678 XY= 1.5758 YY= 18.8007 ZY= -1.6645 XZ= -0.3480 YZ= -1.5467 ZZ= 22.8383 Eigenvalues: 18.0192 23.3252 29.8258 46 H Isotropic = 22.9839 Anisotropy = 9.7829 XX= 27.0378 YX= 2.2388 ZX= -2.2574 XY= 2.5665 YY= 17.8121 ZY= -3.2186 XZ= -2.5143 YZ= -2.9024 ZZ= 24.1019 Eigenvalues: 16.3845 23.0614 29.5059 47 H Isotropic = 23.9094 Anisotropy = 6.1116 XX= 24.7077 YX= 1.3825 ZX= -1.8596 XY= 1.2354 YY= 20.9638 ZY= -2.3157 XZ= -1.1071 YZ= -2.2110 ZZ= 26.0568 Eigenvalues: 19.9886 23.7559 27.9838 48 H Isotropic = 23.8187 Anisotropy = 7.1167 XX= 28.3297 YX= 1.0309 ZX= 1.0772 XY= 1.3259 YY= 20.2462 ZY= -0.7490 XZ= 0.3798 YZ= -0.9247 ZZ= 22.8802 Eigenvalues: 19.7930 23.1000 28.5632 End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.92609 -24.72779 -24.71695 -19.15223 -14.43847 Alpha occ. eigenvalues -- -14.37690 -14.34562 -14.34110 -14.33882 -10.29159 Alpha occ. eigenvalues -- -10.28804 -10.27803 -10.26709 -10.26618 -10.24913 Alpha occ. eigenvalues -- -10.24800 -10.24069 -10.23799 -10.23707 -10.23102 Alpha occ. eigenvalues -- -10.22426 -10.22107 -10.21716 -10.21588 -10.21377 Alpha occ. eigenvalues -- -10.21049 -10.21026 -10.21013 -10.20508 -10.20459 Alpha occ. eigenvalues -- -10.18243 -7.98733 -5.95110 -5.94753 -5.94474 Alpha occ. eigenvalues -- -1.23564 -1.22873 -1.09351 -1.03577 -0.97684 Alpha occ. eigenvalues -- -0.91723 -0.91218 -0.88028 -0.87833 -0.85714 Alpha occ. eigenvalues -- -0.82628 -0.81000 -0.79970 -0.77392 -0.76726 Alpha occ. 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3.02742 3.03940 Alpha virt. eigenvalues -- 3.05032 3.05395 3.07228 3.08979 3.11479 Alpha virt. eigenvalues -- 3.12372 3.17015 3.17637 3.18689 3.18871 Alpha virt. eigenvalues -- 3.22698 3.24743 3.25475 3.29686 3.30873 Alpha virt. eigenvalues -- 3.34322 3.35334 3.37965 3.39342 3.44423 Alpha virt. eigenvalues -- 3.45588 3.46376 3.46771 3.48525 3.50871 Alpha virt. eigenvalues -- 3.53044 3.54600 3.55600 3.76643 3.77436 Alpha virt. eigenvalues -- 3.82285 3.94559 4.00710 4.04216 4.04720 Alpha virt. eigenvalues -- 4.06867 4.08488 4.12129 4.12967 4.14050 Alpha virt. eigenvalues -- 4.14655 4.17376 4.20230 4.26496 4.29907 Alpha virt. eigenvalues -- 4.33323 4.35627 4.39349 4.41247 4.41432 Alpha virt. eigenvalues -- 4.42427 4.46252 4.50721 4.56518 4.62167 Alpha virt. eigenvalues -- 4.62484 4.73439 4.83795 4.89266 5.26879 Alpha virt. eigenvalues -- 5.63246 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.402299 -0.000074 -0.000000 -0.000017 0.000016 -0.083527 2 F -0.000074 9.104089 -0.000001 0.000014 -0.000348 -0.000000 3 F -0.000000 -0.000001 9.082945 0.000000 -0.000000 -0.000000 4 O -0.000017 0.000014 0.000000 8.227078 -0.005139 0.003534 5 N 0.000016 -0.000348 -0.000000 -0.005139 6.706061 0.000010 6 N -0.083527 -0.000000 -0.000000 0.003534 0.000010 6.909242 7 N -0.000001 -0.000002 -0.000000 -0.018006 0.259730 0.000003 8 N 0.000000 0.000001 -0.000000 -0.000016 -0.073939 0.000000 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.001424 0.000988 