Entering Gaussian System, Link 0=g16 Input=Ravuconazole_Conformer3D_COMPOUND_CID_467825_APF_opt_dmso_NMR.com Output=Ravuconazole_Conformer3D_COMPOUND_CID_467825_APF_opt_dmso_NMR.log Initial command: /opt/g16/l1.exe "/tmp/Gau-62875.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= 62877. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision A.03, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 3-Jul-2023 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------- # APF/6-31G(d,p) nmr=giao nosymm scrf=(cpcm, solvent=dmso) ---------------------------------------------------------- 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=21,74=-43/1,2,3,8; 4//1; 5/5=2,38=5,53=21/2; 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 0.75164 -1.71379 2.56242 F -3.56925 -1.14397 1.73135 F -7.01017 -1.11239 -1.439 O -0.87367 0.29127 -1.25802 N -2.13147 2.04065 0.7317 N 1.55047 -1.01745 0.22947 N -1.8242 2.74351 -0.38096 N -3.48574 3.76132 0.75265 N 8.66194 0.92755 -1.67101 C -1.56146 -0.20944 -0.1386 C -0.88659 -1.56187 0.25593 C -1.4387 0.80155 1.02624 C -3.03826 -0.45741 -0.47634 C -0.80519 -2.51304 -0.94119 C 0.47858 -1.3829 0.8659 C -3.969 -0.90806 0.46143 C -3.51937 -0.24166 -1.77011 C 2.65234 -0.96816 1.05488 C -5.30411 -1.13561 0.17011 C -4.85093 -0.45591 -2.11384 C -3.12296 2.65923 1.39146 C 2.40435 -1.31541 2.36072 C -5.7223 -0.89986 -1.13129 C 3.94917 -0.56549 0.4911 C -2.66664 3.76297 -0.32493 C 5.11345 -0.51967 1.27403 C 4.03499 -0.21544 -0.86505 C 6.32559 -0.13696 0.72416 C 5.24218 0.16888 -1.42684 C 6.39748 0.21053 -0.63351 C 7.64552 0.6057 -1.20535 H -1.52674 -2.01192 1.02065 H -0.3808 1.02675 1.18342 H -1.85996 0.40083 1.94801 H -0.15225 -2.09966 -1.71125 H -1.79676 -2.67739 -1.37058 H -0.40362 -3.47905 -0.62425 H -1.07281 1.24646 -1.31445 H -2.81569 0.09714 -2.52198 H -5.98898 -1.48402 0.93392 H -5.21075 -0.28492 -3.12216 H -3.53629 2.28215 2.31658 H 3.08746 -1.36052 3.19679 H -2.68104 4.52954 -1.08768 H 5.07986 -0.7859 2.32519 H 3.13709 -0.24919 -1.47147 H 7.21866 -0.10571 1.33904 H 5.29651 0.43755 -2.47651 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751642 -1.713786 2.562424 2 9 0 -3.569248 -1.143965 1.731349 3 9 0 -7.010173 -1.112391 -1.438999 4 8 0 -0.873668 0.291273 -1.258016 5 7 0 -2.131468 2.040654 0.731697 6 7 0 1.550472 -1.017446 0.229470 7 7 0 -1.824197 2.743506 -0.380957 8 7 0 -3.485739 3.761323 0.752652 9 7 0 8.661938 0.927545 -1.671010 10 6 0 -1.561457 -0.209438 -0.138601 11 6 0 -0.886586 -1.561872 0.255932 12 6 0 -1.438701 0.801549 1.026237 13 6 0 -3.038261 -0.457414 -0.476343 14 6 0 -0.805191 -2.513040 -0.941187 15 6 0 0.478583 -1.382896 0.865903 16 6 0 -3.968997 -0.908063 0.461429 17 6 0 -3.519366 -0.241664 -1.770111 18 6 0 2.652344 -0.968156 1.054877 19 6 0 -5.304112 -1.135610 0.170108 20 6 0 -4.850932 -0.455908 -2.113845 21 6 0 -3.122962 2.659228 1.391461 22 6 0 2.404349 -1.315413 2.360718 23 6 0 -5.722299 -0.899860 -1.131293 24 6 0 3.949165 -0.565486 0.491103 25 6 0 -2.666644 3.762965 -0.324932 26 6 0 5.113452 -0.519668 1.274031 27 6 0 4.034992 -0.215440 -0.865047 28 6 0 6.325588 -0.136963 0.724160 29 6 0 5.242177 0.168881 -1.426838 30 6 0 6.397475 0.210531 -0.633512 31 6 0 7.645521 0.605703 -1.205350 32 1 0 -1.526743 -2.011920 1.020654 33 1 0 -0.380797 1.026752 1.183421 34 1 0 -1.859963 0.400827 1.948007 35 1 0 -0.152248 -2.099655 -1.711251 36 1 0 -1.796757 -2.677390 -1.370577 37 1 0 -0.403616 -3.479053 -0.624247 38 1 0 -1.072805 1.246463 -1.314447 39 1 0 -2.815691 0.097144 -2.521984 40 1 0 -5.988983 -1.484020 0.933920 41 1 0 -5.210752 -0.284924 -3.122155 42 1 0 -3.536291 2.282149 2.316579 43 1 0 3.087457 -1.360521 3.196789 44 1 0 -2.681038 4.529538 -1.087682 45 1 0 5.079863 -0.785902 2.325185 46 1 0 3.137086 -0.249188 -1.471472 47 1 0 7.218663 -0.105712 1.339036 48 1 0 5.296509 0.437547 -2.476505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436831 0.000000 3 F 8.753218 4.678896 0.000000 4 O 4.610603 4.273449 6.297596 0.000000 5 N 5.075402 3.634324 6.201240 2.932806 0.000000 6 N 2.562361 5.336964 8.722239 3.130785 4.812576 7 N 5.930083 4.755993 6.548415 2.772397 1.351449 8 N 7.155941 5.002666 6.401411 4.786120 2.189792 9 N 9.352613 12.863480 15.806019 9.565730 11.113488 10 C 3.861221 2.898496 5.674052 1.406007 2.478960 11 C 2.833156 3.090012 6.369705 2.392980 3.841130 12 C 3.672109 2.970091 6.386067 2.407791 1.449849 13 C 5.017563 2.372173 4.139056 2.420126 2.919243 14 C 3.916354 4.081278 6.380551 2.822984 5.029282 15 C 1.749924 4.146206 7.840103 3.023650 4.307096 16 C 5.229513 1.352089 3.591953 3.738443 3.484894 17 C 6.259354 3.616194 3.612968 2.746995 3.659820 18 C 2.537978 6.260729 9.980203 4.400954 5.660587 19 C 6.536790 2.333944 2.345295 4.868713 4.524346 20 C 7.405308 4.111162 2.355570 4.136345 4.661053 21 C 5.958772 3.844343 6.111221 4.205504 1.342007 22 C 1.711966 6.009106 10.154422 5.140240 5.872864 23 C 7.497862 3.590256 1.341071 4.994405 5.001142 24 C 3.979085 7.641949 11.141431 5.201266 6.619966 25 C 7.072221 5.396383 6.623933 4.017220 2.090271 26 C 4.702261 8.717119 12.437610 6.550915 7.703132 27 C 4.977247 8.088751 11.096378 4.950366 6.757572 28 C 6.077373 9.996813 13.545229 7.479418 8.732919 29 C 6.294724 9.451927 12.319167 6.119399 7.907809 30 C 6.767011 10.332608 13.496813 7.298359 8.829270 31 C 8.191564 11.724188 14.757907 8.525152 10.069794 32 H 2.767124 2.330292 6.076763 3.305078 4.107620 33 H 3.270262 3.895954 7.443228 2.597011 2.072897 34 H 3.416076 2.314083 6.347149 3.356093 2.059650 35 H 4.385226 4.943756 6.933970 2.538189 5.198795 36 H 4.784492 3.887809 5.443676 3.110904 5.176053 37 H 3.821735 4.585051 7.064808 3.852009 5.940642 38 H 5.207860 4.606870 6.389996 0.977358 2.436845 39 H 6.469663 4.494334 4.497723 2.325243 3.851212 40 H 6.938360 2.570340 2.609920 5.841464 5.229211 41 H 8.360994 5.195093 2.599160 4.755766 5.453666 42 H 5.866371 