Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_APF_opt_chloroform_NMR.com Output=Isavuconazole_GALJUC_2113413_APF_opt_chloroform_NMR.log Initial command: /opt/g16/l1.exe "/tmp/Gau-74647.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= 74649. 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. --------------------------------------------------------------- # apf/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=-43/1,2,3,8; 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 -2.96443 7.97725 6.69437 F -2.00536 10.81161 2.79047 F 2.38044 9.36286 -0.05122 O 1.08476 8.43152 4.46865 N 1.11291 11.20701 5.09534 N 2.11156 10.9351 5.9626 N 2.70276 12.62467 4.5779 N -0.48706 7.38068 6.49141 N 3.76336 4.20311 11.9784 C 3.03799 11.80992 5.61155 C 1.48353 12.21179 4.27937 C -0.11117 10.43871 5.10943 C -0.05441 9.19662 4.17683 C -1.35091 8.34059 4.37589 C -1.36311 7.11437 3.45356 C -1.4722 7.89335 5.80695 C -2.18273 7.27857 8.05176 C -0.86255 7.03262 7.77138 C 2.98039 4.68603 11.26689 C 0.1251 6.43794 8.68275 C -0.10919 6.36911 10.0643 C 0.8208 5.79364 10.91444 C 2.01678 5.27859 10.39313 C 2.26642 5.34968 9.01574 C 1.32684 5.92453 8.17406 C 0.06522 9.64851 2.72526 C 1.1821 9.29344 1.96701 C 1.29325 9.72093 0.65249 C 0.32498 10.50224 0.04066 C -0.79388 10.8639 0.7845 C -0.90267 10.43614 2.09791 H 3.98799 11.86515 6.12607 H 0.84182 12.60727 3.50442 H 0.91405 7.9959 5.32634 H -2.21164 8.97242 4.13968 H -2.7329 7.07063 8.95819 H -1.01892 6.78455 10.48537 H 0.63222 5.74766 11.98161 H 3.19181 4.9522 8.61275 H 1.51571 5.97333 7.10756 H 1.95848 8.68467 2.41307 H 0.44621 10.81771 -0.98948 H -1.5837 11.47297 0.35874 H -0.93951 11.09051 4.82673 H -0.25965 10.11453 6.14092 H -0.47955 6.49771 3.63336 H -2.25504 6.50937 3.63596 H -1.36625 7.42143 2.40489 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964428 7.977251 6.694373 2 9 0 -2.005364 10.811608 2.790473 3 9 0 2.380435 9.362862 -0.051218 4 8 0 1.084758 8.431520 4.468650 5 7 0 1.112911 11.207006 5.095342 6 7 0 2.111555 10.935100 5.962603 7 7 0 2.702762 12.624669 4.577896 8 7 0 -0.487056 7.380676 6.491411 9 7 0 3.763363 4.203109 11.978402 10 6 0 3.037990 11.809923 5.611552 11 6 0 1.483525 12.211788 4.279368 12 6 0 -0.111166 10.438707 5.109429 13 6 0 -0.054412 9.196616 4.176828 14 6 0 -1.350905 8.340588 4.375888 15 6 0 -1.363108 7.114366 3.453563 16 6 0 -1.472197 7.893354 5.806947 17 6 0 -2.182727 7.278565 8.051758 18 6 0 -0.862548 7.032623 7.771375 19 6 0 2.980389 4.686027 11.266895 20 6 0 0.125099 6.437941 8.682749 21 6 0 -0.109193 6.369108 10.064297 22 6 0 0.820802 5.793639 10.914440 23 6 0 2.016778 5.278586 10.393134 24 6 0 2.266416 5.349683 9.015740 25 6 0 1.326841 5.924527 8.174062 26 6 0 0.065218 9.648512 2.725261 27 6 0 1.182095 9.293442 1.967009 28 6 0 1.293250 9.720934 0.652489 29 6 0 0.324977 10.502238 0.040655 30 6 0 -0.793877 10.863896 0.784496 31 6 0 -0.902670 10.436142 2.097908 32 1 0 3.987994 11.865153 6.126070 33 1 0 0.841819 12.607271 3.504417 34 1 0 0.914046 7.995896 5.326342 35 1 0 -2.211639 8.972418 4.139679 36 1 0 -2.732903 7.070632 8.958192 37 1 0 -1.018917 6.784546 10.485370 38 1 0 0.632216 5.747664 11.981608 39 1 0 3.191810 4.952195 8.612755 40 1 0 1.515709 5.973326 7.107563 41 1 0 1.958481 8.684672 2.413071 42 1 0 0.446210 10.817713 -0.989482 43 1 0 -1.583699 11.472973 0.358741 44 1 0 -0.939513 11.090511 4.826732 45 1 0 -0.259646 10.114525 6.140918 46 1 0 -0.479551 6.497709 3.633355 47 1 0 -2.255037 6.509369 3.635963 48 1 0 -1.366250 7.421432 2.404887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918721 0.000000 3 F 8.717252 5.423035 0.000000 4 O 4.642856 4.246169 4.793264 0.000000 5 N 5.441775 3.897743 5.612002 2.845498 0.000000 6 N 5.920301 5.198719 6.221758 3.090974 1.350320 7 N 7.628565 5.352431 5.672035 4.495817 2.192064 8 N 2.556260 5.270057 7.413337 2.768833 4.376038 9 N 9.350309 12.703091 13.162344 9.025007 10.171331 10 C 7.203534 5.864345 6.203825 4.066319 2.082285 11 C 6.599079 4.043471 5.260685 3.805952 1.346386 12 C 4.088021 3.017383 5.830763 2.422732 1.445284 13 C 