0.000000 0.220113 -0.034484 -0.003082 11 C -0.061069 -0.006859 -0.000000 -0.059674 0.003335 -0.059473 12 C 0.002217 -0.004316 -0.000000 -0.040972 0.239078 -0.003546 13 C -0.000147 -0.057827 0.000031 -0.050800 -0.006454 0.000057 14 C 0.003017 0.000088 -0.000000 -0.003413 -0.000069 -0.006576 15 C 0.281012 0.000003 0.000000 -0.003158 0.000294 0.436988 16 C -0.000073 0.270600 0.003298 0.002995 -0.000397 -0.000000 17 C 0.000004 0.002883 0.003099 -0.007176 0.001074 0.000001 18 C -0.077078 0.000000 -0.000000 0.000305 -0.000004 0.406044 19 C -0.000001 -0.037229 -0.037825 -0.000053 -0.000040 0.000000 20 C -0.000000 -0.000005 -0.041443 0.000908 -0.000001 0.000000 21 C -0.000001 -0.000009 0.000000 -0.000209 0.386459 -0.000000 22 C 0.307778 0.000000 0.000000 -0.000009 -0.000000 -0.108077 23 C -0.000000 0.002466 0.290624 -0.000013 0.000011 0.000000 24 C 0.004144 0.000000 0.000000 0.000013 -0.000000 -0.062715 25 C 0.000000 -0.000000 0.000000 0.000279 -0.100306 -0.000000 26 C 0.000292 0.000000 0.000000 0.000000 0.000000 0.005115 27 C 0.000140 -0.000000 0.000000 -0.000060 0.000000 -0.010274 28 C -0.000001 -0.000000 0.000000 -0.000000 0.000000 -0.000107 29 C 0.000018 -0.000000 0.000000 -0.000000 0.000000 0.000794 30 C -0.000001 0.000000 0.000000 0.000000 -0.000000 -0.000012 31 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 32 H -0.001180 0.015169 0.000000 0.003263 -0.000008 0.003988 33 H -0.000995 0.000145 0.000000 -0.000400 -0.036465 0.002569 34 H 0.001382 0.013730 0.000000 0.003468 -0.032998 0.000146 35 H 0.000257 -0.000002 -0.000000 0.007874 -0.000001 0.007070 36 H -0.000200 0.000006 0.000000 -0.000314 -0.000001 0.000278 37 H 0.001352 -0.000000 0.000000 0.000203 0.000001 -0.000345 38 H 0.000014 0.000001 0.000000 0.281025 -0.008299 0.000029 39 H 0.000000 -0.000020 -0.000022 0.021517 0.000054 -0.000000 40 H 0.000000 -0.000473 -0.001772 0.000000 0.000000 -0.000000 41 H 0.000000 0.000001 -0.001113 0.000003 -0.000001 0.000000 42 H -0.000000 0.000217 0.000000 0.000002 -0.043059 -0.000000 43 H -0.031279 0.000000 -0.000000 -0.000000 0.000000 0.004534 44 H 0.000000 -0.000000 0.000000 0.000004 0.005230 -0.000000 45 H -0.000026 0.000000 0.000000 0.000000 -0.000000 -0.000011 46 H 0.000145 -0.000000 -0.000000 0.000271 -0.000000 0.018622 47 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000001 48 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000002 7 8 9 10 11 12 1 S -0.000001 0.000000 -0.000000 -0.001424 -0.061069 0.002217 2 F -0.000002 0.000001 0.000000 0.000988 -0.006859 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19 C 0.000001 -0.000000 0.000000 0.005396 0.000025 -0.000187 20 C -0.000030 0.000003 0.000000 0.005860 -0.000050 -0.000114 21 C -0.100126 0.502054 0.000000 -0.000918 -0.000034 -0.035613 22 C -0.000000 -0.000000 -0.000000 0.000021 0.002440 -0.000149 23 C 0.000001 -0.000000 0.000000 -0.000132 0.000003 0.000009 24 C 0.000000 0.000000 0.000013 -0.000003 -0.000132 0.000011 25 C 0.448531 0.451928 -0.000000 