3.475894 6.139636 4.881688 2.131595 43 H 2.446068 6.819540 11.113696 6.185808 6.699392 44 H 8.005352 6.397225 7.120126 4.610693 3.131567 45 H 4.432916 8.676864 12.666675 7.031655 7.907713 46 H 4.909960 7.485560 10.183960 4.052630 6.152641 47 H 6.775319 10.844856 14.532400 8.508119 9.612528 48 H 7.118627 9.940265 12.447214 6.291041 8.248476 6 7 8 9 10 6 N 0.000000 7 N 5.089771 0.000000 8 N 6.962311 2.254272 0.000000 9 N 7.613656 10.720120 12.707104 0.000000 10 C 3.236117 2.974499 4.501570 10.399943 0.000000 11 C 2.497269 4.452081 5.944639 10.054084 1.562109 12 C 3.588696 2.428991 3.609082 10.455330 1.547259 13 C 4.676353 3.424754 4.416832 11.842297 1.535093 14 C 3.025952 5.383633 7.030082 10.099346 2.553951 15 C 1.299056 4.887192 6.495511 8.873633 2.558866 16 C 5.525424 4.317839 4.703351 12.940528 2.577666 17 C 5.504854 3.703321 4.731741 12.237689 2.548778 18 C 1.377624 5.989781 7.754700 6.865811 4.444790 19 C 6.855859 5.240327 5.256024 14.237165 3.867889 20 C 6.839914 4.732893 5.278787 13.590721 3.844864 21 C 6.058807 2.198945 1.324499 12.298834 3.606748 22 C 2.315191 6.470874 7.940545 7.774517 4.816367 23 C 7.399912 5.388165 5.502552 14.509892 4.332981 24 C 2.454882 6.711306 8.606247 5.395749 5.557900 25 C 6.398731 1.323689 1.353553 11.755352 4.127486 26 C 3.746160 7.843358 9.620021 4.833161 6.829801 27 C 2.830905 6.581778 8.659849 4.833696 5.643403 28 C 4.880748 8.714206 10.557442 3.511203 7.934424 29 C 4.216564 7.593168 9.686709 3.511404 6.934848 30 C 5.074062 8.606720 10.592804 2.591969 7.985356 31 C 6.468612 9.742966 11.734422 1.163411 9.304346 32 H 3.329295 4.966595 6.102444 10.940509 2.143366 33 H 2.969607 2.734580 4.159820 9.483073 2.160987 34 H 4.073811 3.303558 3.919816 11.139350 2.194416 35 H 2.799434 5.293515 7.178722 9.319626 2.834082 36 H 4.064420 5.510555 6.986973 11.066622 2.768378 37 H 3.256809 6.387291 7.988641 10.134007 3.502403 38 H 3.793487 1.917585 4.052119 9.746490 1.934177 39 H 5.279791 3.545460 4.959679 11.539051 2.710648 40 H 7.586654 6.078348 5.814870 15.074840 4.730523 41 H 7.581829 5.306063 5.861904 14.000980 4.714302 42 H 6.412372 3.228129 2.153225 12.904751 4.016950 43 H 3.359316 7.332643 8.684123 7.746325 5.836285 44 H 7.099972 2.103223 2.150471 11.915441 4.961059 45 H 4.111233 8.212550 9.824442 5.633537 7.107017 46 H 2.449647 5.895742 8.055603 5.652301 4.884100 47 H 5.847289 9.635857 11.396580 3.494430 8.904194 48 H 4.844801 7.772594 9.929895 3.495001 7.274344 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527006 2.530084 0.000000 14 C 1.531156 3.906225 3.070550 0.000000 15 C 1.505916 2.910925 3.876381 2.488147 0.000000 16 C 3.157682 3.105508 1.395984 3.814833 4.491106 17 C 3.574819 3.638272 1.397085 3.634970 4.922863 18 C 3.676253 4.457502 5.915106 4.280828 2.221026 19 C 4.438874 4.407601 2.451924 4.834520 5.829652 20 C 4.749215 4.804647 2.442783 4.687743 6.175916 21 C 4.910040 2.533988 3.634463 6.129084 5.439311 22 C 