4.036468 2.887281 4.881853 1.402940 2.499596 14 C 2.847954 3.007956 5.879389 2.439124 3.847643 15 C 3.716402 3.810745 5.599405 2.959281 5.057253 16 C 1.738194 4.230791 7.163821 2.935759 4.262564 17 C 1.715142 6.339950 9.530213 4.984418 5.918976 18 C 2.543650 6.355796 8.782933 4.081287 5.337515 19 C 8.190297 11.585776 12.261012 7.989885 9.170535 20 C 3.983502 7.641122 9.482820 4.759615 6.048904 21 C 4.700519 8.731540 10.839025 6.081967 7.041968 22 C 6.074956 9.958216 11.636901 6.969670 7.953098 23 C 6.765799 10.227043 11.220430 6.775630 8.001858 24 C 6.297189 9.318513 9.916064 5.618724 7.142011 25 C 4.981781 7.998136 8.977051 4.480368 6.117914 26 C 5.265522 2.375785 3.626384 2.357952 3.023880 27 C 6.424483 3.625302 2.348207 2.647752 3.667831 28 C 7.594249 4.079387 1.343648 4.033502 4.688270 29 C 7.840134 3.617692 2.351920 4.946947 5.164049 30 C 6.926085 2.344009 3.609401 4.797782 4.726199 31 C 5.605754 1.355196 4.068102 3.686299 3.693428 32 H 7.985920 6.939489 6.855990 4.792250 3.124366 33 H 6.789729 3.441013 5.053323 4.292512 2.136650 34 H 4.112714 4.783495 5.739080 0.977009 3.225544 35 H 2.843151 2.290311 6.229222 3.356639 4.118168 36 H 2.449579 7.250170 10.609902 6.048350 6.842623 37 H 4.424841 8.740809 11.367629 6.583228 7.290764 38 H 6.772131 10.820227 12.685221 7.990771 8.800917 39 H 7.122529 9.759216 9.755857 5.806804 7.471056 40 H 4.925248 7.378631 7.967738 3.632120 5.621627 41 H 6.562395 4.514239 2.590503 2.247862 3.777795 42 H 8.873686 4.505365 2.595796 5.991065 6.133606 43 H 7.366595 2.555098 4.509434 5.767361 5.456907 44 H 4.157012 2.315205 6.148270 3.360971 2.073202 45 H 3.491432 3.841736 6.773299 2.726978 2.042219 46 H 4.211115 4.652771 5.474002 2.623815 5.181778 47 H 3.465802 4.391634 6.574597 3.942368 5.961598 48 H 4.611160 3.471374 4.882546 3.359589 5.264538 6 7 8 9 10 6 N 0.000000 7 N 2.263091 0.000000 8 N 4.434676 6.429303 0.000000 9 N 9.178127 11.261218 7.633483 0.000000 10 C 1.321678 1.358173 5.728728 9.946183 0.000000 11 C 2.204004 1.321412 5.667095 11.340711 2.086282 12 C 2.432036 3.602658 3.376792 10.053728 3.471245 13 C 3.301929 4.417512 2.973569 10.018736 4.295434 14 C 4.608447 5.901387 2.478529 10.053491 5.729359 15 C 5.741652 6.939659 3.172839 10.364796 6.787845 16 C 4.703161 6.428545 1.304543 8.894709 5.976578 17 C 6.014622 8.032219 2.306601 7.760989 7.331009 18 C 5.229366 7.360756 1.378566 6.863256 6.534648 19 C 8.242651 10.384692 6.487646 1.162970 9.095940 20 C 5.618687 7.859375 2.462812 5.393771 6.839253 21 C 6.527166 8.782923 3.732501 4.832395 7.702867 22 C 7.254058 9.505605 4.877742 3.510052 8.320590 23 C 7.185732 9.394280 5.090325 2.592351 8.158723 24 C 6.367300 8.532894 4.251915 3.511816 7.342923 25 C 5.532826 7.727708 2.870872 4.834555 6.643220 26 C 4.040196 4.387073 4.430798 11.355585 4.673301 27 C 4.418564 4.497358 5.187962 11.523993 4.802053 28 C 5.508279 5.082049 6.537531 12.838386 5.656881 29 C 6.200701 5.544829 7.212198 13.928795 6.332880 30 C 5.937962 5.451302 6.692969 13.799929 6.235274 31 C 4.926498 4.892763 5.367632 12.579615 5.455435 32 H 2.100653 2.150704 6.345871 9.644022 1.081798 33 H 3.232811 2.148434 6.164847 12.287139 3.146259 34 H 3.236939 5.018487 1.923270 8.170296 4.374847 35 H 5.085782 6.138592 3.322420 10.949545 6.146255 36 H 6.883055 8.920806 3.350368 7.716594 8.183159 37 H 6.890746 9.102537 4.073077 5.635882 8.091169 38 H 8.082472 10.314810 5.836245 3.491381 9.116817 39 H 6.632150 8.682518 4.892001 3.495051 7.487277 40 H 5.126906 7.214477 2.524152 5.648955 6.214600 41 H 4.205596 4.556753 4.930914 10.716229 4.600306 42 H 7.149730 6.273182 8.285407 14.930590 7.160688 43 H 6.734054 6.123840 7.453802 14.712529 7.004682 44 H 3.259351 3.960016 4.091302 10.986343 4.117527 45 H 2.515499 4.185657 2.765591 9.230691 3.745531 46 H 5.641779 6.968423 2.991349 9.638844 6.671280 47 H 6.638334 7.928676 3.469656 10.542118 7.746932 48 H 6.090840 6.953596 4.180230 11.327962 6.995633 11 12 13 14 15 11 C 0.000000 12 C 2.525046 0.000000 13 C 3.386300 1.554270 0.000000 14 C 4.798906 2.545022 1.566302 0.000000 15 C 5.896523 