Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_wB97XD_opt_chloroform_NMR.com Output=Isavuconazole_GALJUC_2113413_wB97XD_opt_chloroform_NMR.log Initial command: /opt/g16/l1.exe "/tmp/Gau-74982.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= 74984. 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 28-Feb-2024 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ------------------------------------------------------------------ # wB97XD/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=-58/1,2,3,8; 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; -------------- gaussian input -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S -2.99177 7.92593 6.67288 F -2.01673 10.80839 2.83641 F 2.40183 9.48424 -0.00883 O 1.07354 8.39517 4.45998 N 1.11882 11.16272 5.08845 N 2.14114 10.89969 5.93343 N 2.71665 12.52961 4.47472 N -0.50936 7.35822 6.48485 N 3.78668 4.28487 11.98456 C 3.07048 11.74387 5.52618 C 1.48274 12.12959 4.22729 C -0.10586 10.3946 5.14145 C -0.06543 9.16857 4.18809 C -1.36392 8.31555 4.36836 C -1.36836 7.09941 3.43099 C -1.49665 7.85681 5.79702 C -2.20805 7.2369 8.03822 C -0.88939 7.00906 7.76426 C 2.99693 4.74807 11.27289 C 0.11115 6.43279 8.68173 C -0.10717 6.40402 10.0643 C 0.83337 5.84961 10.91747 C 2.01789 5.32063 10.39251 C 2.25183 5.35258 9.01369 C 1.30206 5.9058 8.16909 C 0.05681 9.65438 2.74642 C 1.18231 9.33243 1.99023 C 1.30465 9.80947 0.69528 C 0.34083 10.60875 0.10311 C -0.78765 10.93644 0.84631 C -0.90813 10.45827 2.1397 H 4.03599 11.79924 6.00848 H 0.82577 12.50555 3.45621 H 0.9193 7.96028 5.31712 H -2.2205 8.95067 4.13165 H -2.75625 7.02338 8.94359 H -1.01008 6.83305 10.48481 H 0.65921 5.83267 11.98716 H 3.17106 4.94371 8.61012 H 1.4774 5.9274 7.10001 H 1.9587 8.71559 2.42227 H 0.47186 10.96477 -0.91145 H -1.57358 11.5584 0.43485 H -0.94483 11.04579 4.89364 H -0.21595 10.0588 6.17302 H -0.48576 6.48255 3.61214 H -2.26196 6.49361 3.59813 H -1.36099 7.42111 2.38717 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991770 7.925930 6.672879 2 9 0 -2.016731 10.808386 2.836410 3 9 0 2.401833 9.484241 -0.008825 4 8 0 1.073537 8.395173 4.459977 5 7 0 1.118819 11.162717 5.088451 6 7 0 2.141139 10.899693 5.933426 7 7 0 2.716650 12.529612 4.474721 8 7 0 -0.509362 7.358220 6.484853 9 7 0 3.786682 4.284873 11.984565 10 6 0 3.070478 11.743873 5.526176 11 6 0 1.482742 12.129588 4.227293 12 6 0 -0.105863 10.394599 5.141453 13 6 0 -0.065428 9.168565 4.188089 14 6 0 -1.363920 8.315555 4.368362 15 6 0 -1.368355 7.099412 3.430987 16 6 0 -1.496648 7.856814 5.797018 17 6 0 -2.208050 7.236903 8.038216 18 6 0 -0.889387 7.009057 7.764256 19 6 0 2.996929 4.748074 11.272886 20 6 0 0.111153 6.432789 8.681730 21 6 0 -0.107165 6.404017 10.064304 22 6 0 0.833368 5.849605 10.917471 23 6 0 2.017889 5.320628 10.392513 24 6 0 2.251829 5.352579 9.013691 25 6 0 1.302059 5.905801 8.169085 26 6 0 0.056814 9.654380 2.746424 27 6 0 1.182311 9.332426 1.990226 28 6 0 1.304646 9.809474 0.695281 29 6 0 0.340830 10.608754 0.103111 30 6 0 -0.787648 10.936441 0.846310 31 6 0 -0.908128 10.458265 2.139702 32 1 0 4.035991 11.799243 6.008478 33 1 0 0.825767 12.505547 3.456208 34 1 0 0.919303 7.960275 5.317117 35 1 0 -2.220497 8.950673 4.131651 36 1 0 -2.756246 7.023378 8.943590 37 1 0 -1.010082 6.833054 10.484810 38 1 0 0.659212 5.832669 11.987160 39 1 0 3.171058 4.943708 8.610118 40 1 0 1.477396 5.927403 7.100011 41 1 0 1.958701 8.715593 2.422267 42 1 0 0.471856 10.964769 -0.911448 43 1 0 -1.573584 11.558395 0.434848 44 1 0 -0.944830 11.045793 4.893639 45 1 0 -0.215945 10.058803 6.173021 46 1 0 -0.485762 6.482549 3.612138 47 1 0 -2.261964 6.493606 3.598133 48 1 0 -1.360989 7.421107 2.387173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896708 0.000000 3 F 8.727225 5.419634 0.000000 4 O 4.652295 4.243739 4.787550 0.000000 5 N 5.466639 3.876714 5.517756 2.838367 0.000000 6 N 5.978027 5.185338 6.114067 3.095714 1.352147 7 N 7.655837 5.296374 5.429142 4.449003 2.190464 8 N 2.553429 5.242799 7.427171 2.771455 4.367506 9 N 9.349798 12.646128 13.145061 8.993061 10.098446 10 C 7.255513 5.830066 6.015751 4.042072 2.082863 11 C 6.608547 3.990795 5.078118 3.763967 1.344943 12 C 4.094881 3.022558 5.800229 2.419318 1.446603 13 C 4.035071 2.885071 4.878639 1.403317 2.487918 14 C 2.848245 2.997874 5.891221 2.440477 3.845628 15 C 3.718665 3.811876 5.633297 2.949687 5.044172 16 C 1.734157 4.212774 7.180145 2.946754 4.274544 17 C 1.718465 6.312755 9.542349 4.991412 5.931373 18 C 2.540034 6.323723 8.796559 4.085664 5.333452 19 C 8.192884 11.534223 12.249997 7.963448 9.106162 20 C 3.986613 7.605360 9.491276 4.753981 6.024887 21 C 4.705202 8.676829 10.828240 6.063600 6.993381 22 C 6.079422 9.900309 11.621300 6.945274 7.892282 23 C 6.761654 10.172922 11.210304 6.748304 7.941751 24 C 6.292604 9.281446 9.924663 5.601969 7.102741 25 C 4.975593 7.967881 8.994051 4.472882 6.095822 26 C 5.262932 2.374746 3.622079 2.357030 2.981279 27 C 6.428719 3.623307 2.346590 2.643850 3.599027 28 C 7.598592 4.076003 1.343637 4.028225 4.600624 29 C 7.840001 3.615089 2.350488 4.941567 5.075998 30 C 6.918832 2.342550 3.607344 4.793813 4.656348 31 C 5.594996 1.355355 4.064570 3.683344 3.646901 32 H 8.051919 6.905017 6.651138 4.770920 3.124341 33 H 6.774471 3.368130 4.859910 4.238410 2.133844 34 H 4.139536 4.783925 5.734634 0.973454 3.216789 35 H 2.846542 2.273822 6.228497 3.356641 4.118208 36 H 2.454832 7.222937 10.621081 6.054077 6.856555 37 H 4.433090 8.678400 11.348407 6.563558 7.238708 38 H 6.778864 10.754285 12.659951 7.962197 8.729996 39 H 7.115265 9.728479 9.772120 5.791017 7.435718 40 H 4.914265 7.362826 8.002576 3.636313 5.619917 41 H 6.572551 4.511691 2.587932 2.244648 3.715152 42 H 8.874304 4.501551 2.594514 5.984735 6.037925 43 H 7.356567 2.554681 4.505874 5.763236 5.390883 44 H 4.133909 2.331850 6.137813 3.359710 2.076119 45 H 3.536129 3.864929 6.737811 2.713844 2.043652 46 H 4.210886 4.653868 5.519034 2.609286 5.163153 47 H 3.469616 4.388358 6.610979 3.935009 5.954103 48 H 4.613195 3.479292 4.914891 3.342490 5.238893 6 7 8 9 10 6 N 0.000000 7 N 2.261785 0.000000 8 N 4.457719 6.418028 0.000000 9 N 9.114820 11.203502 7.625502 0.000000 10 C 1.319910 1.359462 5.741800 9.892442 0.000000 11 C 2.203864 1.320518 5.641898 11.270446 2.087290 12 C 2.435438 3.601304 3.344717 9.965382 3.472419 13 C 3.303323 4.372500 2.957964 9.973677 4.272774 14 C 4.627379 5.866911 2.475135 10.039006 5.723442 15 C 5.746380 6.874861 3.182915 10.375921 6.757520 16 C 4.744598 6.429260 1.302477 8.885836 6.003434 17 C 6.063136 8.060021 2.305037 7.760474 7.381462 18 C 5.260520 7.368926 1.379567 6.862784 6.565669 19 C 8.190520 10.336631 6.483224 1.159634 9.053800 20 C 5.623811 7.852311 2.463276 5.388114 6.850017 21 C 6.506161 8.760153 3.726223 4.831171 7.694549 22 C 7.214871 9.469861 4.871031 3.508438 8.295367 23 C 7.143152 9.352966 5.080215 2.595390 8.126946 24 C 6.345925 8.504593 4.247563 3.510251 7.326772 25 C 5.535448 7.715197 2.868345 4.833078 6.647959 26 C 4.006519 4.281203 4.423659 11.317543 4.601649 27 C 4.350230 4.330001 5.192390 11.495536 4.677948 28 C 5.415391 4.865909 6.543578 12.811310 5.495235 29 C 6.108873 5.333403 7.212172 13.893679 6.176496 30 C 5.870085 5.289959 6.683882 13.756038 6.118679 31 C 4.887252 4.783493 5.352535 12.532890 5.380548 32 H 2.098878 2.150932 6.372586 9.604245 1.080693 33 H 3.231962 2.147880 6.119660 12.209806 3.147005 34 H 3.242360 4.981860 1.940918 8.135435 4.357393 35 H 5.105775 6.107530 3.316843 10.932710 6.143377 36 H 6.933346 8.957790 3.347536 7.717308 8.240904 37 H 6.868977 9.080775 4.065240 5.634841 8.084254 38 H 8.032343 10.272236 5.828229 3.489520 9.082998 39 H 6.610535 8.651817 4.887956 3.492843 7.467467 40 H 5.150257 7.212285 2.524453 5.647085 6.232671 41 H 4.139060 4.397021 4.943521 10.696277 4.476693 42 H 7.045782 6.041411 8.287053 14.896853 6.985903 43 H 6.668389 5.972432 7.441545 14.663988 6.893717 44 H 3.259710 3.972864 4.039776 10.880187 4.124332 45 H 2.514030 4.193952 2.734316 9.117748 3.749459 46 H 5.639162 6.896844 3.003306 9.653035 6.632640 