3.914220 4.586001 6.197345 4.757944 2.438770 23 C 5.074128 5.089100 2.797995 5.178459 6.532461 24 C 4.942932 5.584286 7.054910 5.333697 3.585188 25 C 5.644457 3.479007 4.239413 6.575182 6.147392 26 C 6.174396 6.688627 8.337752 6.626542 4.732203 27 C 5.224117 5.879842 7.088057 5.358371 4.123977 28 C 7.366482 7.826637 9.445928 7.698515 5.979959 29 C 6.587029 7.145067 8.358310 6.633191 5.509673 30 C 7.549177 8.031795 9.460654 7.706549 6.310352 31 C 8.923597 9.356357 10.761267 9.011708 7.720726 32 H 1.094141 2.814852 2.634801 2.149553 2.107357 33 H 2.795896 1.092970 3.466941 4.150204 2.577936 34 H 2.768171 1.089816 2.828858 4.236816 3.133914 35 H 2.167550 4.191156 3.542742 1.090972 2.748347 36 H 2.172170 4.239804 2.696160 1.092973 3.443070 37 H 2.164153 4.703090 4.011674 1.093112 2.718951 38 H 3.222967 2.410525 2.732880 3.787453 3.751568 39 H 3.767041 3.870680 2.131131 3.654325 4.951822 40 H 5.147833 5.092879 3.427758 5.607728 6.468714 41 H 5.633869 5.711213 3.427797 5.397230 7.034108 42 H 5.103303 2.873507 3.943812 6.408259 5.626387 43 H 4.947949 5.465524 7.199439 5.796883 3.498536 44 H 6.490811 4.462057 5.036967 7.289593 6.982591 45 H 6.362582 6.833663 8.594207 6.948817 4.863916 46 H 4.571324 5.317934 6.258478 4.576874 3.717022 47 H 8.305936 8.710391 10.422274 8.681986 6.876317 48 H 7.049436 7.600313 8.618004 6.949382 6.139879 16 17 18 19 20 16 C 0.000000 17 C 2.371925 0.000000 18 C 6.648154 6.826299 0.000000 19 C 1.385344 2.783686 8.007250 0.000000 20 C 2.759400 1.391805 8.161026 2.425656 0.000000 21 C 3.782367 4.309043 6.828277 4.544218 4.997712 22 C 6.662790 7.301170 1.373794 8.015702 8.567355 23 C 2.368734 2.386257 8.655556 1.387120 1.386284 24 C 7.925625 7.810052 1.470282 9.276379 9.178206 25 C 4.912534 4.341973 7.251139 5.585458 5.076437 26 C 9.126996 9.158037 2.511219 10.493983 10.524767 27 C 8.142672 7.608426 2.482822 9.441246 8.976467 28 C 10.326766 10.156548 3.780605 11.685640 11.535623 29 C 9.464200 8.777871 3.762844 10.745983 10.135738 30 C 10.483983 9.992000 4.273870 11.806144 11.364954 31 C 11.830751 11.211230 5.702410 13.138381 12.574328 32 H 2.737853 3.859109 4.307596 3.969870 4.826644 33 H 4.140044 4.492532 3.632647 5.471896 5.749117 34 H 2.893291 4.121992 4.799241 4.169380 5.116496 35 H 4.550605 3.846177 4.098474 5.568716 4.994158 36 H 3.347445 3.009945 5.347785 4.129447 3.849080 37 H 4.527761 4.636981 4.296854 5.489771 5.580047 38 H 4.022890 2.899623 4.939126 5.077611 4.220349 39 H 3.352806 1.084095 6.620287 3.867723 2.148174 40 H 2.152979 3.867071 8.657556 1.083442 3.411898 41 H 3.843479 2.165798 8.929876 3.401673 1.084156 42 H 3.715679 4.803223 7.103209 4.406087 5.371582 43 H 7.581587 8.340986 2.220599 8.923554 9.593705 44 H 5.798801 4.892123 7.953626 6.368395 5.533184 45 H 9.239609 9.540146 2.745860 10.611013 10.882765 46 H 7.393689 6.663152 2.671016 8.644903 8.016471 47 H 11.250675 11.179917 4.655730 12.619310 12.558668 48 H 9.812835 8.870173 