3.919247 2.563506 1.534423 0.000000 16 C 5.451483 2.969471 2.523072 1.504214 2.481358 17 C 7.211728 4.789067 4.819100 3.915589 4.673557 18 C 6.672475 4.387703 4.272788 3.671321 4.347498 19 C 10.378016 8.975825 8.934455 8.921990 9.263420 20 C 7.387313 5.369410 5.286382 4.934339 5.478750 21 C 8.374907 6.411892 6.531469 6.147079 6.769750 22 C 9.255054 7.492888 7.598794 7.345470 7.885332 23 C 9.259146 7.685866 7.634347 7.544826 7.934190 24 C 8.374642 6.841807 6.603045 6.599905 6.872071 25 C 7.397489 5.642487 5.347177 5.237729 5.561893 26 C 3.316207 2.517891 1.524981 2.537841 2.998739 27 C 3.735587 3.585939 2.534093 3.623081 3.665552 28 C 4.403954 4.727779 3.809471 4.770808 4.657945 29 C 4.715027 5.087900 4.353908 5.125969 5.096592 30 C 4.383777 4.399082 3.851564 4.424416 4.637555 31 C 3.688579 3.113799 2.564737 3.127532 3.617181 32 H 3.130947 4.457737 5.221272 6.632461 7.638492 33 H 1.081084 2.861278 3.589977 4.875662 5.919146 34 H 4.381119 2.658089 1.923804 2.480359 3.077308 35 H 4.916022 2.739052 2.169164 1.093557 2.154789 36 H 8.130261 5.747209 5.878398 4.951789 5.672671 37 H 8.615778 6.563356 6.822467 6.313260 7.047947 38 H 10.091290 8.353762 8.560451 8.276654 8.864352 39 H 8.625437 7.299641 6.944819 7.075910 7.213842 40 H 6.849681 5.155472 4.630776 4.613399 4.789705 41 H 4.018606 3.824974 2.724824 3.863040 3.818565 42 H 5.547995 6.136043 5.437769 6.176809 6.060450 43 H 5.032398 5.080069 4.700884 5.099363 5.350144 44 H 2.725433 1.091295 2.189205 2.816839 4.227855 45 H 3.301897 1.091380 2.177689 2.730024 4.176178 46 H 6.076323 4.224449 2.785714 2.169520 1.092366 47 H 6.848971 4.712428 3.515193 2.172166 1.093082 48 H 5.880681 4.241902 2.830543 2.174840 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433515 0.000000 18 C 2.229688 1.371851 0.000000 19 C 7.741027 6.611817 5.700293 0.000000 20 C 3.597196 2.535914 1.469590 4.230803 0.000000 21 C 4.722937 3.029351 2.503056 3.718134 1.402963 22 C 5.979392 4.406942 3.774600 2.452518 2.424783 23 C 6.327959 5.207475 4.270923 1.429381 2.801423 24 C 5.544713 4.944160 3.764458 2.453140 2.424959 25 C 4.161025 3.763701 2.486656 3.719371 1.402334 26 C 3.865361 6.248318 5.759070 10.299708 6.767792 27 C 4.873462 7.239194 6.556106 10.533281 7.373757 28 C 6.128310 8.532102 7.909047 11.868544 8.753725 29 C 6.579227 8.992131 8.556429 12.919287 9.552186 30 C 5.874458 8.221715 7.968679 12.739381 9.100329 31 C 4.532891 6.859823 6.616176 11.498360 7.771876 32 H 6.759491 7.926087 7.041884 8.887249 7.135348 33 H 5.733875 7.630288 7.224161 11.294939 8.086374 34 H 2.436319 4.187178 3.172123 7.107403 3.783534 35 H 2.119183 4.263137 4.332674 9.804464 5.702929 36 H 3.492363 1.080533 2.215447 6.607432 2.940126 37 H 4.829344 2.742440 2.729792 4.583559 2.162949 38 H 6.867239 5.070629 4.648817 2.674286 3.408243 39 H 6.186755 5.883227 4.633996 2.675818 3.408380 40 H 3.782287 4.034053 2.686794 4.593742 2.151947 41 H 4.890208 7.135932 6.276854 9.768503 6.907818 42 H 7.643534 10.058872 9.632880 13.936944 10.622503 43 H 6.519897 8.782619 8.670866 13.633831 9.877279 44 H 3.386205 5.145610 5.014310 9.892358 6.135851 45 H 2.552532 3.923292 3.538361 8.138922 4.486224 46 H 2.767250 4.799253 4.189992 8.574632 5.085819 47 H 2.690989 4.482871 4.394821 9.432146 5.580340 48 H 3.436269 5.707381 5.404080 10.242602 6.527092 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789663 2.427336 1.401638 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040296 9.082599 9.038867 7.930658 6.719315 27 C 8.705471 9.614347 9.370984 8.149454 7.063855 28 C 10.088791 10.997931 10.730243 9.486773 8.425431 29 C 10.851021 11.859846 11.718471 10.529490 9.386771 30 C 10.333761 11.442485 11.463917 10.369441 9.137861 31 C 8.979628 10.112093 10.194819 9.152681 7.889552 32 H 7.905889 8.356008 8.091748 7.332487 6.824005 33 H 9.102259 10.066502 10.126429 9.223705 8.167001 34 H 5.112893 6.007118 5.854244 4.737405 3.545487 35 H 6.804308 8.074511 8.404142 7.546732 6.171444 36 H 2.932483 4.252815 5.275411 5.287548 4.290680 37 H 1.085122 2.133205 3.389966 3.874540 