47 H 6.652406 7.873269 3.486018 10.573404 7.727716 48 H 6.077941 6.861619 4.185714 11.333332 6.941005 11 12 13 14 15 11 C 0.000000 12 C 2.523795 0.000000 13 C 3.341560 1.553608 0.000000 14 C 4.761327 2.550059 1.564035 0.000000 15 C 5.836568 3.921459 2.559730 1.535479 0.000000 16 C 5.440349 2.967221 2.521455 1.506359 2.487613 17 C 7.216886 4.772994 4.810990 3.917126 4.685141 18 C 6.660101 4.353723 4.258093 3.669362 4.360596 19 C 10.316002 8.894101 8.894556 8.911587 9.277924 20 C 7.360488 5.317574 5.263883 4.932118 5.495783 21 C 8.329506 6.337129 6.494180 6.138173 6.787862 22 C 9.198824 7.409555 7.556978 7.334836 7.902977 23 C 9.200992 7.604547 7.592214 7.529715 7.943146 24 C 8.332404 6.780480 6.574029 6.590292 6.879225 25 C 7.369253 5.594471 5.325784 5.230665 5.568248 26 C 3.217592 2.512081 1.526223 2.538035 3.004596 27 C 3.594279 3.566207 2.532648 3.629442 3.683482 28 C 4.229628 4.701101 3.806255 4.779599 4.687585 29 C 4.541561 5.062636 4.350429 5.133936 5.129479 30 C 4.243739 4.382542 3.848958 4.427864 4.662678 31 C 3.587146 3.107763 2.563076 3.125040 3.627826 32 H 3.130627 4.458667 5.201531 6.632126 7.611756 33 H 1.080525 2.857287 3.530627 4.814851 5.834475 34 H 4.346073 2.647217 1.924672 2.497893 3.087386 35 H 4.881457 2.752508 2.166791 1.092305 2.155051 36 H 8.141613 5.731135 5.870019 4.953888 5.685140 37 H 8.568778 6.484881 6.782011 6.303487 7.067936 38 H 10.027209 8.261976 8.513449 8.264615 8.883905 39 H 8.584663 7.244450 6.919436 7.065966 7.216421 40 H 6.835176 5.128206 4.622199 4.608498 4.788908 41 H 3.891018 3.804663 2.724043 3.871321 3.833909 42 H 5.365198 6.107083 5.433259 6.185855 6.097877 43 H 4.904083 5.065645 4.698153 5.102206 5.376011 44 H 2.740754 1.090565 2.189779 2.811717 4.229970 45 H 3.310520 1.090417 2.180627 2.759267 4.195807 46 H 6.011861 4.217495 2.779043 2.168628 1.091928 47 H 6.795804 4.716816 3.511157 2.172380 1.092463 48 H 5.800228 4.243001 2.824073 2.173742 1.092286 16 17 18 19 20 16 C 0.000000 17 C 2.431738 0.000000 18 C 2.226541 1.365958 0.000000 19 C 7.735737 6.614315 5.703155 0.000000 20 C 3.596447 2.537600 1.474762 4.228482 0.000000 21 C 4.717098 3.035202 2.503630 3.719975 1.400001 22 C 5.973014 4.411908 3.775577 2.453709 2.420792 23 C 6.316865 5.203209 4.267409 1.435756 2.792727 24 C 5.537983 4.938902 3.764604 2.454498 2.420650 25 C 4.155227 3.756305 2.486664 3.721088 1.399564 26 C 3.866602 6.243146 5.750797 10.267262 6.753478 27 C 4.883228 7.243200 6.559680 10.510799 7.370990 28 C 6.139043 8.536735 7.913692 11.847671 8.752702 29 C 6.585596 8.990665 8.553619 12.890551 9.543801 30 C 5.873355 8.211433 7.955669 12.701669 9.082099 31 C 4.526573 6.845395 6.597954 11.457347 7.748646 32 H 6.796878 7.995175 7.091402 8.860735 7.165854 33 H 5.699449 7.612979 7.191136 11.224651 8.043329 34 H 2.465325 4.208086 3.188207 7.078556 3.782452 35 H 2.119890 4.265960 4.328689 9.791864 5.699083 36 H 3.490289 1.079729 2.208211 6.610722 2.939276 37 H 4.822886 2.753914 2.728912 4.585231 2.160666 38 H 6.860230 5.078112 4.649190 2.674220 3.403877 39 H 6.179579 5.875425 4.633396 2.675617 3.403749 40 H 3.776951 4.022130 2.685677 4.594854 2.150319 41 H 4.905699 7.147533 6.289731 9.754618 6.914152 42 H 7.651007 10.058597 9.631640 13.909755 10.615932 43 H 6.516171 8.768640 8.653602 13.591657 9.855011 44 H 3.360087 5.098209 4.953661 9.792524 6.061727 45 H 2.574943 3.925628 3.505211 8.033369 4.421379 46 H 2.772038 4.808897 4.204784 8.592124 5.104855 47 H 2.697988 4.502192 4.416587 9.465974 5.610556 48 H 3.440245 5.717144 5.413429 10.251461 6.539528 21 22 23 24 25 21 C 0.000000 22 C 1.385593 0.000000 23 C 2.407760 1.399460 0.000000 24 C 2.788218 2.425581 1.398892 0.000000 25 C 2.413708 2.788630 2.408002 1.386173 0.000000 26 C 8.008940 9.046842 9.004993 7.912156 6.708780 27 C 8.684991 9.588926 9.348323 8.143225 7.066427 28 C 10.068214 10.972504 10.709564 9.484567 8.431869 29 C 10.821547 11.825501 11.689679 10.520348 9.386249 30 C 10.294530 11.398766 11.425340 10.350075 9.126733 31 C 8.937437 10.065872 10.152132 9.127162 7.871678 32 H 7.919844 8.351838 8.078673 7.333077 6.846551 33 H 9.042453 9.998603 10.057661 9.169745 8.123713 34 H 5.100133 5.985506 5.825313 4.715969 3.535688 35 H 6.793232 8.061642 8.386867 7.535403 6.162834 36 H 2.942318 4.261370 5.271727 5.279896 4.280032 37 H 1.084508 2.133700 3.385936 3.872475 3.401232 38 H 2.147358 1.083906 2.156638 3.407115 3.872505 39 H 3.872196 3.407245 2.156107 1.083987 2.147857 40 H 3.394853 3.872186 3.391294 2.142975 1.083572 41 H 8.246934 9.035970 8.663378 7.405583 6.430554 42 H 11.899700 12.892592 12.728947 11.540076 10.427774 43 H 11.020182 12.176579 12.286721 11.257996 10.001978 44 H 6.998824 8.151620 8.473065 7.720501 6.495889 45 H 5.339605 6.428702 6.726398 6.025600 4.851395 46 H 6.463741 7.450410 7.320643 6.160196 4.928966 47 H 6.816344 7.972987 8.115209 7.141746 5.825923 48 H 7.845055 8.947112 8.939480 7.825727 6.543583 26 27 28 29 30 26 C 0.000000 27 C 1.393640 0.000000 28 C 2.405894 1.385432 0.000000 29 C 2.824641 2.428643 1.385083 0.000000 30 C 2.442791 2.786063 2.381293 1.390391 0.000000 31 C 1.394796 2.379032 2.720965 2.393793 1.384208 32 H 5.574521 5.511354 6.296784 7.067166 7.117577 33 H 3.037143 3.513534 3.888554 3.882814 3.446269 34 H 3.197240 3.608348 4.992934 5.876643 5.635544 35 H 2.756847 4.038631 4.997280 5.053589 4.097535 36 H 7.296598 8.318245 9.606653 10.029998 9.206160 37 H 8.305466 9.122029 10.490563 11.129265 10.477974 38 H 10.017962 10.604745 11.989082 12.811830 12.339385 39 H 8.140753 8.187730 9.476488 10.605287 10.576432 40 H 5.904416 6.147451 7.491387 8.494907 8.326444 41 H 2.145594 1.081630 2.146356 3.402947 3.867588 42 H 3.907609 3.404262 2.147050 1.083164 2.162606 43 H 3.409817 3.868992 3.377981 2.162602 1.083431 44 H 2.747700 3.986247 4.920857 4.979265 4.051856 45 H 3.461145 4.469733 5.690342 6.120151 5.428715 46 H 3.332321 3.678976 4.773054 5.479242 5.251485 47 H 4.011562 4.744185 5.669412 5.993677 5.430002 48 H 2.669595 3.206101 3.958839 4.274836 3.880793 31 32 33 34 35 31 C 0.000000 32 H 6.419499 0.000000 33 H 2.988468 4.161548 0.000000 34 H 4.435699 4.992935 4.912355 0.000000 35 H 2.821880 7.126042 4.730019 3.499223 0.000000 36 H 7.842632 8.806716 8.543790 5.247737 5.211166 37 H 9.099087 8.376362 9.216765 5.630116 6.805295 38 H 10.992048 9.096553 10.831998 7.005985 8.928813 39 H 9.429548 7.383427 9.446935 5.001393 8.073494 40 H 7.129102 6.497412 7.548106 2.760932 5.623676 41 H 3.366817 5.165747 4.088560 3.167177 4.521388 42 H 3.386801 7.828460 4.644962 6.929806 6.061204 43 H 2.135332 7.911428 3.972732 6.557248 4.570018 44 H 2.816151 5.159373 2.707786 3.629703 2.568556 45 H 4.111733 4.597300 3.801683 2.534794 3.068122 46 H 4.260608 7.379426 6.166111 2.657976 3.061182 47 H 4.436036 8.580430 6.760004 3.902113 2.514665 48 H 3.080690 7.836410 5.637044 3.751667 2.474173 36 37 38 39 40 36 H 0.000000 37 H 2.336808 0.000000 38 H 4.727204 2.458530 0.000000 39 H 6.290402 4.956413 4.301632 0.000000 40 H 4.745911 4.297047 4.956070 2.473170 0.000000 41 H 8.223258 8.795580 10.074081 7.347546 5.466896 42 H 11.094006 12.212367 13.883358 11.584433 9.516808 43 H 9.714101 11.119718 13.085306 11.536930 9.243427 44 H 5.988585 7.000901 8.948053 8.245495 6.077267 45 H 4.831458 5.443127 7.240878 6.601169 4.560173 46 H 5.819963 6.901550 8.477871 6.381236 4.040722 47 H 5.394338 7.007764 8.907630 7.552477 5.154275 48 H 6.715023 8.126541 9.938013 8.087150 5.700739 41 42 43 44 45 41 H 0.000000 42 H 4.287558 0.000000 43 H 4.950595 2.519669 0.000000 44 H 4.468557 5.976002 4.531987 0.000000 45 H 4.538882 7.175204 6.084290 1.772637 0.000000 46 H 3.518192 6.439733 6.086275 4.761952 4.406871 47 H 4.912627 6.913855 6.011017 4.912798 4.850451 48 H 3.563323 5.176655 4.579729 4.426501 4.754073 46 47 48 46 H 0.000000 47 H 1.776292 0.000000 48 H 1.774106 1.771564 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): 0.2322641 0.0729778 0.0655157 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 3126.5505139263 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. Nuclear repulsion after empirical dispersion term = 3126.5080607595 Hartrees. ------------------------------------------------------------------------------ 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= 3.74D-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= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2931. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2835 1744. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3119. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3108 1486. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 A.U. after 14 cycles NFock= 14 Conv=0.91D-08 -V/T= 2.0075 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 0.13503291D+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=T 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= 7.39D+02 4.51D+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= 9.95D+00 8.06D-01. 3 vectors produced by pass 2 Test12= 1.66D-12 3.33D-08 XBig12= 1.49D-01 7.77D-02. 3 vectors produced by pass 3 Test12= 1.66D-12 3.33D-08 XBig12= 1.46D-03 8.04D-03. 3 vectors produced by pass 4 Test12= 1.66D-12 3.33D-08 XBig12= 2.45D-05 1.16D-03. 3 vectors produced by pass 5 Test12= 1.66D-12 3.33D-08 XBig12= 3.13D-07 1.70D-04. 3 vectors produced by pass 6 Test12= 1.66D-12 3.33D-08 XBig12= 4.91D-09 2.39D-05. 3 vectors produced by pass 7 Test12= 1.66D-12 3.33D-08 XBig12= 8.86D-11 2.41D-06. 3 vectors produced by pass 8 Test12= 1.66D-12 3.33D-08 XBig12= 1.13D-12 1.81D-07. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 27 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 S Isotropic = 268.9273 Anisotropy = 164.1561 XX= 179.8021 YX= 89.3680 ZX= -149.0693 XY= 41.3965 YY= 322.5288 ZY= 44.3317 XZ= -93.2167 YZ= 36.2210 ZZ= 304.4510 Eigenvalues: 81.4327 346.9845 378.3647 2 F Isotropic = 322.0378 Anisotropy = 123.4868 XX= 324.8433 YX= 47.6905 ZX= 1.1508 XY= 37.3444 YY= 359.8672 ZY= 52.2145 XZ= 9.0198 YZ= 45.6671 ZZ= 281.4029 Eigenvalues: 254.5912 307.1598 404.3623 3 F Isotropic = 315.4633 Anisotropy = 108.2250 XX= 325.8977 YX= 39.5809 ZX= -11.2297 XY= 39.8857 YY= 342.4219 ZY= 53.2056 XZ= -10.5707 YZ= 52.7090 ZZ= 278.0704 Eigenvalues: 237.9789 320.7978 387.6133 4 O Isotropic = 297.5090 Anisotropy = 86.3153 XX= 262.7369 YX= 13.2166 ZX= -14.9333 XY= -4.5447 YY= 292.5087 ZY= -28.2163 XZ= 1.3797 YZ= -36.7776 ZZ= 337.2815 Eigenvalues: 262.0060 275.4684 355.0525 5 N Isotropic = 50.4120 Anisotropy = 139.1287 XX= -25.8207 YX= -68.4230 ZX= -23.2591 XY= -60.7594 YY= 78.3841 ZY= 34.3795 XZ= -27.4082 YZ= 27.0373 ZZ= 98.6725 Eigenvalues: -57.3322 65.4037 143.1644 6 N Isotropic = -32.9410 Anisotropy = 295.6380 XX= -137.0831 YX= -51.4620 ZX= -110.4592 XY= -45.2938 YY= 46.5268 ZY= 101.9672 XZ= -132.4050 YZ= 91.9529 ZZ= -8.2666 Eigenvalues: -210.4696 -52.5043 164.1510 7 N Isotropic = 12.6700 Anisotropy = 337.0978 XX= -69.1152 YX= -48.0906 ZX= -117.2147 XY= -62.2837 YY= 79.2235 ZY= 135.4957 XZ= -98.0406 YZ= 144.8377 ZZ= 27.9017 Eigenvalues: -145.2241 -54.1677 237.4019 8 N Isotropic = -32.5485 Anisotropy = 374.7506 XX= -44.5638 YX= 72.8013 ZX= -19.7756 XY= 78.2640 YY= 134.4193 ZY= 181.0402 XZ= 9.5065 YZ= 136.3570 ZZ= -187.5010 Eigenvalues: -258.0664 -56.8644 217.2853 9 N Isotropic = 1.0680 Anisotropy = 378.6829 XX= 52.8334 YX= -109.9713 ZX= 151.7634 XY= -108.7313 YY= -75.1218 ZY= -91.8972 XZ= 151.7876 YZ= -91.8219 ZZ= 25.4923 Eigenvalues: -138.2740 -112.0454 253.5232 10 C Isotropic = 50.5009 Anisotropy = 109.4173 XX= 5.6548 YX= -9.8362 ZX= -53.9115 XY= -11.6201 YY= 88.4865 ZY= 32.3542 XZ= -49.8109 YZ= 34.8737 ZZ= 57.3614 Eigenvalues: -27.1351 55.1920 123.4458 11 C Isotropic = 56.7174 Anisotropy = 110.4019 XX= 51.0952 YX= 0.8704 ZX= -41.0997 XY= -10.2141 YY= 73.5359 ZY= 58.3882 XZ= -38.7868 YZ= 57.7924 ZZ= 45.5211 Eigenvalues: -13.9776 53.8111 130.3186 12 C Isotropic = 140.3454 Anisotropy = 33.2606 XX= 145.9103 YX= 15.1678 ZX= -5.4739 XY= 17.0714 YY= 145.9940 ZY= 6.0674 XZ= -0.0923 YZ= 10.1012 ZZ= 129.1318 Eigenvalues: 121.6101 136.9069 162.5191 13 C Isotropic = 117.7655 Anisotropy = 21.3353 XX= 124.3459 YX= -6.2023 ZX= 9.5151 XY= -1.7404 YY= 121.9735 ZY= -4.7474 XZ= 11.6367 YZ= -2.4310 ZZ= 106.9771 Eigenvalues: 101.8520 119.4555 131.9890 14 C Isotropic = 153.4112 Anisotropy = 21.1526 XX= 147.1603 YX= 11.3968 ZX= -0.6422 XY= 11.5280 YY= 155.6897 ZY= -5.4721 XZ= -10.6752 YZ= -1.7079 ZZ= 157.3836 Eigenvalues: 138.7990 153.9217 167.5130 15 C Isotropic = 177.1448 Anisotropy = 25.5424 XX= 165.7345 YX= -0.4420 ZX= -1.9758 XY= 4.2479 YY= 179.0069 ZY= 13.6416 XZ= -2.3419 YZ= 7.6261 ZZ= 186.6929 Eigenvalues: 164.5928 172.6684 194.1730 16 C Isotropic = 19.4067 Anisotropy = 134.9698 XX= -4.6891 YX= 33.5237 ZX= -5.7487 XY= 12.7462 YY= 86.1477 ZY= 49.3598 XZ= 26.4248 YZ= 45.2887 ZZ= -23.2386 Eigenvalues: -40.9520 -10.2146 109.3865 17 C Isotropic = 78.5295 Anisotropy = 115.0407 XX= 69.1648 YX= 7.5644 ZX= 32.5674 XY= 9.0667 YY= 141.5113 ZY= 30.7224 XZ= 21.2231 YZ= 43.4176 ZZ= 24.9123 Eigenvalues: 5.2564 75.1088 155.2233 18 C Isotropic = 48.4527 Anisotropy = 90.7639 XX= 53.9665 YX= 6.8179 ZX= 16.0658 XY= 11.0132 YY= 89.4530 ZY= 46.0112 XZ= -12.1520 YZ= 41.2629 ZZ= 1.9387 Eigenvalues: -16.1380 52.5341 108.9620 19 C Isotropic = 82.6808 Anisotropy = 313.2649 XX= 124.5067 YX= -88.7729 ZX= 127.2039 XY= -88.7026 YY= 22.9670 ZY= -76.6636 XZ= 127.4102 YZ= -76.4613 ZZ= 100.5687 Eigenvalues: -28.7564 -14.7252 291.5241 20 C Isotropic = 61.0400 Anisotropy = 174.1942 XX= 34.8463 YX= 70.7020 ZX= -25.2103 XY= 80.2617 YY= 136.2920 ZY= 20.8086 XZ= -19.5815 YZ= 26.3270 ZZ= 11.9818 Eigenvalues: -28.9281 34.8787 177.1695 21 C Isotropic = 73.6626 Anisotropy = 163.8454 XX= 31.8712 YX= 75.4375 ZX= 25.4550 XY= 71.6229 YY= 147.0106 ZY= -17.2426 XZ= 32.1268 YZ= -4.1485 ZZ= 42.1061 Eigenvalues: -19.1976 57.2926 182.8929 22 C Isotropic = 65.5885 Anisotropy = 176.1158 XX= 71.3815 YX= 54.2539 ZX= 12.0308 XY= 53.4477 YY= 155.1690 ZY= 13.5698 XZ= 23.9398 YZ= 8.4777 ZZ= -29.7850 Eigenvalues: -32.9056 46.6720 182.9990 23 C Isotropic = 85.8133 Anisotropy = 134.2848 XX= 60.8995 YX= 59.7425 ZX= -34.4017 XY= 60.0060 YY= 142.5930 ZY= 31.9710 XZ= -35.7083 YZ= 29.7533 ZZ= 53.9473 Eigenvalues: -5.6974 87.8007 175.3365 24 C Isotropic = 65.1283 Anisotropy = 177.0027 XX= 15.0361 YX= 78.8156 ZX= 36.5547 XY= 80.0901 YY= 144.2476 ZY= -4.2515 XZ= 24.7951 YZ= 2.6592 ZZ= 36.1012 Eigenvalues: -34.0826 46.3374 183.1301 25 C Isotropic = 72.0098 Anisotropy = 168.9366 XX= 73.3911 YX= 52.3950 ZX= 18.7764 XY= 57.0822 YY= 156.3901 ZY= 4.1147 XZ= 21.4238 YZ= 8.0411 ZZ= -13.7518 Eigenvalues: -18.3989 49.7941 184.6342 26 C Isotropic = 66.8586 Anisotropy = 147.9334 XX= 57.5454 YX= 47.5606 ZX= 29.2839 XY= 52.3346 YY= 120.2969 ZY= 40.7373 XZ= 17.8092 YZ= 47.6907 ZZ= 22.7335 Eigenvalues: 5.1371 29.9579 165.4809 27 C Isotropic = 80.6259 Anisotropy = 151.9706 XX= 49.9302 YX= 73.3637 ZX= 0.1853 XY= 70.4940 YY= 122.8384 ZY= 46.6313 XZ= 10.1479 YZ= 42.4443 ZZ= 69.1092 Eigenvalues: -0.2650 60.2032 181.9396 28 C Isotropic = 40.8339 Anisotropy = 93.5127 XX= 4.1456 YX= 36.6044 ZX= 45.6593 XY= 34.4116 YY= 82.3187 ZY= 3.2398 XZ= 50.1019 YZ= 0.2353 ZZ= 36.0375 Eigenvalues: -37.0973 56.4233 103.1757 29 C Isotropic = 82.0920 Anisotropy = 144.2727 XX= 84.6123 YX= 40.3536 ZX= 30.1428 XY= 43.2632 YY= 133.3829 ZY= 47.5197 XZ= 25.0678 YZ= 49.8307 ZZ= 28.2809 Eigenvalues: 7.4034 60.5988 178.2738 30 C Isotropic = 81.2796 Anisotropy = 142.7334 XX= 55.6815 YX= 68.0247 ZX= 1.7440 XY= 68.2045 YY= 118.6678 ZY= 44.3871 XZ= 5.7100 YZ= 42.3299 ZZ= 69.4894 Eigenvalues: 4.7436 62.6599 176.4352 31 C Isotropic = 45.8302 Anisotropy = 80.7493 XX= 9.1396 YX= 36.0508 ZX= 37.2928 XY= 34.7274 YY= 81.0993 ZY= -3.1332 XZ= 44.6425 YZ= -3.5868 ZZ= 47.2519 Eigenvalues: -26.5242 64.3518 99.6631 32 H Isotropic = 23.9963 Anisotropy = 4.4227 XX= 25.1282 YX= 2.1423 ZX= 1.1015 XY= 2.7708 YY= 23.6147 ZY= -1.4815 XZ= 1.3218 YZ= -1.4883 ZZ= 23.2461 Eigenvalues: 20.4770 24.5671 26.9448 33 H Isotropic = 24.6302 Anisotropy = 7.8691 XX= 22.2142 YX= 3.3528 ZX= 2.4887 XY= 3.4344 YY= 28.3461 ZY= 0.3534 XZ= 0.1611 YZ= -0.7003 ZZ= 23.3302 Eigenvalues: 