4.630148 11.038684 10.193152 21 22 23 24 25 21 C 0.000000 22 C 6.876656 0.000000 23 C 5.078184 8.854899 0.000000 24 C 7.824603 2.538564 9.812298 0.000000 25 C 2.091044 7.662742 5.632866 7.947976 0.000000 26 C 8.829365 3.025448 11.106018 1.403795 9.023720 27 C 8.036905 3.778161 9.784889 1.403225 7.812257 28 C 9.876187 4.409442 12.213775 2.425971 9.857498 29 C 9.171706 4.960038 11.020403 2.426865 8.756774 30 C 10.036700 5.219097 12.180709 2.803780 9.740291 31 C 11.265905 6.624003 13.452539 4.232338 10.820545 32 H 4.950256 4.211220 4.844610 5.688424 6.038151 33 H 3.198082 3.824762 6.131996 4.665093 3.871316 34 H 2.646750 4.615210 5.107985 6.066490 4.137748 35 H 6.410845 4.871566 5.727244 4.901594 6.527969 36 H 6.153630 5.781595 4.315872 6.398563 6.582420 37 H 7.009737 4.634223 5.932767 5.355332 7.593267 38 H 3.677089 5.671036 5.124260 5.635899 3.138829 39 H 4.687616 7.285939 3.372893 7.435123 4.276388 40 H 5.058648 8.515410 2.162745 9.990324 6.336679 41 H 5.779241 9.439998 2.145544 9.850808 5.539165 42 H 1.081144 6.945186 5.176064 8.214222 3.150664 43 H 7.614913 1.080595 9.826307 2.948789 8.471264 44 H 3.136799 8.480335 6.223306 8.509490 1.081494 45 H 8.945787 2.727640 11.342263 2.165853 9.366092 46 H 7.472849 4.044678 8.889758 2.147375 7.148091 47 H 10.704992 5.068020 13.198549 3.408812 10.744987 48 H 9.528091 5.902219 11.180894 3.410001 8.893789 26 27 28 29 30 26 C 0.000000 27 C 2.414805 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385860 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718333 2.452914 2.452740 1.428558 32 H 6.810522 6.141344 8.078519 7.520930 8.394569 33 H 5.708450 5.023789 6.822078 6.258373 7.064873 34 H 7.066121 6.560759 8.293990 7.866624 8.653654 35 H 6.255866 4.668973 7.193452 5.858922 7.028325 36 H 7.707185 6.350280 8.764370 7.592827 8.719449 37 H 6.542129 5.514562 7.633476 6.769531 7.737439 38 H 6.934639 5.331858 7.797821 6.407247 7.572444 39 H 8.812576 7.055140 9.703362 8.132265 9.405403 40 H 11.149427 10.262829 12.389803 11.595008 12.599710 41 H 11.223669 9.517518 12.161545 10.599234 11.882329 42 H 9.151783 8.583998 10.278354 9.774486 10.567608 43 H 2.916966 4.325222 4.253996 5.325393 5.300531 44 H 9.582601 8.226144 10.304286 9.050287 10.063771 45 H 1.084866 3.405108 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872976 2.146668 3.397595 47 H 2.146508 3.873730 1.084727 3.410566 2.159932 48 H 3.875086 2.148165 3.410766 1.084866 2.158769 31 32 33 34 35 31 C 0.000000 32 H 9.794768 0.000000 33 H 8.384825 3.251648 0.000000 34 H 10.016979 2.606217 1.778850 0.000000 35 H 8.269226 3.059451 4.266823 4.749618 0.000000 36 H 9.998130 2.496747 4.716833 4.526855 1.776020 37 H 9.044972 2.473781 4.854942 4.877592 1.774120 38 H 8.742522 4.034330 2.601248 3.460972 3.493048 39 H 10.555999 4.319702 4.530221 4.581098 3.546427 40 H 13.958622 4.494195 6.149632 4.650788 6.437656 41 H 13.028857 5.806660 6.602041 6.115929 5.556290 42 H 11.842608 