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874434 3.409906 2.158004 1.084780 2.148486 40 H 3.396944 3.873951 3.395396 2.143276 1.084192 41 H 8.257020 9.051279 8.676764 7.403527 6.419220 42 H 11.928310 12.926136 12.755883 11.546297 10.425417 43 H 11.064422 12.225352 12.329757 11.281033 10.016773 44 H 7.100223 8.259283 8.573387 7.796337 6.559601 45 H 5.426204 6.528701 6.830062 6.111408 4.920030 46 H 6.442881 7.429726 7.308388 6.150477 4.920326 47 H 6.778480 7.934058 8.088423 7.122528 5.810872 48 H 7.832888 8.935625 8.935813 7.822518 6.540401 26 27 28 29 30 26 C 0.000000 27 C 1.395864 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787316 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385590 32 H 5.645101 5.637779 6.466793 7.232393 7.238869 33 H 3.156651 3.668906 4.082674 4.086066 3.621164 34 H 3.196447 3.611176 4.996444 5.879391 5.636558 35 H 2.764373 4.042398 5.000502 5.057348 4.104265 36 H 7.302354 8.315331 9.603057 10.032398 9.217265 37 H 8.342478 9.148852 10.519222 11.167782 10.526096 38 H 10.060719 10.638003 12.023842 12.856389 12.392937 39 H 8.154358 8.188487 9.471602 10.606725 10.588463 40 H 5.900465 6.128602 7.467398 8.477622 8.320639 41 H 2.147299 1.082750 2.148493 3.405912 3.869980 42 H 3.912991 3.406724 2.148597 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164844 1.084463 44 H 2.739530 3.988570 4.928009 4.985131 4.051202 45 H 3.462574 4.491582 5.717452 6.140465 5.434907 46 H 3.323999 3.654299 4.734719 5.439762 5.222872 47 H 4.008389 4.727615 5.639646 5.960345 5.406270 48 H 2.666763 3.192213 3.928301 4.235706 3.847575 31 32 33 34 35 31 C 0.000000 32 H 6.495133 0.000000 33 H 3.120146 4.161997 0.000000 34 H 4.435994 5.005984 4.958771 0.000000 35 H 2.832793 7.123841 4.789501 3.483055 0.000000 36 H 7.857475 8.728047 8.554336 5.229406 5.206397 37 H 9.148617 8.359738 9.279018 5.640859 6.817416 38 H 11.046503 9.108910 10.906920 7.030401 8.943288 39 H 9.448898 7.389621 9.498303 5.025220 8.085039 40 H 7.131755 6.464453 7.579315 2.761437 5.629921 41 H 3.369445 5.293462 4.221937 3.170553 4.522596 42 H 3.390730 8.017010 4.853262 6.933336 6.064451 43 H 2.136240 8.028677 4.130986 6.557885 4.576306 44 H 2.806428 5.154481 2.687419 3.641694 2.564501 45 H 4.106440 4.594275 3.791852 2.555323 3.019875 46 H 4.248280 7.414988 6.252151 2.655726 3.062789 47 H 4.428776 8.594213 6.840485 3.887188 2.514403 48 H 3.065554 7.890614 5.742601 3.750288 2.475832 36 37 38 39 40 36 H 0.000000 37 H 2.313410 0.000000 38 H 4.713312 2.457660 0.000000 39 H 6.301534 4.959276 4.305051 0.000000 40 H 4.762312 4.300231 4.958608 2.473384 0.000000 41 H 8.212966 8.811208 10.096628 7.340883 5.439274 42 H 11.095206 12.250929 13.928000 11.582123 9.496002 43 H 9.728917 11.173582 13.144599 11.552263 9.241160 44 H 6.036939 7.111106 9.066896 8.311481 6.116853 45 H 4.829008 5.526257 7.347010 6.683725 4.608234 46 H 5.810312 6.879193 8.455290 6.376671 4.040564 47 H 5.373034 6.965493 8.863759 7.540649 5.153433 48 H 6.703477 8.112982 9.925168 8.087686 5.702443 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953982 2.523411 0.000000 44 H 4.473499 5.985231 4.530364 0.000000 45 H 4.567429 7.199674 6.085398 1.772527 0.000000 46 H 3.495125 6.394536 6.057680 4.767551 4.406539 47 H 4.897054 6.874104 5.985670 4.912779 4.822192 48 H 3.556639 5.132395 4.544115 4.416965 4.736586 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771256 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): 0.2297526 0.0722152 0.0655084 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 3119.2579614796 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= 3.77D-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= 3731 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 3731 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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 3.19D-15 for 1365 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3145 1505. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 A.U. after 14 cycles NFock= 14 Conv=0.43D-08 -V/T= 2.0073 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 0.13411372D+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= 1.27D+03 7.51D+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= 4.50D+00 5.45D-01. 