20.1827 23.8316 29.8762 34 H Isotropic = 25.8639 Anisotropy = 26.7790 XX= 22.6015 YX= -1.9678 ZX= -3.2031 XY= -0.3241 YY= 20.5406 ZY= -15.9596 XZ= -1.2523 YZ= -13.1794 ZZ= 34.4497 Eigenvalues: 10.9497 22.9255 43.7166 35 H Isotropic = 27.7105 Anisotropy = 6.1012 XX= 29.6967 YX= -2.2915 ZX= -1.7768 XY= -2.2710 YY= 26.9863 ZY= -5.0919 XZ= -0.1203 YZ= -3.6868 ZZ= 26.4486 Eigenvalues: 21.6777 29.6760 31.7780 36 H Isotropic = 23.8873 Anisotropy = 5.8422 XX= 25.5604 YX= -1.6879 ZX= -0.1692 XY= -0.1738 YY= 19.6763 ZY= -2.8166 XZ= 1.4656 YZ= -2.6438 ZZ= 26.4251 Eigenvalues: 18.6460 25.2337 27.7821 37 H Isotropic = 23.5277 Anisotropy = 9.0160 XX= 23.5621 YX= -2.2319 ZX= 2.5768 XY= -2.2487 YY= 18.8916 ZY= -0.6311 XZ= 1.7876 YZ= -2.6329 ZZ= 28.1294 Eigenvalues: 17.9371 23.1077 29.5384 38 H Isotropic = 23.6660 Anisotropy = 5.9975 XX= 26.0976 YX= -3.0443 ZX= -0.1956 XY= -3.1453 YY= 21.2299 ZY= -0.7200 XZ= 0.4694 YZ= -1.0011 ZZ= 23.6705 Eigenvalues: 19.6003 23.7334 27.6644 39 H Isotropic = 23.5959 Anisotropy = 7.0053 XX= 22.7445 YX= -1.9395 ZX= 1.4289 XY= -1.7447 YY= 20.7087 ZY= -2.1339 XZ= 0.7769 YZ= -1.5749 ZZ= 27.3345 Eigenvalues: 19.4694 23.0522 28.2661 40 H Isotropic = 23.1116 Anisotropy = 9.8620 XX= 24.7076 YX= -4.3651 ZX= 1.5487 XY= -5.5841 YY= 20.8597 ZY= -3.8047 XZ= 1.1454 YZ= -2.7591 ZZ= 23.7675 Eigenvalues: 16.8348 22.8138 29.6863 41 H Isotropic = 24.2347 Anisotropy = 11.3466 XX= 22.9798 YX= -1.3427 ZX= -4.9647 XY= -0.4152 YY= 20.3912 ZY= -1.2067 XZ= -4.2951 YZ= -0.9813 ZZ= 29.3331 Eigenvalues: 19.1636 21.7415 31.7991 42 H Isotropic = 24.3949 Anisotropy = 3.3221 XX= 25.2202 YX= -2.3817 ZX= -0.6124 XY= -2.2035 YY= 22.3154 ZY= -1.6056 XZ= -0.6474 YZ= -1.6483 ZZ= 25.6493 Eigenvalues: 20.4750 26.1001 26.6097 43 H Isotropic = 24.2616 Anisotropy = 5.5942 XX= 23.8659 YX= -1.4558 ZX= -1.1538 XY= -1.3411 YY= 21.8786 ZY= -2.3355 XZ= -0.8232 YZ= -2.3472 ZZ= 27.0404 Eigenvalues: 20.2149 24.5790 27.9911 44 H Isotropic = 27.1820 Anisotropy = 5.0568 XX= 28.5154 YX= -1.3437 ZX= 1.8614 XY= -2.7198 YY= 28.1379 ZY= -0.5294 XZ= -0.2375 YZ= -0.7353 ZZ= 24.8926 Eigenvalues: 24.7027 26.2900 30.5532 45 H Isotropic = 27.7812 Anisotropy = 8.1579 XX= 26.1269 YX= 4.7815 ZX= -2.4963 XY= 4.0607 YY= 28.1885 ZY= -2.9829 XZ= -0.4720 YZ= -1.1105 ZZ= 29.0283 Eigenvalues: 22.6159 27.5079 33.2198 46 H Isotropic = 29.9480 Anisotropy = 6.9418 XX= 29.8574 YX= -2.0445 ZX= 0.7114 XY= -3.4002 YY= 32.8260 ZY= 1.4733 XZ= 0.2935 YZ= 1.4038 ZZ= 27.1606 Eigenvalues: 26.3301 28.9380 34.5759 47 H Isotropic = 30.6854 Anisotropy = 9.9523 XX= 31.6010 YX= 4.8490 ZX= -0.0229 XY= 6.2348 YY= 31.5175 ZY= 2.3073 XZ= 0.1288 YZ= 1.3990 ZZ= 28.9376 Eigenvalues: 25.5170 29.2189 37.3203 48 H Isotropic = 30.8266 Anisotropy = 7.5957 XX= 26.4437 YX= 3.2957 ZX= 0.0362 XY= 3.2785 YY= 30.2049 ZY= -0.7060 XZ= 1.4361 YZ= 0.0191 ZZ= 35.8314 Eigenvalues: 24.4796 32.1099 35.8904 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 -- -89.09878 -24.85532 -24.84127 -19.27585 -14.54481 Alpha occ. eigenvalues -- -14.47921 -14.47770 -14.46334 -14.44541 -10.39879 Alpha occ. eigenvalues -- -10.39398 -10.39122 -10.38940 -10.36682 -10.36119 Alpha occ. eigenvalues -- -10.35554 -10.35288 -10.35220 -10.34976 -10.34473 Alpha occ. eigenvalues -- -10.34211 -10.33633 -10.33446 -10.33324 -10.33235 Alpha occ. eigenvalues -- -10.32635 -10.32572 -10.32307 -10.32297 -10.31863 Alpha occ. eigenvalues -- -10.29929 -8.11846 -6.06754 -6.06381 -6.06079 Alpha occ. eigenvalues -- -1.34112 -1.33074 -1.18776 -1.14472 -1.09462 Alpha occ. eigenvalues -- -1.01831 -1.00904 -0.98761 -0.98582 -0.94860 Alpha occ. eigenvalues -- -0.93241 -0.92143 -0.90586 -0.88238 -0.87225 Alpha occ. eigenvalues -- -0.86088 -0.84363 -0.83636 -0.77558 -0.76186 Alpha occ. eigenvalues -- -0.74689 -0.73273 -0.72799 -0.72105 -0.70358 Alpha occ. eigenvalues -- -0.69130 -0.68916 -0.65968 -0.65805 -0.64038 Alpha occ. eigenvalues -- -0.63239 -0.63020 -0.61775 -0.61019 -0.59525 Alpha occ. eigenvalues -- -0.58329 -0.57585 -0.57206 -0.56413 -0.55806 Alpha occ. eigenvalues -- -0.55343 -0.55259 -0.54089 -0.53518 -0.53362 Alpha occ. eigenvalues -- -0.52765 -0.52504 -0.52141 -0.51509 -0.51394 Alpha occ. eigenvalues -- -0.50427 -0.49897 -0.49545 -0.48843 -0.47370 Alpha occ. eigenvalues -- -0.47263 -0.46697 -0.46617 -0.45881 -0.45497 Alpha occ. eigenvalues -- -0.44919 -0.44823 -0.44223 -0.43312 -0.42818 Alpha occ. eigenvalues -- -0.42213 -0.41735 -0.38667 -0.38519 -0.37263 Alpha occ. eigenvalues -- -0.37068 -0.36822 -0.36513 -0.35301 -0.34603 Alpha occ. eigenvalues -- -0.33995 -0.32252 -0.31018 Alpha virt. eigenvalues -- -0.00417 0.03008 0.04294 0.04891 0.06372 Alpha virt. eigenvalues -- 0.07809 0.08181 0.10382 0.10627 0.13003 Alpha virt. eigenvalues -- 0.15065 0.15985 0.17210 0.17543 0.17907 Alpha virt. eigenvalues -- 0.19053 0.19931 0.20560 0.20674 0.21494 Alpha virt. eigenvalues -- 0.22280 0.22576 0.23072 0.23406 0.24286 Alpha virt. eigenvalues -- 0.24486 0.24693 0.25275 0.25502 0.25635 Alpha virt. eigenvalues -- 0.25996 0.26774 0.27084 0.27804 0.28715 Alpha virt. eigenvalues -- 0.29768 0.30229 0.30589 0.31220 0.31976 Alpha virt. eigenvalues -- 0.32533 0.33357 0.33815 0.34422 0.35506 Alpha virt. eigenvalues -- 0.36059 0.37159 0.37730 0.38320 0.39225 Alpha virt. eigenvalues -- 0.40066 0.40496 0.41462 0.42311 0.43770 Alpha virt. eigenvalues -- 0.44345 0.46122 0.46685 0.47459 0.48060 Alpha virt. eigenvalues -- 0.51019 0.51067 0.52209 0.54078 0.55186 Alpha virt. eigenvalues -- 0.56488 0.56961 0.57511 0.58171 0.58873 Alpha virt. eigenvalues -- 0.59450 0.60386 0.60678 0.60711 0.61696 Alpha virt. eigenvalues -- 0.61753 0.62533 0.62716 0.63544 0.63955 Alpha virt. eigenvalues -- 0.64278 0.64879 0.65287 0.65736 0.66140 Alpha virt. eigenvalues -- 0.66195 0.66571 0.66845 0.67510 0.67635 Alpha virt. eigenvalues -- 0.67765 0.68472 0.68770 0.69627 0.70077 Alpha virt. eigenvalues -- 0.71257 0.71367 0.72804 0.73004 0.73495 Alpha virt. eigenvalues -- 0.73525 0.74227 0.74748 0.75574 0.76472 Alpha virt. eigenvalues -- 0.77920 0.78160 0.78459 0.79471 0.80353 Alpha virt. eigenvalues -- 0.80664 0.81425 0.82025 0.82928 0.84557 Alpha virt. eigenvalues -- 0.84674 0.85507 0.86148 0.86302 0.86709 Alpha virt. eigenvalues -- 0.87178 0.87350 0.87843 0.88451 0.89301 Alpha virt. eigenvalues -- 0.89812 0.90146 0.90409 0.90714 0.91855 Alpha virt. eigenvalues -- 0.91924 0.92111 0.92897 0.93182 0.94094 Alpha virt. eigenvalues -- 0.94613 0.94939 0.95811 0.96134 0.96354 Alpha virt. eigenvalues -- 0.96908 0.97406 0.98053 0.98745 0.99693 Alpha virt. eigenvalues -- 1.00167 1.00401 1.01513 1.02190 1.02390 Alpha virt. eigenvalues -- 1.03708 1.04158 1.04302 1.05858 1.06849 Alpha virt. eigenvalues -- 1.08002 1.08593 1.09502 1.09918 1.10217 Alpha virt. eigenvalues -- 1.11924 1.13443 1.14508 1.16673 1.17998 Alpha virt. eigenvalues -- 1.18278 1.18772 1.19239 1.19773 1.21100 Alpha virt. eigenvalues -- 1.21625 1.23209 1.24469 1.25336 1.25971 Alpha virt. eigenvalues -- 1.26788 1.27823 1.28498 1.28747 1.29914 Alpha virt. eigenvalues -- 1.30615 1.31518 1.32793 1.34478 1.35131 Alpha virt. eigenvalues -- 1.36165 1.36902 1.37219 1.38838 1.39074 Alpha virt. eigenvalues -- 1.41094 1.41452 1.42567 1.43422 1.43830 Alpha virt. eigenvalues -- 1.44448 1.44996 1.45390 1.45783 1.45874 Alpha virt. eigenvalues -- 1.46344 1.47247 1.48565 1.48892 1.50352 Alpha virt. eigenvalues -- 1.51179 1.51443 1.52173 1.53452 1.54929 Alpha virt. eigenvalues -- 1.55140 1.56466 1.57425 1.58644 1.58698 Alpha virt. eigenvalues -- 1.59312 1.60130 1.60472 1.61997 1.62496 Alpha virt. eigenvalues -- 1.63668 1.64922 1.67823 1.68406 1.70922 Alpha virt. eigenvalues -- 1.71693 1.74405 1.74782 1.76358 1.77587 Alpha virt. eigenvalues -- 1.78421 1.81656 1.83320 1.83537 1.84149 Alpha virt. eigenvalues -- 1.84788 1.85382 1.86042 1.87263 1.88084 Alpha virt. eigenvalues -- 1.88272 1.88882 1.90012 1.90405 1.91291 Alpha virt. eigenvalues -- 1.91553 1.92483 1.93368 1.94183 1.95128 Alpha virt. eigenvalues -- 1.95296 1.96433 1.96951 1.98053 1.98846 Alpha virt. eigenvalues -- 1.99755 2.00455 