0.000412 0.000007 0.008457 26 C 0.000000 0.000000 -0.000095 -0.000000 0.000002 0.000000 27 C -0.000000 -0.000000 -0.000094 -0.000002 -0.000014 -0.000001 28 C 0.000000 -0.000000 -0.000098 -0.000000 -0.000000 -0.000000 29 C 0.000000 -0.000000 -0.000064 0.000000 -0.000000 -0.000000 30 C 0.000000 0.000000 -0.102112 0.000000 0.000000 -0.000000 31 C -0.000000 -0.000000 0.895969 0.000000 0.000000 0.000000 32 H 0.000006 -0.000000 -0.000000 -0.033762 0.368832 -0.004613 33 H 0.000147 -0.000200 -0.000000 -0.035231 -0.010173 0.370001 34 H 0.003955 0.000215 0.000000 -0.023706 -0.002227 0.359789 35 H 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-0.000000 36 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 37 H 0.000000 -0.000000 -0.000000 -0.000001 -0.000000 0.000000 38 H 0.000000 -0.000025 -0.000000 0.000005 0.000000 0.000000 39 H 0.000000 -0.000002 -0.000000 -0.000000 0.000000 0.000000 40 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 41 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 42 H -0.000000 -0.000134 -0.000000 -0.000000 0.000000 0.000000 43 H 0.514370 -0.000000 0.002221 -0.000011 -0.000001 0.000000 44 H -0.000000 0.541197 -0.000000 -0.000000 0.000000 0.000000 45 H 0.002221 -0.000000 0.593803 -0.000147 -0.005245 0.000016 46 H -0.000011 -0.000000 -0.000147 0.570703 0.000015 -0.005135 47 H -0.000001 0.000000 -0.005245 0.000015 0.574773 -0.000149 48 H 0.000000 0.000000 0.000016 -0.005135 -0.000149 0.574962 Mulliken charges: 1 1 S 0.253006 2 F -0.303238 3 F -0.297822 4 O -0.583438 5 N -0.259342 6 N -0.461276 7 N -0.322024 8 N -0.489375 9 N -0.522025 10 C 0.247449 11 C -0.098570 12 C -0.071219 13 C 0.030758 14 C -0.312247 15 C 0.064561 16 C 0.316437 17 C -0.128187 18 C 0.257907 19 C -0.192981 20 C -0.142746 21 C 0.284209 22 C -0.340321 23 C 0.356965 24 C 0.095933 25 C 0.231636 26 C -0.133952 27 C -0.123527 28 C -0.092437 29 C -0.086510 30 C 0.094771 31 C 0.250215 32 H 0.123001 33 H 0.164463 34 H 0.149746 35 H 0.138574 36 H 0.115879 37 H 0.114455 38 H 0.334490 39 H 0.122707 40 H 0.134242 41 H 0.122527 42 H 0.160490 43 H 0.160766 44 H 0.139340 45 H 0.112818 46 H 0.128038 47 H 0.127971 48 H 0.127886 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.253006 2 F -0.303238 3 F -0.297822 4 O -0.248948 5 N -0.259342 6 N -0.461276 7 N -0.322024 8 N -0.489375 9 N -0.522025 10 C 0.247449 11 C 0.024430 12 C 0.242990 13 C 0.030758 14 C 0.056661 15 C 0.064561 16 C 0.316437 17 C -0.005480 18 C 0.257907 19 C -0.058739 20 C -0.020219 21 C 0.444700 22 C -0.179555 23 C 0.356965 24 C 0.095933 25 C 0.370976 26 C -0.021134 27 C 0.004511 28 C 0.035533 29 C 0.041376 30 C 0.094771 31 C 0.250215 Electronic spatial extent (au): = 17563.9466 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.1682 Y= -3.2061 Z= 4.9147 Tot= 7.8194 Quadrupole moment (field-independent basis, Debye-Ang): XX= -249.6057 YY= -190.4058 ZZ= -167.8270 XY= -5.9605 XZ= 24.8421 YZ= -5.3894 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.9929 