3 vectors produced by pass 2 Test12= 1.66D-12 3.33D-08 XBig12= 1.42D-02 2.12D-02. 3 vectors produced by pass 3 Test12= 1.66D-12 3.33D-08 XBig12= 3.52D-05 1.33D-03. 3 vectors produced by pass 4 Test12= 1.66D-12 3.33D-08 XBig12= 1.73D-07 9.55D-05. 3 vectors produced by pass 5 Test12= 1.66D-12 3.33D-08 XBig12= 8.29D-10 5.05D-06. 3 vectors produced by pass 6 Test12= 1.66D-12 3.33D-08 XBig12= 5.93D-12 5.54D-07. 1 vectors produced by pass 7 Test12= 1.66D-12 3.33D-08 XBig12= 3.23D-14 5.08D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 22 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 S Isotropic = 265.6998 Anisotropy = 146.5553 XX= 176.1003 YX= 90.9470 ZX= -137.1803 XY= 38.5327 YY= 327.6667 ZY= 51.2876 XZ= -84.4747 YZ= 40.8229 ZZ= 293.3325 Eigenvalues: 83.6139 350.0822 363.4034 2 F Isotropic = 313.4763 Anisotropy = 133.3658 XX= 315.1334 YX= 53.0036 ZX= 0.2401 XY= 40.0716 YY= 358.4904 ZY= 52.1316 XZ= 8.0196 YZ= 45.0995 ZZ= 266.8051 Eigenvalues: 242.1681 295.8740 402.3868 3 F Isotropic = 307.0123 Anisotropy = 116.0342 XX= 316.9241 YX= 42.7142 ZX= -11.9340 XY= 43.1765 YY= 340.1526 ZY= 52.3909 XZ= -11.1350 YZ= 51.6971 ZZ= 263.9602 Eigenvalues: 226.8258 309.8427 384.3684 4 O Isotropic = 294.0847 Anisotropy = 88.1721 XX= 258.3849 YX= 15.1509 ZX= -17.9350 XY= -3.4967 YY= 289.0360 ZY= -28.8759 XZ= -0.8348 YZ= -35.8569 ZZ= 334.8333 Eigenvalues: 257.0530 272.3350 352.8661 5 N Isotropic = 49.7033 Anisotropy = 137.3277 XX= -21.9556 YX= -67.4762 ZX= -27.9296 XY= -60.2580 YY= 74.4248 ZY= 32.2241 XZ= -33.1263 YZ= 24.5729 ZZ= 96.6407 Eigenvalues: -55.2821 63.1368 141.2551 6 N Isotropic = -32.3486 Anisotropy = 295.5707 XX= -129.4092 YX= -55.5886 ZX= -116.3870 XY= -47.8726 YY= 41.2686 ZY= 97.2480 XZ= -140.3659 YZ= 89.4683 ZZ= -8.9052 Eigenvalues: -211.1626 -50.5817 164.6986 7 N Isotropic = 11.3081 Anisotropy = 335.9593 XX= -62.4131 YX= -49.4648 ZX= -124.8582 XY= -64.6023 YY= 66.8031 ZY= 132.4474 XZ= -106.8812 YZ= 141.3384 ZZ= 29.5344 Eigenvalues: -147.7819 -53.5748 235.2810 8 N Isotropic = -30.7431 Anisotropy = 371.5019 XX= -40.8618 YX= 75.1111 ZX= -19.5437 XY= 84.0582 YY= 130.9326 ZY= 181.3689 XZ= 9.2534 YZ= 134.9540 ZZ= -182.3003 Eigenvalues: -254.4580 -54.6962 216.9248 9 N Isotropic = -4.3710 Anisotropy = 371.4255 XX= 42.7634 YX= -110.4352 ZX= 146.4915 XY= -108.8257 YY= -74.2934 ZY= -94.0775 XZ= 146.5773 YZ= -93.9443 ZZ= 18.4170 Eigenvalues: -140.7738 -115.5852 243.2460 10 C Isotropic = 50.5936 Anisotropy = 106.3177 XX= 10.3054 YX= -10.3424 ZX= -54.5244 XY= -13.3018 YY= 85.3486 ZY= 29.8443 XZ= -51.6029 YZ= 33.5747 ZZ= 56.1268 Eigenvalues: -25.1447 55.4535 121.4720 11 C Isotropic = 57.4063 Anisotropy = 105.9091 XX= 54.6347 YX= 1.8217 ZX= -41.1648 XY= -9.6850 YY= 68.8115 ZY= 56.7328 XZ= -38.3180 YZ= 55.7073 ZZ= 48.7727 Eigenvalues: -11.4045 55.6111 128.0124 12 C Isotropic = 139.6075 Anisotropy = 34.3301 XX= 145.4965 YX= 15.4260 ZX= -5.6491 XY= 17.5436 YY= 145.2535 ZY= 7.2205 XZ= 0.0485 YZ= 11.2595 ZZ= 128.0726 Eigenvalues: 119.6834 136.6449 162.4942 13 C Isotropic = 116.3367 Anisotropy = 21.3064 XX= 122.8962 YX= -5.5740 ZX= 10.1101 XY= -1.7952 YY= 120.0962 ZY= -4.2850 XZ= 11.9281 YZ= -2.4023 ZZ= 106.0176 Eigenvalues: 100.4779 117.9912 130.5409 14 C Isotropic = 151.8883 Anisotropy = 21.0342 XX= 145.1952 YX= 12.1724 ZX= -0.3973 XY= 11.7062 YY= 153.7950 ZY= -5.4340 XZ= -10.6448 YZ= -0.9535 ZZ= 156.6747 Eigenvalues: 136.4258 153.3280 165.9111 15 C Isotropic = 176.0253 Anisotropy = 26.2524 XX= 164.4841 YX= -1.0356 ZX= -1.6017 XY= 4.0271 YY= 177.8442 ZY= 14.0863 XZ= -2.1607 YZ= 7.9707 ZZ= 185.7475 Eigenvalues: 163.6428 170.9062 193.5269 16 C Isotropic = 21.1976 Anisotropy = 126.7495 XX= -2.5350 YX= 33.0076 ZX= -5.1148 XY= 12.6523 YY= 83.7433 ZY= 46.2031 XZ= 25.5055 YZ= 41.0799 ZZ= -17.6155 Eigenvalues: -33.9138 -8.1907 105.6972 17 C Isotropic = 77.7443 Anisotropy = 113.9223 XX= 66.4389 YX= 8.4717 ZX= 32.4308 XY= 10.0269 