2.01030 2.01695 2.01801 Alpha virt. eigenvalues -- 2.02341 2.02545 2.03165 2.03851 2.04545 Alpha virt. eigenvalues -- 2.04795 2.05263 2.05606 2.06260 2.06992 Alpha virt. eigenvalues -- 2.08593 2.09238 2.10269 2.11408 2.13216 Alpha virt. eigenvalues -- 2.13577 2.14487 2.14859 2.15576 2.16293 Alpha virt. eigenvalues -- 2.17612 2.18114 2.18558 2.19365 2.19497 Alpha virt. eigenvalues -- 2.20237 2.21873 2.23013 2.23589 2.24805 Alpha virt. eigenvalues -- 2.25178 2.26603 2.29232 2.30856 2.31032 Alpha virt. eigenvalues -- 2.31426 2.32441 2.33301 2.34806 2.34990 Alpha virt. eigenvalues -- 2.35930 2.36449 2.36979 2.37621 2.38347 Alpha virt. eigenvalues -- 2.38812 2.40415 2.40700 2.41114 2.41818 Alpha virt. eigenvalues -- 2.43414 2.43740 2.44266 2.44946 2.45539 Alpha virt. eigenvalues -- 2.47537 2.48034 2.48660 2.48778 2.49748 Alpha virt. eigenvalues -- 2.49922 2.51990 2.52829 2.53145 2.54096 Alpha virt. eigenvalues -- 2.55825 2.56994 2.57338 2.57885 2.58509 Alpha virt. eigenvalues -- 2.59343 2.59865 2.60664 2.61380 2.62376 Alpha virt. eigenvalues -- 2.64129 2.65232 2.65982 2.66276 2.67105 Alpha virt. eigenvalues -- 2.67487 2.68198 2.70031 2.70851 2.71605 Alpha virt. eigenvalues -- 2.72097 2.72806 2.73545 2.74089 2.74247 Alpha virt. eigenvalues -- 2.75283 2.77104 2.77229 2.78738 2.79230 Alpha virt. eigenvalues -- 2.80375 2.81502 2.83165 2.83618 2.84082 Alpha virt. eigenvalues -- 2.85905 2.86213 2.88322 2.89851 2.90628 Alpha virt. eigenvalues -- 2.91775 2.91885 2.93149 2.94582 2.96700 Alpha virt. eigenvalues -- 2.98221 2.99624 3.00234 3.01852 3.03027 Alpha virt. eigenvalues -- 3.04579 3.05624 3.10851 3.12370 3.13753 Alpha virt. eigenvalues -- 3.14562 3.15162 3.16669 3.17570 3.21613 Alpha virt. eigenvalues -- 3.23201 3.25751 3.26652 3.27613 3.30162 Alpha virt. eigenvalues -- 3.31827 3.33764 3.34851 3.38214 3.41940 Alpha virt. eigenvalues -- 3.44704 3.45291 3.47073 3.48156 3.54491 Alpha virt. eigenvalues -- 3.55630 3.56797 3.57449 3.58147 3.60077 Alpha virt. eigenvalues -- 3.61159 3.66299 3.67799 3.86168 3.88042 Alpha virt. eigenvalues -- 3.92465 4.03733 4.12199 4.14380 4.15042 Alpha virt. eigenvalues -- 4.18405 4.20092 4.21441 4.23801 4.24349 Alpha virt. eigenvalues -- 4.27163 4.30977 4.34267 4.35027 4.39204 Alpha virt. eigenvalues -- 4.42689 4.47346 4.49067 4.51036 4.52560 Alpha virt. eigenvalues -- 4.54493 4.55888 4.61146 4.72221 4.73044 Alpha virt. eigenvalues -- 4.77139 4.83987 4.94928 4.99536 5.39666 Alpha virt. eigenvalues -- 5.85870 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.290450 -0.000064 0.000000 -0.000371 -0.000013 -0.000002 2 F -0.000064 9.105000 0.000000 0.000018 -0.000086 -0.000001 3 F 0.000000 0.000000 9.097263 0.000000 -0.000000 -0.000000 4 O -0.000371 0.000018 0.000000 8.233856 -0.002476 0.003196 5 N -0.000013 -0.000086 -0.000000 -0.002476 6.706646 0.294708 6 N -0.000002 -0.000001 -0.000000 0.003196 0.294708 6.767427 7 N -0.000000 -0.000000 0.000000 -0.000049 -0.077964 -0.069095 8 N -0.082148 -0.000000 0.000000 -0.018312 0.000012 -0.000033 9 N -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 10 C -0.000000 0.000000 -0.000000 0.000311 -0.119718 0.484020 11 C 0.000000 0.000011 -0.000001 0.000641 0.385918 -0.105910 12 C 0.001349 -0.005952 0.000000 -0.058201 0.246276 -0.049298 13 C 0.001271 0.002374 -0.000031 0.233981 -0.053448 -0.002211 14 C -0.053600 -0.007545 0.000000 -0.045616 0.003716 0.000003 15 C 0.000391 -0.000118 -0.000000 -0.004779 -0.000088 0.000000 16 C 0.323907 0.000283 -0.000000 -0.009204 0.000052 -0.000035 17 C 0.311520 -0.000000 0.000000 -0.000041 0.000000 0.000001 18 C -0.077861 0.000000 0.000000 0.000437 0.000000 -0.000003 19 C -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 20 C 0.003344 0.000000 -0.000000 0.000092 -0.000000 -0.000002 21 C 0.000204 -0.000000 0.000000 0.000000 0.000000 -0.000000 22 C 0.000001 -0.000000 0.000000 -0.000000 -0.000000 0.000000 23 C -0.000001 0.000000 0.000000 0.000000 0.000000 -0.000000 24 C 0.000015 -0.000000 0.000000 -0.000001 0.000000 0.000000 25 C 0.000050 -0.000000 -0.000000 -0.000113 0.000000 0.000002 26 C -0.000192 -0.061433 0.003476 -0.052678 -0.003823 0.000012 27 C 0.000003 0.002733 -0.036919 -0.006642 0.000618 0.000042 28 C 0.000000 -0.000075 0.284236 0.000836 -0.000023 0.000002 29 C 0.000000 0.002875 -0.042172 -0.000005 0.000019 0.000000 30 C -0.000001 -0.042773 0.003199 -0.000056 0.000004 0.000001 31 C -0.000022 0.281124 0.000108 0.002812 -0.001194 -0.000013 32 H 0.000000 -0.000000 -0.000000 0.000003 0.004924 -0.045870 33 H -0.000000 -0.000015 -0.000000 0.000021 -0.042641 0.002837 34 H 0.000909 0.000001 0.000000 0.289722 -0.000525 0.002039 35 H -0.002044 0.015860 0.000000 0.003259 0.000009 -0.000002 36 H -0.027064 0.000000 0.000000 0.000000 0.000000 0.000000 37 H -0.000032 -0.000000 0.000000 0.000000 -0.000000 -0.000000 38 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 39 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 40 H 0.000030 -0.000000 0.000000 0.000100 0.000000 -0.000003 41 H 0.000000 -0.000013 -0.000850 0.015151 -0.000050 0.000017 42 H -0.000000 -0.000017 -0.001037 0.000000 0.000000 0.000000 43 H 0.000000 -0.000095 -0.000016 0.000000 -0.000000 0.000000 44 H 0.000136 0.013302 -0.000000 0.003176 -0.033044 0.002710 45 H -0.000920 0.000127 -0.000000 -0.002196 -0.032528 0.004896 46 H 0.000117 -0.000005 0.000000 0.011069 -0.000002 -0.000000 47 H 0.002420 -0.000002 0.000000 0.000161 0.000001 -0.000000 48 H -0.000211 0.000059 -0.000000 0.000015 -0.000000 -0.000000 7 8 9 10 11 12 1 S -0.000000 -0.082148 -0.000000 -0.000000 0.000000 0.001349 2 F -0.000000 -0.000000 0.000000 0.000000 0.000011 -0.005952 3 F 0.000000 0.000000 0.000000 -0.000000 -0.000001 0.000000 4 O -0.000049 -0.018312 0.000000 0.000311 0.000641 -0.058201 5 N -0.077964 0.000012 -0.000000 -0.119718 0.385918 0.246276 6 N -0.069095 -0.000033 -0.000000 0.484020 -0.105910 -0.049298 7 N 6.740960 0.000000 0.000000 0.460665 0.518244 0.005508 8 N 0.000000 6.930441 -0.000000 0.000000 -0.000003 -0.005756 9 N 0.000000 -0.000000 6.686822 -0.000000 -0.000000 0.000000 10 C 0.460665 0.000000 -0.000000 4.697779 -0.123608 0.007856 11 C 0.518244 -0.000003 -0.000000 -0.123608 4.694501 -0.035850 12 C 0.005508 -0.005756 0.000000 0.007856 -0.035850 5.038996 13 C 0.000066 -0.002172 -0.000000 0.000267 -0.004730 0.340085 14 C -0.000000 -0.060196 0.000000 0.000006 0.000127 -0.068061 15 C 0.000000 -0.004201 -0.000000 -0.000000 -0.000000 0.004888 16 C -0.000000 0.421492 0.000000 0.000001 -0.000009 -0.007068 17 C 0.000000 -0.103137 -0.000000 0.000000 0.000000 -0.000080 18 C 0.000000 0.433326 -0.000000 -0.000000 -0.000000 -0.000037 19 C -0.000000 -0.000000 0.912049 -0.000000 -0.000000 0.000000 20 C -0.000000 -0.063995 0.000012 -0.000000 -0.000000 0.000024 21 C -0.000000 0.004245 -0.000090 -0.000000 -0.000000 0.000000 22 C 0.000000 -0.000120 0.000141 0.000000 0.000000 -0.000000 23 C -0.000000 -0.000008 -0.095344 -0.000000 -0.000000 0.000000 24 C 0.000000 0.000613 0.000166 0.000000 0.000000 -0.000000 25 C 0.000000 -0.005136 -0.000090 0.000000 0.000000 -0.000004 26 C -0.000323 0.000006 -0.000000 -0.000052 0.003703 -0.070321 27 C -0.000289 -0.000002 -0.000000 0.000122 0.002491 0.000046 28 C -0.000040 0.000000 0.000000 0.000004 0.000072 0.000013 29 C -0.000003 -0.000000 0.000000 -0.000000 -0.000098 0.000001 30 C 0.000008 0.000000 0.000000 -0.000001 -0.000588 -0.000063 31 C 0.000062 0.000005 0.000000 0.000000 -0.000458 -0.000148 32 H -0.039390 0.000000 0.000000 0.405380 0.005772 -0.000121 33 H -0.026883 -0.000000 -0.000000 0.005267 0.391671 0.002334 34 H 0.000003 0.051342 0.000000 0.000014 0.000033 -0.002089 35 H 0.000000 0.003867 -0.000000 -0.000000 -0.000003 -0.001373 36 H 0.000000 0.003683 0.000000 0.000000 0.000000 -0.000000 37 H -0.000000 0.000033 -0.000000 0.000000 -0.000000 0.000000 38 H 0.000000 0.000001 0.000522 0.000000 0.000000 -0.000000 39 H 0.000000 -0.000001 0.000508 0.000000 0.000000 -0.000000 40 H -0.000000 0.009053 -0.000000 -0.000000 -0.000000 0.000005 41 H 0.000006 0.000002 -0.000000 0.000045 -0.000044 