YY= 12.2071 ZZ= 34.7858 XY= -5.9605 XZ= 24.8421 YZ= -5.3894 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -605.8140 YYY= 8.9371 ZZZ= -40.8879 XYY= 12.3202 XXY= -140.7263 XXZ= 216.2545 XZZ= -27.9835 YZZ= 16.1111 YYZ= -37.0213 XYZ= 24.3269 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25621.6439 YYYY= -3112.3535 ZZZZ= -1959.6886 XXXY= -785.0991 XXXZ= 1585.3078 YYYX= 345.3011 YYYZ= 48.3867 ZZZX= 15.8164 ZZZY= 160.6783 XXYY= -3926.7348 XXZZ= -3408.7155 YYZZ= -831.1458 XXYZ= 104.4402 YYXZ= 55.0394 ZZXY= -54.0816 N-N= 3.076228836584D+03 E-N=-1.035335502080D+04 KE= 1.781558225993D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RB3LYP\6-31G(d,p)\C22H17F2N5O1S1 \JACOL\30-Jun-2023\0\\# B3LYP/6-31G(d,p) nmr=giao nosymm scrf=(cpcm, s olvent=chloroform)\\Ravuconazole_Conformer3D_COMPOUND_CID_467825_B3LYP _opt_chloroform_NMR\\0,1\S,0,0.759262,-1.788632,2.573327\F,0,-3.574814 ,-1.117912,1.751764\F,0,-7.052549,-1.122864,-1.405401\O,0,-0.88203,0.2 62052,-1.28857\N,0,-2.111498,2.063638,0.702085\N,0,1.54888,-1.025124,0 .243737\N,0,-1.791308,2.766975,-0.420144\N,0,-3.438889,3.816359,0.7222 66\N,0,8.65758,1.019072,-1.649277\C,0,-1.570865,-0.221844,-0.151416\C, 0,-0.894437,-1.581162,0.25738\C,0,-1.432235,0.809485,1.004702\C,0,-3.0 5771,-0.467876,-0.480328\C,0,-0.816476,-2.551479,-0.935747\C,0,0.47723 7,-1.408288,0.87047\C,0,-3.986465,-0.899726,0.471617\C,0,-3.548646,-0. 270462,-1.777058\C,0,2.662381,-0.99669,1.066527\C,0,-5.327289,-1.12710 5,0.195726\C,0,-4.886923,-0.485094,-2.106414\C,0,-3.094679,2.706123,1. 362916\C,0,2.421633,-1.379287,2.364922\C,0,-5.754505,-0.909985,-1.1087 39\C,0,3.956493,-0.572111,0.501942\C,0,-2.618351,3.803193,-0.360781\C, 0,5.141223,-0.601699,1.260304\C,0,4.02072,-0.122651,-0.829224\C,0,6.34 9491,-0.19392,0.713184\C,0,5.224547,0.287046,-1.387258\C,0,6.400543,0. 255144,-0.618691\C,0,7.645238,0.676373,-1.187524\H,0,-1.536839,-2.0210 93,1.024856\H,0,-0.372158,1.022284,1.156656\H,0,-1.858022,0.424833,1.9 30451\H,0,-0.164094,-2.148552,-1.711266\H,0,-1.808308,-2.720584,-1.361 88\H,0,-0.415545,-3.514112,-0.607294\H,0,-1.063159,1.220971,-1.357163\ H,0,-2.850962,0.053128,-2.539709\H,0,-6.007481,-1.459886,0.969973\H,0, -5.254768,-0.328886,-3.11386\H,0,-3.515328,2.339377,2.288434\H,0,3.110 588,-1.440099,3.194196\H,0,-2.621729,4.570505,-1.122394\H,0,5.125915,- 0.950503,2.287082\H,0,3.111255,-0.098495,-1.417156\H,0,7.255696,-0.222 406,1.308117\H,0,5.260974,0.632785,-2.414564\\Version=ES64L-G16RevA.03 \HF=-1795.4396769\RMSD=4.132e-09\Dipole=-2.0333101,-1.261381,1.9335994 \Quadrupole=-34.938063,9.0756529,25.8624101,-4.4314895,18.4695279,-4.0 069122\PG=C01 [X(C22H17F2N5O1S1)]\\@ What some people mistake for the high cost of living is really the cost of living high. -- Doug Larson Job cpu time: 0 days 0 hours 27 minutes 42.3 seconds. Elapsed time: 0 days 0 hours 7 minutes 9.9 seconds. File lengths (MBytes): RWF= 298 Int= 0 D2E= 0 Chk= 26 Scr= 1 Normal termination of Gaussian 16 at Fri Jun 30 21:00:15 2023.