YY= 140.2680 ZY= 28.8498 XZ= 22.0515 YZ= 42.2289 ZZ= 26.5260 Eigenvalues: 6.6834 72.8570 153.6925 18 C Isotropic = 47.8151 Anisotropy = 86.8687 XX= 52.4114 YX= 6.7022 ZX= 17.4606 XY= 11.6558 YY= 86.9610 ZY= 42.8860 XZ= -8.6439 YZ= 39.0420 ZZ= 4.0730 Eigenvalues: -12.7607 50.4784 105.7275 19 C Isotropic = 81.0083 Anisotropy = 311.0015 XX= 119.4269 YX= -90.4280 ZX= 124.1809 XY= -90.3162 YY= 25.5656 ZY= -79.1970 XZ= 124.4052 YZ= -78.9864 ZZ= 98.0322 Eigenvalues: -29.7713 -15.5465 288.3426 20 C Isotropic = 62.0728 Anisotropy = 171.8863 XX= 36.3992 YX= 69.6017 ZX= -20.3107 XY= 78.0324 YY= 135.8841 ZY= 24.6474 XZ= -14.9899 YZ= 29.1479 ZZ= 13.9351 Eigenvalues: -24.3416 33.8964 176.6636 21 C Isotropic = 73.5088 Anisotropy = 162.4636 XX= 32.0993 YX= 73.2399 ZX= 27.2284 XY= 69.6192 YY= 147.2376 ZY= -12.5973 XZ= 33.4450 YZ= 0.0788 ZZ= 41.1894 Eigenvalues: -17.5396 56.2480 181.8178 22 C Isotropic = 65.4785 Anisotropy = 174.1513 XX= 69.7711 YX= 53.4535 ZX= 14.0630 XY= 52.2922 YY= 153.2442 ZY= 19.1800 XZ= 26.5982 YZ= 13.7961 ZZ= -26.5796 Eigenvalues: -30.9012 45.7575 181.5794 23 C Isotropic = 86.6770 Anisotropy = 132.1614 XX= 62.9807 YX= 58.7132 ZX= -29.9806 XY= 58.9990 YY= 141.3306 ZY= 33.8165 XZ= -31.3111 YZ= 31.5205 ZZ= 55.7197 Eigenvalues: -0.9849 86.2313 174.7846 24 C Isotropic = 64.8884 Anisotropy = 175.0979 XX= 14.9498 YX= 76.6053 ZX= 37.6947 XY= 78.3975 YY= 143.2221 ZY= -0.1951 XZ= 25.2126 YZ= 7.1935 ZZ= 36.4933 Eigenvalues: -32.2906 45.3355 181.6203 25 C Isotropic = 71.7902 Anisotropy = 167.1760 XX= 71.3972 YX= 51.7575 ZX= 20.8519 XY= 56.4452 YY= 154.5975 ZY= 8.9003 XZ= 23.9179 YZ= 12.7284 ZZ= -10.6241 Eigenvalues: -16.3962 48.5259 183.2408 26 C Isotropic = 67.5231 Anisotropy = 145.4787 XX= 58.1417 YX= 48.8190 ZX= 27.4927 XY= 52.6517 YY= 122.1548 ZY= 36.2100 XZ= 15.5546 YZ= 43.3191 ZZ= 22.2727 Eigenvalues: 7.8945 30.1658 164.5089 27 C Isotropic = 80.5933 Anisotropy = 150.3783 XX= 51.7281 YX= 73.1114 ZX= -1.0403 XY= 71.3666 YY= 124.1520 ZY= 43.4621 XZ= 8.7588 YZ= 38.6855 ZZ= 65.8999 Eigenvalues: 1.2135 59.7210 180.8455 28 C Isotropic = 40.6852 Anisotropy = 91.2583 XX= 7.1013 YX= 37.6085 ZX= 42.5248 XY= 36.1415 YY= 80.5333 ZY= 1.1662 XZ= 47.4450 YZ= -1.6051 ZZ= 34.4210 Eigenvalues: -34.2867 54.8183 101.5240 29 C Isotropic = 82.0229 Anisotropy = 142.0712 XX= 85.0209 YX= 41.9350 ZX= 27.4682 XY= 44.4698 YY= 135.8166 ZY= 41.6778 XZ= 22.4778 YZ= 43.9123 ZZ= 25.2312 Eigenvalues: 9.0248 60.3069 176.7370 30 C Isotropic = 81.4717 Anisotropy = 140.4068 XX= 56.6602 YX= 67.5537 ZX= -0.1240 XY= 67.4774 YY= 121.4472 ZY= 40.5709 XZ= 3.4353 YZ= 38.6787 ZZ= 66.3077 Eigenvalues: 6.7113 62.6276 175.0762 31 C Isotropic = 45.3067 Anisotropy = 79.2650 XX= 10.4158 YX= 36.9477 ZX= 34.8980 XY= 35.2609 YY= 79.4159 ZY= -3.4005 XZ= 41.8064 YZ= -4.7701 ZZ= 46.0884 Eigenvalues: -24.5603 62.3303 98.1500 32 H Isotropic = 23.9142 Anisotropy = 4.4209 XX= 24.9195 YX= 2.2144 ZX= 1.1790 XY= 2.6895 YY= 23.7537 ZY= -1.4454 XZ= 1.4061 YZ= -1.4456 ZZ= 23.0694 Eigenvalues: 20.4077 24.4734 26.8614 33 H Isotropic = 24.3823 Anisotropy = 7.7032 XX= 22.0388 YX= 3.0373 ZX= 2.2491 XY= 3.3164 YY= 28.1676 ZY= 0.0452 XZ= 0.1475 YZ= -0.9244 ZZ= 22.9405 Eigenvalues: 20.1142 23.5149 29.5178 34 H Isotropic = 25.6018 Anisotropy = 26.7537 XX= 22.5617 YX= -1.6318 ZX= -3.4489 XY= -0.1462 YY= 20.1025 ZY= -16.0302 XZ= -1.3535 YZ= -13.1672 ZZ= 34.1412 Eigenvalues: 10.5771 22.7907 43.4376 35 H Isotropic = 27.5245 Anisotropy = 5.9685 XX= 29.5523 YX= -2.3851 ZX= -1.7020 XY= -2.2275 YY= 26.5649 ZY= -4.9507 XZ= -0.0720 YZ= -3.5570 ZZ= 26.4562 Eigenvalues: 21.6089 29.4610 31.5034 36 H Isotropic = 23.7892 Anisotropy = 5.9652 XX= 25.3784 YX= -1.7499 ZX= -0.1278 XY= -0.2836 YY= 19.7113 ZY= -2.9392 XZ= 1.4259 YZ= -2.8318 ZZ= 26.2778 Eigenvalues: 18.5459 25.0556 27.7660 37 H Isotropic = 23.4674 Anisotropy = 8.9999 XX= 23.4611 YX= -2.3373 ZX= 2.4286 XY= -2.3369 YY= 18.9527 ZY= -0.9956 XZ= 1.6676 YZ= -2.8866 ZZ= 27.9885 Eigenvalues: 17.8528 23.0821 29.4674 38 H Isotropic = 23.6051 Anisotropy = 5.9170 XX= 25.9978 YX= -2.9909 ZX= -0.2782 XY= -3.1244 