0.000419 42 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 43 H 0.000000 0.000000 0.000000 -0.000000 -0.000004 0.000005 44 H 0.000098 0.000191 0.000000 -0.000207 -0.000752 0.373742 45 H -0.000197 0.002661 -0.000000 0.000007 0.003844 0.382351 46 H 0.000000 0.003951 -0.000000 -0.000000 -0.000000 0.000391 47 H 0.000000 -0.000222 0.000000 -0.000000 -0.000000 -0.000063 48 H -0.000000 0.000095 -0.000000 -0.000000 0.000001 0.000043 13 14 15 16 17 18 1 S 0.001271 -0.053600 0.000391 0.323907 0.311520 -0.077861 2 F 0.002374 -0.007545 -0.000118 0.000283 -0.000000 0.000000 3 F -0.000031 0.000000 -0.000000 -0.000000 0.000000 0.000000 4 O 0.233981 -0.045616 -0.004779 -0.009204 -0.000041 0.000437 5 N -0.053448 0.003716 -0.000088 0.000052 0.000000 0.000000 6 N -0.002211 0.000003 0.000000 -0.000035 0.000001 -0.000003 7 N 0.000066 -0.000000 0.000000 -0.000000 0.000000 0.000000 8 N -0.002172 -0.060196 -0.004201 0.421492 -0.103137 0.433326 9 N -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 10 C 0.000267 0.000006 -0.000000 0.000001 0.000000 -0.000000 11 C -0.004730 0.000127 -0.000000 -0.000009 0.000000 -0.000000 12 C 0.340085 -0.068061 0.004888 -0.007068 -0.000080 -0.000037 13 C 4.886907 0.336537 -0.043093 -0.032413 -0.000048 0.000317 14 C 0.336537 5.169277 0.348277 0.317303 0.002696 0.004281 15 C -0.043093 0.348277 4.987970 -0.056884 -0.000030 0.000073 16 C -0.032413 0.317303 -0.056884 5.123096 -0.063834 -0.068614 17 C -0.000048 0.002696 -0.000030 -0.063834 5.411167 0.534054 18 C 0.000317 0.004281 0.000073 -0.068614 0.534054 4.659059 19 C 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000006 20 C -0.000025 -0.000095 0.000006 0.011960 -0.071753 0.351291 21 C -0.000000 0.000003 -0.000000 -0.000067 -0.015916 -0.046550 22 C 0.000000 -0.000000 -0.000000 0.000002 0.000207 0.006189 23 C -0.000000 0.000000 0.000000 0.000001 -0.000000 0.000381 24 C 0.000000 -0.000000 -0.000000 -0.000015 -0.000184 0.006373 25 C 0.000006 -0.000025 -0.000003 -0.000090 0.009573 -0.042464 26 C 0.296458 -0.050272 -0.009711 0.005990 0.000001 0.000007 27 C -0.035288 0.000885 0.000906 -0.000106 -0.000000 -0.000000 28 C 0.004455 -0.000023 0.000006 0.000001 0.000000 -0.000000 29 C -0.000181 0.000019 0.000012 0.000000 -0.000000 -0.000000 30 C 0.006041 -0.000135 -0.000112 -0.000001 0.000000 0.000000 31 C -0.055170 -0.003592 -0.002063 0.000132 0.000000 0.000000 32 H 0.000002 -0.000000 0.000000 -0.000000 -0.000000 0.000000 33 H -0.000308 0.000007 0.000000 0.000000 -0.000000 0.000000 34 H -0.029043 -0.007093 0.000369 -0.006240 0.000422 0.000530 35 H -0.028005 0.374551 -0.031811 -0.035402 0.000029 0.000017 36 H 0.000001 -0.000037 0.000001 0.001988 0.368666 -0.006327 37 H 0.000000 0.000000 -0.000000 -0.000005 0.004311 -0.008479 38 H 0.000000 0.000000 -0.000000 -0.000000 0.000002 -0.000147 39 H 0.000000 -0.000000 -0.000000 -0.000000 0.000001 -0.000140 40 H -0.000024 -0.000005 0.000001 -0.000116 0.000338 -0.009642 41 H -0.012318 0.000399 0.000047 -0.000008 0.000000 -0.000000 42 H 0.000005 -0.000000 0.000000 0.000000 0.000000 -0.000000 43 H -0.000111 -0.000000 0.000001 -0.000000 0.000000 -0.000000 44 H -0.032193 0.001122 -0.000108 0.000331 0.000000 -0.000012 45 H -0.033003 -0.008953 0.000017 0.005069 -0.000073 0.000682 46 H -0.006411 -0.034495 0.389809 -0.007992 -0.000006 0.000037 47 H 0.004429 -0.030863 0.388186 -0.003432 -0.000091 -0.000023 48 H -0.008612 -0.029905 0.387039 0.005395 0.000001 0.000000 19 20 21 22 23 24 1 S -0.000000 0.003344 0.000204 0.000001 -0.000001 0.000015 2 F 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 3 F 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 4 O 0.000000 0.000092 0.000000 -0.000000 0.000000 -0.000001 5 N -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 6 N -0.000000 -0.000002 -0.000000 0.000000 -0.000000 0.000000 7 N -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 8 N -0.000000 -0.063995 0.004245 -0.000120 -0.000008 0.000613 9 N 0.912049 0.000012 -0.000090 0.000141 -0.095344 0.000166 10 C -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 11 C -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 12 C 0.000000 0.000024 0.000000 -0.000000 0.000000 -0.000000 13 C 0.000000 -0.000025 -0.000000 0.000000 -0.000000 0.000000 14 C -0.000000 -0.000095 0.000003 -0.000000 0.000000 -0.000000 15 C 0.000000 0.000006 -0.000000 -0.000000 0.000000 -0.000000 16 C 0.000000 0.011960 -0.000067 0.000002 0.000001 -0.000015 17 C -0.000000 -0.071753 -0.015916 0.000207 -0.000000 -0.000184 18 C -0.000006 0.351291 -0.046550 0.006189 0.000381 0.006373 19 C 4.657877 0.000899 0.004905 -0.038762 0.240834 -0.038697 20 C 0.000899 4.790241 0.547822 -0.030916 -0.020653 -0.032071 21 C 0.004905 0.547822 4.937321 0.510623 -0.041372 -0.047043 22 C -0.038762 -0.030916 0.510623 4.847957 0.541692 -0.029188 23 C 0.240834 -0.020653 -0.041372 0.541692 4.896644 0.538915 24 C -0.038697 -0.032071 -0.047043 -0.029188 0.538915 4.863749 25 C 0.004636 0.512018 -0.055498 -0.045331 -0.040314 0.498359 26 C 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 27 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 28 C -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 30 C 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 31 C 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 32 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 33 H 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 34 H -0.000000 -0.000865 -0.000008 -0.000000 -0.000000 0.000028 35 H -0.000000 0.000003 -0.000000 0.000000 0.000000 0.000000 36 H 0.000000 -0.004706 0.002353 0.000057 0.000000 0.000001 37 H -0.000185 -0.034914 0.376594 -0.029047 0.003030 0.000483 38 H -0.004154 0.002311 -0.025891 0.381255 -0.037249 0.003416 39 H -0.004241 0.002362 0.000438 0.003449 -0.037844 0.382061 40 H -0.000173 -0.036260 0.004008 0.000455 0.003123 -0.031515 41 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 42 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 43 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 44 H -0.000000 -0.000001 -0.000000 0.000000 -0.000000 0.000000 45 H -0.000000 -0.000034 -0.000001 0.000000 0.000000 -0.000000 46 H -0.000000 -0.000004 0.000000 -0.000000 0.000000 0.000000 47 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 48 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 25 26 27 28 29 30 1 S 0.000050 -0.000192 0.000003 0.000000 0.000000 -0.000001 2 F -0.000000 -0.061433 0.002733 -0.000075 0.002875 -0.042773 3 F -0.000000 0.003476 -0.036919 0.284236 -0.042172 0.003199 4 O -0.000113 -0.052678 -0.006642 0.000836 -0.000005 -0.000056 5 N 0.000000 -0.003823 0.000618 -0.000023 0.000019 0.000004 6 N 0.000002 0.000012 0.000042 0.000002 0.000000 0.000001 7 N 0.000000 -0.000323 -0.000289 -0.000040 -0.000003 0.000008 8 N -0.005136 0.000006 -0.000002 0.000000 -0.000000 0.000000 9 N -0.000090 -0.000000 -0.000000 0.000000 0.000000 0.000000 10 C 0.000000 -0.000052 0.000122 0.000004 -0.000000 -0.000001 11 C 0.000000 0.003703 0.002491 0.000072 -0.000098 -0.000588 12 C -0.000004 -0.070321 0.000046 0.000013 0.000001 -0.000063 13 C 0.000006 0.296458 -0.035288 0.004455 -0.000181 0.006041 14 C -0.000025 -0.050272 0.000885 -0.000023 0.000019 -0.000135 15 C -0.000003 -0.009711 0.000906 0.000006 0.000012 -0.000112 16 C -0.000090 0.005990 -0.000106 0.000001 0.000000 -0.000001 17 C 0.009573 0.000001 -0.000000 0.000000 -0.000000 0.000000 18 C -0.042464 0.000007 -0.000000 -0.000000 -0.000000 0.000000 19 C 0.004636 0.000000 -0.000000 -0.000000 0.000000 0.000000 20 C 0.512018 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 21 C -0.055498 -0.000000 0.000000 -0.000000 0.000000 -0.000000 22 C -0.045331 -0.000000 0.000000 -0.000000 -0.000000 0.000000 23 C -0.040314 -0.000000 -0.000000 0.000000 -0.000000 0.000000 24 C 0.498359 -0.000000 0.000000 0.000000 0.000000 -0.000000 25 C 4.950407 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 26 C -0.000000 5.224111 0.443364 -0.014943 -0.020584 -0.071347 27 C -0.000000 0.443364 5.115410 0.473244 -0.081497 -0.033176 28 C -0.000000 -0.014943 0.473244 4.490804 0.511540 -0.017651 29 C 0.000000 -0.020584 -0.081497 0.511540 5.051945 0.442843 30 C -0.000000 -0.071347 -0.033176 -0.017651 0.442843 5.024533 31 C -0.000000 0.440157 -0.034941 -0.036908 -0.032300 0.526843 32 H 0.000000 0.000000 0.000001 0.000000 -0.000000 -0.000000 33 H -0.000000 -0.000047 -0.000681 -0.000046 0.000219 0.001411 34 H 0.000469 0.006193 0.000127 -0.000007 0.000000 0.000003 35 H 0.000000 -0.009310 -0.000222 0.000010 -0.000018 0.000292 36 H -0.000136 -0.000000 0.000000 -0.000000 0.000000 -0.000000 37 H 0.003998 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 38 H 0.000473 0.000000 -0.000000 -0.000000 0.000000 -0.000000 39 H -0.026000 0.000000 0.000000 -0.000000 0.000000 -0.000000 40 H 0.380364 -0.000001 0.000000 0.000000 -0.000000 0.000000 41 H -0.000000 -0.028701 0.372314 -0.031873 0.005029 -0.000210 42 H 0.000000 -0.000015 0.004887 -0.029346 0.375440 -0.028571 43 H 0.000000 0.004827 0.000223 0.002443 -0.026247 0.370921 44 H 0.000000 -0.008371 -0.000125 0.000007 -0.000012 0.000213 45 H -0.000001 0.005170 -0.000076 0.000001 -0.000000 -0.000000 46 H -0.000008 -0.001763 0.000448 0.000001 -0.000000 0.000004 47 H 0.000000 0.000030 0.000016 0.000001 -0.000000 0.000000 48 H 0.000000 0.007855 0.000090 -0.000082 -0.000018 -0.000056 31 32 33 34 35 36 1 S -0.000022 0.000000 -0.000000 0.000909 -0.002044 -0.027064 2 F 0.281124 -0.000000 -0.000015 0.000001 0.015860 0.000000 3 F 0.000108 -0.000000 -0.000000 0.000000 0.000000 0.000000 4 O 0.002812 0.000003 0.000021 0.289722 0.003259 0.000000 5 N -0.001194 0.004924 -0.042641 -0.000525 0.000009 0.000000 6 N -0.000013 -0.045870 0.002837 0.002039 -0.000002 0.000000 7 N 0.000062 -0.039390 -0.026883 0.000003 0.000000 0.000000 8 N 0.000005 0.000000 -0.000000 0.051342 0.003867 0.003683 9 N 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 10 C 0.000000 0.405380 0.005267 0.000014 -0.000000 0.000000 11 C -0.000458 0.005772 0.391671 0.000033 -0.000003 0.000000 12 C -0.000148 -0.000121 0.002334 -0.002089 -0.001373 -0.000000 13 C -0.055170 0.000002 -0.000308 -0.029043 -0.028005 0.000001 14 C -0.003592 -0.000000 0.000007 -0.007093 0.374551 -0.000037 15 C -0.002063 0.000000 0.000000 0.000369 -0.031811 0.000001 16 C 0.000132 -0.000000 0.000000 -0.006240 -0.035402 0.001988 17 C 0.000000 -0.000000 -0.000000 0.000422 0.000029 0.368666 18 C 0.000000 0.000000 0.000000 0.000530 0.000017 -0.006327 19 C 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 20 C -0.000000 -0.000000 0.000000 -0.000865 0.000003 -0.004706 21 C -0.000000 -0.000000 0.000000 -0.000008 -0.000000 0.002353 22 C 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000057 23 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 24 C -0.000000 0.000000 -0.000000 0.000028 0.000000 0.000001 25 C -0.000000 0.000000 -0.000000 0.000469 0.000000 -0.000136 26 C 0.440157 0.000000 -0.000047 0.006193 -0.009310 -0.000000 27 C -0.034941 0.000001 -0.000681 0.000127 -0.000222 0.000000 28 C -0.036908 0.000000 -0.000046 -0.000007 0.000010 -0.000000 29 C -0.032300 -0.000000 0.000219 0.000000 -0.000018 0.000000 30 C 0.526843 -0.000000 0.001411 0.000003 0.000292 -0.000000 31 C 4.607305 -0.000000 0.002376 -0.000114 0.001640 -0.000000 32 H -0.000000 0.508367 -0.000095 -0.000000 0.000000 -0.000000 33 H 0.002376 -0.000095 0.484375 -0.000002 -0.000002 -0.000000 34 H -0.000114 -0.000000 -0.000002 0.338494 0.000012 -0.000002 35 H 0.001640 0.000000 -0.000002 0.000012 0.553621 -0.000002 36 H -0.000000 -0.000000 -0.000000 -0.000002 -0.000002 0.457734 37 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.001679 38 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000001 39 H 0.000000 0.000000 -0.000000 -0.000001 -0.000000 0.000000 40 H -0.000000 0.000000 0.000000 0.001163 0.000000 -0.000004 41 H 0.004113 0.000000 0.000003 -0.000235 -0.000021 0.000000 42 H 0.002966 -0.000000 0.000000 -0.000000 0.000000 -0.000000 43 H -0.027830 0.000000 0.000020 -0.000000 0.000003 -0.000000 44 H 0.000350 0.000004 0.000641 0.000069 0.000724 0.000000 45 H 0.000094 -0.000015 -0.000084 0.002335 0.000132 -0.000002 46 H 0.000047 -0.000000 -0.000000 0.000032 0.004482 -0.000000 47 H 0.000065 -0.000000 0.000000 -0.000045 -0.003057 0.000000 48 H 0.001203 -0.000000 0.000000 -0.000023 -0.003247 -0.000000 37 38 39 40 41 42 1 S -0.000032 -0.000000 -0.000000 0.000030 0.000000 -0.000000 2 F -0.000000 0.000000 0.000000 -0.000000 -0.000013 -0.000017 3 F 0.000000 0.000000 -0.000000 0.000000 -0.000850 -0.001037 4 O 0.000000 -0.000000 -0.000000 0.000100 0.015151 0.000000 5 N -0.000000 -0.000000 -0.000000 0.000000 -0.000050 0.000000 6 N -0.000000 0.000000 0.000000 -0.000003 0.000017 0.000000 7 N -0.000000 0.000000 0.000000 -0.000000 0.000006 0.000000 8 N 0.000033 0.000001 -0.000001 0.009053 0.000002 0.000000 9 N -0.000000 0.000522 0.000508 -0.000000 -0.000000 0.000000 10 C 0.000000 0.000000 0.000000 -0.000000 0.000045 -0.000000 11 C -0.000000 0.000000 0.000000 -0.000000 -0.000044 -0.000000 12 C 0.000000 -0.000000 -0.000000 0.000005 0.000419 -0.000000 13 C 0.000000 0.000000 0.000000 -0.000024 -0.012318 0.000005 14 C 0.000000 0.000000 -0.000000 -0.000005 0.000399 -0.000000 15 C -0.000000 -0.000000 -0.000000 0.000001 0.000047 0.000000 16 C -0.000005 -0.000000 -0.000000 -0.000116 -0.000008 0.000000 17 C 0.004311 0.000002 0.000001 0.000338 0.000000 0.000000 18 C -0.008479 -0.000147 -0.000140 -0.009642 -0.000000 -0.000000 19 C -0.000185 -0.004154 -0.004241 -0.000173 -0.000000 0.000000 20 C -0.034914 0.002311 0.002362 -0.036260 -0.000000 -0.000000 21 C 0.376594 -0.025891 0.000438 0.004008 -0.000000 -0.000000 22 C -0.029047 0.381255 0.003449 0.000455 -0.000000 -0.000000 23 C 0.003030 -0.037249 -0.037844 0.003123 -0.000000 -0.000000 24 C 0.000483 0.003416 0.382061 -0.031515 0.000000 0.000000 25 C 0.003998 0.000473 -0.026000 0.380364 -0.000000 0.000000 26 C -0.000000 0.000000 0.000000 -0.000001 -0.028701 -0.000015 27 C -0.000000 -0.000000 0.000000 0.000000 0.372314 0.004887 28 C -0.000000 -0.000000 -0.000000 0.000000 -0.031873 -0.029346 29 C -0.000000 0.000000 0.000000 -0.000000 0.005029 0.375440 30 C 0.000000 -0.000000 -0.000000 0.000000 -0.000210 -0.028571 31 C 0.000000 -0.000000 0.000000 -0.000000 0.004113 0.002966 32 H -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 33 H 0.000000 -0.000000 -0.000000 0.000000 0.000003 0.000000 34 H -0.000000 0.000000 -0.000001 0.001163 -0.000235 -0.000000 35 H 0.000000 -0.000000 -0.000000 0.000000 -0.000021 0.000000 36 H 0.001679 -0.000001 0.000000 -0.000004 0.000000 -0.000000 37 H 0.532401 -0.003713 0.000013 -0.000120 0.000000 -0.000000 38 H -0.003713 0.510131 -0.000116 0.000013 -0.000000 0.000000 39 H 0.000013 -0.000116 0.509465 -0.003641 0.000000 -0.000000 40 H -0.000120 0.000013 -0.003641 0.519270 0.000000 0.000000 41 H 0.000000 -0.000000 0.000000 0.000000 0.498065 -0.000105 42 H -0.000000 0.000000 -0.000000 0.000000 -0.000105 0.509550 43 H 0.000000 -0.000000 -0.000000 -0.000000 0.000008 -0.004263 44 H -0.000000 0.000000 0.000000 -0.000000 -0.000023 0.000000 45 H -0.000000 0.000000 0.000000 -0.000001 -0.000015 0.000000 46 H 0.000000 -0.000000 -0.000000 0.000059 0.000041 -0.000000 47 H 0.000000 -0.000000 0.000000 0.000000 0.000002 -0.000000 48 H 0.000000 0.000000 0.000000 -0.000000 -0.000005 0.000000 43 44 45 46 47 48 1 S 0.000000 0.000136 -0.000920 0.000117 0.002420 -0.000211 2 F -0.000095 0.013302 0.000127 -0.000005 -0.000002 0.000059 3 F -0.000016 -0.000000 -0.000000 0.000000 0.000000 -0.000000 4 O 0.000000 0.003176 -0.002196 0.011069 0.000161 0.000015 5 N -0.000000 -0.033044 -0.032528 -0.000002 0.000001 -0.000000 6 N 0.000000 0.002710 0.004896 -0.000000 -0.000000 -0.000000 7 N 0.000000 0.000098 -0.000197 0.000000 0.000000 -0.000000 8 N 0.000000 0.000191 0.002661 0.003951 -0.000222 0.000095 9 N 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 10 C -0.000000 -0.000207 0.000007 -0.000000 -0.000000 -0.000000 11 C -0.000004 -0.000752 0.003844 -0.000000 -0.000000 0.000001 12 C 0.000005 0.373742 0.382351 0.000391 -0.000063 0.000043 