YY= 21.2220 ZY= -0.8044 XZ= 0.4330 YZ= -1.0809 ZZ= 23.5954 Eigenvalues: 19.5650 23.7004 27.5497 39 H Isotropic = 23.5356 Anisotropy = 6.9336 XX= 22.6754 YX= -1.9010 ZX= 1.3366 XY= -1.7034 YY= 20.7510 ZY= -2.2862 XZ= 0.6396 YZ= -1.7324 ZZ= 27.1805 Eigenvalues: 19.4563 22.9926 28.1580 40 H Isotropic = 23.0480 Anisotropy = 9.8779 XX= 24.6559 YX= -4.3980 ZX= 1.5092 XY= -5.5209 YY= 20.7931 ZY= -3.8426 XZ= 1.1218 YZ= -2.8730 ZZ= 23.6950 Eigenvalues: 16.7352 22.7755 29.6333 41 H Isotropic = 24.1261 Anisotropy = 11.3839 XX= 22.9211 YX= -1.4992 ZX= -4.8495 XY= -0.5964 YY= 20.0713 ZY= -1.0299 XZ= -4.1851 YZ= -0.6983 ZZ= 29.3858 Eigenvalues: 18.9782 21.6846 31.7154 42 H Isotropic = 24.3125 Anisotropy = 3.3432 XX= 25.0300 YX= -2.5071 ZX= -0.5612 XY= -2.2700 YY= 22.1945 ZY= -1.4842 XZ= -0.5723 YZ= -1.4941 ZZ= 25.7132 Eigenvalues: 20.3698 26.0265 26.5413 43 H Isotropic = 24.2080 Anisotropy = 5.5896 XX= 23.7365 YX= -1.5571 ZX= -1.0799 XY= -1.4379 YY= 21.7421 ZY= -2.1339 XZ= -0.7514 YZ= -2.1717 ZZ= 27.1453 Eigenvalues: 20.1617 24.5279 27.9344 44 H Isotropic = 26.9049 Anisotropy = 5.0773 XX= 28.1597 YX= -1.2653 ZX= 2.2529 XY= -2.5988 YY= 27.9990 ZY= -0.5160 XZ= 0.0504 YZ= -0.7126 ZZ= 24.5561 Eigenvalues: 24.2187 26.2063 30.2898 45 H Isotropic = 27.6442 Anisotropy = 8.2457 XX= 26.1767 YX= 5.0162 ZX= -2.6913 XY= 3.9076 YY= 28.0493 ZY= -2.8057 XZ= -0.7691 YZ= -0.9590 ZZ= 28.7067 Eigenvalues: 22.5494 27.2419 33.1414 46 H Isotropic = 29.8945 Anisotropy = 6.8831 XX= 29.7641 YX= -2.0367 ZX= 0.6726 XY= -3.3952 YY= 32.7531 ZY= 1.3919 XZ= 0.2542 YZ= 1.3457 ZZ= 27.1662 Eigenvalues: 26.3801 28.8201 34.4832 47 H Isotropic = 30.5949 Anisotropy = 9.7812 XX= 31.4849 YX= 4.7799 ZX= -0.0712 XY= 6.1852 YY= 31.3894 ZY= 2.2195 XZ= 0.0649 YZ= 1.3557 ZZ= 28.9104 Eigenvalues: 25.4654 29.2036 37.1157 48 H Isotropic = 30.7206 Anisotropy = 7.6322 XX= 26.3690 YX= 3.3032 ZX= 0.0846 XY= 3.3383 YY= 30.0472 ZY= -0.6607 XZ= 1.4489 YZ= -0.0024 ZZ= 35.7456 Eigenvalues: 24.3518 32.0013 35.8087 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 -- -89.02131 -24.77420 -24.76024 -19.19451 -14.46322 Alpha occ. eigenvalues -- -14.39879 -14.39363 -14.37802 -14.36272 -10.30993 Alpha occ. eigenvalues -- -10.30496 -10.30369 -10.30209 -10.27645 -10.27452 Alpha occ. eigenvalues -- -10.26718 -10.26360 -10.26354 -10.26301 -10.25506 Alpha occ. eigenvalues -- -10.25503 -10.24986 -10.24718 -10.24542 -10.24459 Alpha occ. eigenvalues -- -10.23906 -10.23738 -10.23588 -10.23485 -10.23076 Alpha occ. eigenvalues -- -10.21109 -8.03781 -5.98426 -5.98056 -5.97789 Alpha occ. eigenvalues -- -1.25862 -1.24835 -1.10548 -1.06155 -1.01176 Alpha occ. eigenvalues -- -0.93325 -0.92678 -0.90274 -0.90036 -0.86503 Alpha occ. eigenvalues -- -0.84872 -0.83880 -0.82210 -0.79825 -0.78804 Alpha occ. 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3.05337 Alpha virt. eigenvalues -- 3.06088 3.06898 3.08239 3.09015 3.13106 Alpha virt. eigenvalues -- 3.14700 3.17672 3.18397 3.19552 3.21772 Alpha virt. eigenvalues -- 3.23487 3.25616 3.26920 3.29876 3.33736 Alpha virt. eigenvalues -- 3.36441 3.36892 3.38865 3.40013 3.46180 Alpha virt. eigenvalues -- 3.47567 3.48457 3.49152 3.50215 3.51821 Alpha virt. eigenvalues -- 3.52894 3.57931 3.59594 3.78023 3.79565 Alpha virt. eigenvalues -- 3.84024 3.96288 4.04069 4.06500 4.06964 Alpha virt. eigenvalues -- 4.10233 4.11829 4.13541 4.15725 4.16031 Alpha virt. eigenvalues -- 4.19178 4.23208 4.25518 4.27428 4.31593 Alpha virt. eigenvalues -- 4.34424 4.38992 4.40992 4.43153 4.44661 Alpha virt. eigenvalues -- 4.46057 4.47973 4.53423 4.64304 4.65097 Alpha virt. eigenvalues -- 4.68969 4.76277 4.87024 4.91530 5.31400 Alpha virt. eigenvalues -- 5.77658 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.283466 -0.000061 0.000000 -0.000447 -0.000013 -0.000002 2 F -0.000061 9.100436 0.000000 0.000018 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C -0.111311 13 C 0.240333 14 C -0.174072 15 C -0.376820 16 C 0.062413 17 C -0.397288 18 C 0.271760 19 C 0.279564 20 C 0.062746 21 C -0.154309 22 C -0.114507 23 C 0.042887 24 C -0.110419 25 C -0.142866 26 C -0.044155 27 C -0.184531 28 C 0.357763 29 C -0.185605 30 C -0.182515 31 C 0.328856 32 H 0.159670 33 H 0.181657 34 H 0.354911 35 H 0.167839 36 H 0.203751 37 H 0.157011 38 H 0.172046 39 H 0.172600 40 H 0.167557 41 H 0.179380 42 H 0.168987 43 H 0.170571 44 H 0.176707 45 H 0.181358 46 H 0.155589 47 H 0.148856 48 H 0.153049 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.337673 2 F -0.300750 3 F -0.301146 4 O -0.235051 5 N -0.285573 6 N -0.286848 7 N -0.513241 8 N -0.531008 9 N -0.525992 10 C 0.345086 11 C 0.453626 12 C 0.246754 13 C 0.240333 14 C -0.006233 15 C 0.080674 16 C 0.062413 17 C -0.193537 18 C 0.271760 19 C 0.279564 20 C 0.062746 21 C 0.002702 22 C 0.057539 23 C 0.042887 24 C 0.062180 25 C 0.024691 26 C -0.044155 27 C -0.005150 28 C 0.357763 29 C -0.016618 30 C -0.011944 31 C 0.328856 Electronic spatial extent (au): = 99943.2202 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -10.5766 Y= 0.5513 Z= -2.9393 Tot= 10.9913 Quadrupole moment (field-independent basis, Debye-Ang): XX= -197.5452 YY= -195.1639 ZZ= -225.9643 XY= -86.7847 XZ= -80.6139 YZ= -7.0451 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.6793 YY= 11.0606 ZZ= -19.7398 XY= -86.7847 XZ= -80.6139 YZ= -7.0451 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -284.2989 YYY= -5060.4752 ZZZ= -3791.0810 XYY= -909.5928 XXY= -1649.0424 XXZ= -1186.4234 XZZ= -906.2143 YZZ= -1528.9259 YYZ= -1200.3935 XYZ= -503.9673 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4016.9193 YYYY= -92714.3861 ZZZZ= -57224.2669 XXXY= -2083.3012 XXXZ= -2681.1145 YYYX= -10754.9940 YYYZ= -27003.6685 ZZZX= -11384.5431 ZZZY= -23427.1837 XXYY= -15848.9921 XXZZ= -10600.7301 YYZZ= -21437.3453 XXYZ= -8290.4844 YYXZ= -4534.2269 ZZXY= -4889.7498 N-N= 3.119257961480D+03 E-N=-1.043846681526D+04 KE= 1.781240706415D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RAPF\6-31G(d,p)\C22H17F2N5O1S1\J ACOL\28-Feb-2024\0\\# apf/6-31G(d,p) nmr=giao nosymm scrf(cpcm, solven t=chloroform)\\gaussian input\\0,1\S,0,-2.964428,7.977251,6.694373\F,0 ,-2.005364,10.811608,2.790473\F,0,2.380435,9.362862,-0.051218\O,0,1.08 4758,8.43152,4.46865\N,0,1.112911,11.207006,5.095342\N,0,2.111555,10.9 351,5.962603\N,0,2.702762,12.624669,4.577896\N,0,-0.487056,7.380676,6. 491411\N,0,3.763363,4.203109,11.978402\C,0,3.03799,11.809923,5.611552\ C,0,1.483525,12.211788,4.279368\C,0,-0.111166,10.438707,5.109429\C,0,- 0.054412,9.196616,4.176828\C,0,-1.350905,8.340588,4.375888\C,0,-1.3631 08,7.114366,3.453563\C,0,-1.472197,7.893354,5.806947\C,0,-2.182727,7.2 78565,8.051758\C,0,-0.862548,7.032623,7.771375\C,0,2.980389,4.686027,1 1.266895\C,0,0.125099,6.437941,8.682749\C,0,-0.109193,6.369108,10.0642 97\C,0,0.820802,5.793639,10.91444\C,0,2.016778,5.278586,10.393134\C,0, 2.266416,5.349683,9.01574\C,0,1.326841,5.924527,8.174062\C,0,0.065218, 9.648512,2.725261\C,0,1.182095,9.293442,1.967009\C,0,1.29325,9.720934, 0.652489\C,0,0.324977,10.502238,0.040655\C,0,-0.793877,10.863896,0.784 496\C,0,-0.90267,10.436142,2.097908\H,0,3.987994,11.865153,6.12607\H,0 ,0.841819,12.607271,3.504417\H,0,0.914046,7.995896,5.326342\H,0,-2.211 639,8.972418,4.139679\H,0,-2.732903,7.070632,8.958192\H,0,-1.018917,6. 784546,10.48537\H,0,0.632216,5.747664,11.981608\H,0,3.19181,4.952195,8 .612755\H,0,1.515709,5.973326,7.107563\H,0,1.958481,8.684672,2.413071\ H,0,0.44621,10.817713,-0.989482\H,0,-1.583699,11.472973,0.358741\H,0,- 0.939513,11.090511,4.826732\H,0,-0.259646,10.114525,6.140918\H,0,-0.47 9551,6.497709,3.633355\H,0,-2.255037,6.509369,3.635963\H,0,-1.36625,7. 421432,2.404887\\Version=ES64L-G16RevA.03\HF=-1794.2052106\RMSD=4.297e -09\Dipole=-4.1611516,0.2169177,-1.1564226\Quadrupole=6.4528213,8.2232 525,-14.6760738,-64.522277,-59.9344822,-5.237837\PG=C01 [X(C22H17F2N5O 1S1)]\\@ ON A CLEAR DISK YOU CAN SEEK FOREVER. Job cpu time: 0 days 0 hours 30 minutes 15.2 seconds. Elapsed time: 0 days 0 hours 7 minutes 48.9 seconds. File lengths (MBytes): RWF= 293 Int= 0 D2E= 0 Chk= 26 Scr= 1 Normal termination of Gaussian 16 at Wed Feb 28 14:00:59 2024.