13 C -0.000111 -0.032193 -0.033003 -0.006411 0.004429 -0.008612 14 C -0.000000 0.001122 -0.008953 -0.034495 -0.030863 -0.029905 15 C 0.000001 -0.000108 0.000017 0.389809 0.388186 0.387039 16 C -0.000000 0.000331 0.005069 -0.007992 -0.003432 0.005395 17 C 0.000000 0.000000 -0.000073 -0.000006 -0.000091 0.000001 18 C -0.000000 -0.000012 0.000682 0.000037 -0.000023 0.000000 19 C 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 20 C -0.000000 -0.000001 -0.000034 -0.000004 0.000000 -0.000000 21 C -0.000000 -0.000000 -0.000001 0.000000 -0.000000 0.000000 22 C 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 23 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 24 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 25 C 0.000000 0.000000 -0.000001 -0.000008 0.000000 0.000000 26 C 0.004827 -0.008371 0.005170 -0.001763 0.000030 0.007855 27 C 0.000223 -0.000125 -0.000076 0.000448 0.000016 0.000090 28 C 0.002443 0.000007 0.000001 0.000001 0.000001 -0.000082 29 C -0.026247 -0.000012 -0.000000 -0.000000 -0.000000 -0.000018 30 C 0.370921 0.000213 -0.000000 0.000004 0.000000 -0.000056 31 C -0.027830 0.000350 0.000094 0.000047 0.000065 0.001203 32 H 0.000000 0.000004 -0.000015 -0.000000 -0.000000 -0.000000 33 H 0.000020 0.000641 -0.000084 -0.000000 0.000000 0.000000 34 H -0.000000 0.000069 0.002335 0.000032 -0.000045 -0.000023 35 H 0.000003 0.000724 0.000132 0.004482 -0.003057 -0.003247 36 H -0.000000 0.000000 -0.000002 -0.000000 0.000000 -0.000000 37 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 38 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 39 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.000000 -0.000000 -0.000001 0.000059 0.000000 -0.000000 41 H 0.000008 -0.000023 -0.000015 0.000041 0.000002 -0.000005 42 H -0.004263 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.508177 0.000002 -0.000000 0.000000 -0.000000 -0.000001 44 H 0.000002 0.527852 -0.019715 -0.000012 -0.000001 -0.000005 45 H -0.000000 -0.019715 0.518469 -0.000007 -0.000002 -0.000002 46 H 0.000000 -0.000012 -0.000007 0.543513 -0.025827 -0.024542 47 H -0.000000 -0.000001 -0.000002 -0.025827 0.552928 -0.025444 48 H -0.000001 -0.000005 -0.000002 -0.024542 -0.025444 0.547133 Mulliken charges: 1 1 S 0.308426 2 F -0.305573 3 F -0.307257 4 O -0.598118 5 N -0.275277 6 N -0.289434 7 N -0.511386 8 N -0.519577 9 N -0.504696 10 C 0.181842 11 C 0.265033 12 C -0.099847 13 C 0.265634 14 C -0.158696 15 C -0.354997 16 C 0.074532 17 C -0.387796 18 C 0.263254 19 C 0.265018 20 C 0.073910 21 C -0.156077 22 C -0.118665 23 C 0.048163 24 C -0.115464 25 C -0.145142 26 C -0.037471 27 C -0.188006 28 C 0.363344 29 C -0.186808 30 C -0.181574 31 C 0.323351 32 H 0.161038 33 H 0.179620 34 H 0.351984 35 H 0.156009 36 H 0.202120 37 H 0.153953 38 H 0.173148 39 H 0.173686 40 H 0.163522 41 H 0.178811 42 H 0.170505 43 H 0.171937 44 H 0.169912 45 H 0.171973 46 H 0.147075 47 H 0.140832 48 H 0.143225 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.308426 2 F -0.305573 3 F -0.307257 4 O -0.246133 5 N -0.275277 6 N -0.289434 7 N -0.511386 8 N -0.519577 9 N -0.504696 10 C 0.342879 11 C 0.444653 12 C 0.242039 13 C 0.265634 14 C -0.002687 15 C 0.076136 16 C 0.074532 17 C -0.185676 18 C 0.263254 19 C 0.265018 20 C 0.073910 21 C -0.002123 22 C 0.054484 23 C 0.048163 24 C 0.058222 25 C 0.018380 26 C -0.037471 27 C -0.009195 28 C 0.363344 29 C -0.016302 30 C -0.009637 31 C 0.323351 Electronic spatial extent (au): = 99848.1977 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -10.5599 Y= 0.4741 Z= -2.7583 Tot= 10.9245 Quadrupole moment (field-independent basis, Debye-Ang): XX= -198.2850 YY= -194.7677 ZZ= -224.3159 XY= -86.8219 XZ= -80.1362 YZ= -6.4401 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.5045 YY= 11.0218 ZZ= -18.5264 XY= -86.8219 XZ= -80.1362 YZ= -6.4401 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -284.5881 YYY= -5034.8113 ZZZ= -3774.5901 XYY= -906.0758 XXY= -1655.9783 XXZ= -1190.5408 XZZ= -904.3211 YZZ= -1526.4491 YYZ= -1188.5274 XYZ= -501.1655 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4070.7730 YYYY= -92052.0033 ZZZZ= -56991.5329 XXXY= -2098.5034 XXXZ= -2684.0445 YYYX= -10676.8902 YYYZ= -26754.2898 ZZZX= -11389.9470 ZZZY= -23407.2951 XXYY= -15893.2623 XXZZ= -10645.6754 YYZZ= -21336.9301 XXYZ= -8320.5202 YYXZ= -4462.6534 ZZXY= -4907.8113 N-N= 3.126508060760D+03 E-N=-1.045362374363D+04 KE= 1.781651324949D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RwB97XD\6-31G(d,p)\C22H17F2N5O1S 1\JACOL\28-Feb-2024\0\\# wB97XD/6-31G(d,p) nmr=giao nosymm scrf(cpcm, solvent=chloroform)\\gaussian input\\0,1\S,0,-2.99177,7.92593,6.672879 \F,0,-2.016731,10.808386,2.83641\F,0,2.401833,9.484241,-0.008825\O,0,1 .073537,8.395173,4.459977\N,0,1.118819,11.162717,5.088451\N,0,2.141139 ,10.899693,5.933426\N,0,2.71665,12.529612,4.474721\N,0,-0.509362,7.358 22,6.484853\N,0,3.786682,4.284873,11.984565\C,0,3.070478,11.743873,5.5 26176\C,0,1.482742,12.129588,4.227293\C,0,-0.105863,10.394599,5.141453 \C,0,-0.065428,9.168565,4.188089\C,0,-1.36392,8.315555,4.368362\C,0,-1 .368355,7.099412,3.430987\C,0,-1.496648,7.856814,5.797018\C,0,-2.20805 ,7.236903,8.038216\C,0,-0.889387,7.009057,7.764256\C,0,2.996929,4.7480 74,11.272886\C,0,0.111153,6.432789,8.68173\C,0,-0.107165,6.404017,10.0 64304\C,0,0.833368,5.849605,10.917471\C,0,2.017889,5.320628,10.392513\ C,0,2.251829,5.352579,9.013691\C,0,1.302059,5.905801,8.169085\C,0,0.05 6814,9.65438,2.746424\C,0,1.182311,9.332426,1.990226\C,0,1.304646,9.80 9474,0.695281\C,0,0.34083,10.608754,0.103111\C,0,-0.787648,10.936441,0 .84631\C,0,-0.908128,10.458265,2.139702\H,0,4.035991,11.799243,6.00847 8\H,0,0.825767,12.505547,3.456208\H,0,0.919303,7.960275,5.317117\H,0,- 2.220497,8.950673,4.131651\H,0,-2.756246,7.023378,8.94359\H,0,-1.01008 2,6.833054,10.48481\H,0,0.659212,5.832669,11.98716\H,0,3.171058,4.9437 08,8.610118\H,0,1.477396,5.927403,7.100011\H,0,1.958701,8.715593,2.422 267\H,0,0.471856,10.964769,-0.911448\H,0,-1.573584,11.558395,0.434848\ H,0,-0.94483,11.045793,4.893639\H,0,-0.215945,10.058803,6.173021\H,0,- 0.485762,6.482549,3.612138\H,0,-2.261964,6.493606,3.598133\H,0,-1.3609 89,7.421107,2.387173\\Version=ES64L-G16RevA.03\HF=-1794.9926575\RMSD=9 .083e-09\Dipole=-4.154579,0.1865286,-1.0851944\Quadrupole=5.5794408,8. 1944605,-13.7739012,-64.5499595,-59.5792811,-4.7880748\PG=C01 [X(C22H1 7F2N5O1S1)]\\@ THOUGH I SPEAK WITH THE TONGUES OF MEN AND OF ANGELS, AND HAVE NOT LOVE, I AM BECOME AS SOUNDING BRASS, A TINKLING CYMBAL. AND THOUGH I HAVE THE GIFT OF PROPHECY, AND UNDERSTAND ALL MYSTERIES, AND ALL KNOWLEDGE. AND THOUGH I HAVE ALL FAITH, SO THAT I COULD REMOVE MOUNTAINS, AND HAVE NOT LOVE, I AM NOTHING. AND THOUGH I BESTOW ALL MY GOODS TO FEED THE POOR, AND THOUGH I GIVE MY BODY TO BE BURNED, AND HAVE NOT LOVE IT PROFITETH ME NOTHING. LOVE SUFFERETH LONG, AND IS KIND, LOVE ENVIETH NOT, LOVE VAUNTETH NOT ITSELF, IS NOT PUFFED UP, DOTH NOT BEHAVE ITSELF UNSEEMLY, SEEKETH NOT HER OWN, IS NOT EASILY PROVOKED, THINKETH NO EVIL, REJOICETH NOT IN INIQUITY, BUT REJOICETH IN THE TRUTH, BEARETH ALL THINGS, BELIEVETH ALL THINGS, HOPETH ALL THINGS, ENDURETH ALL THINGS. LOVE NEVER FAILETH, BUT WHETHER THERE BE PROPHECIES, THEY SHALL FAIL, WHETHER THERE BE TONGUES, THEY SHALL CEASE, WHETHER THERE BE KNOWLEDGE, IT SHALL VANISH AWAY. FOR WE KNOW IN PART, AND WE PROPHESY IN PART. BUT WHEN THAT WHICH IS PERFECT IS COME, THEN THAT WHICH IS IN PART SHALL BE DONE AWAY. WHEN I WAS A CHILD, I SPAKE AS A CHILD, I UNDERSTOOD AS A CHILD, I THOUGHT AS A CHILD. BUT WHEN I BECAME A MAN, I PUT AWAY CHILDISH THINGS. FOR NOW WE SEE THROUGH A GLASS, DARKLY, BUT THEN FACE TO FACE. NOW I KNOW IN PART. BUT THEN SHALL I KNOW EVEN AS ALSO I AM KNOWN. AND NOW ABIDETH FAITH, HOPE AND LOVE, THESE THREE. BUT THE GREATEST OF THESE IS LOVE. I CORINTHIANS 13 Job cpu time: 0 days 0 hours 40 minutes 36.0 seconds. Elapsed time: 0 days 0 hours 10 minutes 24.6 seconds. File lengths (MBytes): RWF= 293 Int= 0 D2E= 0 Chk= 26 Scr= 1 Normal termination of Gaussian 16 at Wed Feb 28 14:43:06 2024.