4.914950 3.580113 2.546624 6.846559 43 H 6.634818 5.143027 4.667066 5.398034 5.927130 44 H 11.047540 6.969085 4.766396 5.189974 7.122487 45 H 4.580812 6.844864 5.865846 7.050658 6.737488 46 H 4.596482 5.573977 4.588244 6.089816 3.781725 47 H 2.676232 8.956401 7.684952 9.113116 8.222554 48 H 2.676186 8.049023 6.780415 8.413843 6.059040 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990474 4.822312 0.000000 39 H 3.172066 4.712610 2.411790 0.000000 40 H 4.930476 6.132240 6.056360 4.951074 0.000000 41 H 4.521867 6.288924 4.768182 2.498499 4.300607 42 H 6.420134 7.187041 4.508410 5.357724 4.702284 43 H 6.815462 5.592503 6.667488 8.347234 9.355084 44 H 7.266484 8.339002 3.662843 4.660630 7.154876 45 H 8.032701 6.783860 7.431874 9.306696 11.177761 46 H 5.499923 4.866866 4.470437 6.054674 9.518186 47 H 9.758756 8.563472 8.810096 10.753459 13.285547 48 H 7.825620 7.159751 6.524790 8.119466 11.945114 41 42 43 44 45 41 H 0.000000 42 H 6.242877 0.000000 43 H 10.485525 7.610378 0.000000 44 H 5.806684 4.167878 9.291126 0.000000 45 H 11.654237 9.146099 2.249347 10.006655 0.000000 46 H 8.509549 8.080282 4.798977 7.538838 4.298494 47 H 13.206994 11.060131 4.700282 11.197258 2.451451 48 H 10.551842 10.217366 6.348167 9.072733 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478872 4.306757 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): 0.2741427 0.0622863 0.0594940 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 3090.2519604807 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 : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-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= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 543. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2309 1074. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 543. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2853 1672. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 A.U. after 14 cycles NFock= 14 Conv=0.41D-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 0.13490625D+02 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 46.8260, EpsInf= 2.0079) 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= 1.70D+02 3.04D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 1.66D-12 3.33D-08 XBig12= 6.76D-01 2.87D-01. 3 vectors produced by pass 2 Test12= 1.66D-12 3.33D-08 XBig12= 1.89D-03 8.80D-03. 3 vectors produced by pass 3 Test12= 1.66D-12 3.33D-08 XBig12= 4.71D-06 6.97D-04. 3 vectors produced by pass 4 Test12= 1.66D-12 3.33D-08 XBig12= 2.47D-08 5.17D-05. 3 vectors produced by pass 5 Test12= 1.66D-12 3.33D-08 XBig12= 8.85D-11 2.21D-06. 3 vectors produced by pass 6 Test12= 1.66D-12 3.33D-08 XBig12= 3.79D-13 1.71D-07. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 21 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 S Isotropic = 256.3259 Anisotropy = 158.7892 XX= 177.3909 YX= -55.7250 ZX= 90.6897 XY= -62.6165 YY= 316.0654 ZY= 34.3878 XZ= 162.3828 YZ= 48.1038 ZZ= 275.5213 Eigenvalues: 69.6309 337.1614 362.1854 2 F Isotropic = 299.6047 Anisotropy = 138.2090 XX= 235.1618 YX= -32.8604 ZX= -1.3620 XY= -32.3705 YY= 376.8554 ZY= 31.0023 XZ= 10.0781 YZ= 29.0733 ZZ= 286.7969 Eigenvalues: 225.9653 281.1047 391.7441 3 F Isotropic = 298.8485 Anisotropy = 121.0913 XX= 299.7153 YX= -20.4993 ZX= 11.2486 XY= -21.1045 YY= 364.9291 ZY= 39.2163 XZ= 11.8639 YZ= 40.2174 ZZ= 231.9010 Eigenvalues: 217.4887 299.4808 379.5760 4 O Isotropic = 283.4211 Anisotropy = 28.4657 XX= 284.8741 YX= 12.2263 ZX= -11.7065 XY= -0.8545 YY= 299.5696 ZY= 2.3381 XZ= 5.4561 YZ= 11.5961 ZZ= 265.8197 Eigenvalues: 263.5940 284.2711 302.3983 5 N Isotropic = 47.2174 Anisotropy = 142.3956 XX= 78.9891 YX= 61.8817 ZX= 16.1754 XY= 69.7009 YY= -3.7334 ZY= 57.8297 XZ= 14.2585 YZ= 59.8077 ZZ= 66.3967 Eigenvalues: -57.2345 56.7390 142.1478 6 N Isotropic = -46.4948 Anisotropy = 408.8500 XX= -278.9498 YX= -94.3530 ZX= -71.0081 XY= -80.1994 YY= 199.3015 ZY= 44.4896 XZ= -30.8407 YZ= 52.4787 ZZ= -59.8362 Eigenvalues: -301.7583 -63.7980 226.0718 7 N Isotropic = -11.5939 Anisotropy = 287.1406 XX= 63.9636 YX= 54.6099 ZX= 102.2527 XY= 77.1368 YY= -40.7540 ZY= 123.3748 XZ= 80.3053 YZ= 121.4681 ZZ= -57.9912 Eigenvalues: -174.6194 -39.9954 179.8332 8 N Isotropic = 14.6075 Anisotropy = 340.9357 XX= 75.4183 YX= 104.8374 ZX= 113.3638 XY= 85.3410 YY= 7.4048 ZY= 126.5107 XZ= 122.8311 YZ= 115.5029 ZZ= -39.0008 Eigenvalues: -145.9177 -52.1578 241.8979 9 N Isotropic = 0.3622 Anisotropy = 364.7574 XX= 159.6266 YX= 89.9457 ZX= -121.1563 XY= 89.9705 YY= -106.2459 ZY= -45.1029 XZ= -121.1229 YZ= -45.2142 ZZ= -52.2942 Eigenvalues: -135.6734 -106.7739 243.5338 10 C Isotropic = 116.5849 Anisotropy = 23.9412 XX= 117.4736 YX= 3.8646 ZX= -8.4428 XY= 3.3023 YY= 113.0923 ZY= -12.1394 XZ= -10.7561 YZ= -6.5105 ZZ= 119.1887 Eigenvalues: 105.3227 111.8863 132.5456 11 C Isotropic = 149.3529 Anisotropy = 21.1332 XX= 154.3823 YX= -4.6891 ZX= 14.5058 XY= -6.8938 YY= 154.6243 ZY= -1.8268 XZ= 5.2464 YZ= -2.2413 ZZ= 139.0521 Eigenvalues: 134.1882 150.4289 163.4417 12 C Isotropic = 140.5020 Anisotropy = 26.8776 XX= 136.6196 YX= -8.5570 ZX= 1.1481 XY= -11.7783 YY= 153.2339 ZY= 6.6315 XZ= 9.8917 YZ= 5.2328 ZZ= 131.6525 Eigenvalues: 124.0606 139.0250 158.4204 13 C Isotropic = 73.4844 Anisotropy = 140.3748 XX= 22.7631 YX= -31.2828 ZX= -5.0862 XY= -26.6114 YY= 154.5938 ZY= 26.3936 XZ= -22.5842 YZ= 25.2460 ZZ= 43.0963 Eigenvalues: 13.8451 39.5405 167.0676 14 C Isotropic = 178.3929 Anisotropy = 21.9126 XX= 177.5314 YX= -0.8319 ZX= 3.6720 XY= 2.5540 YY= 175.4000 ZY= 12.3107 XZ= 4.2545 YZ= 13.3973 ZZ= 182.2474 Eigenvalues: 165.2665 176.9110 193.0013 15 C Isotropic = 25.5605 Anisotropy = 113.8574 XX= -12.7531 YX= -14.4582 ZX= -37.8301 XY= -27.5733 YY= 90.9434 ZY= 20.4885 XZ= -1.8332 YZ= 23.6877 ZZ= -1.5088 Eigenvalues: -27.8670 3.0831 101.4654 16 C Isotropic = 40.5272 Anisotropy = 84.8873 XX= 51.9993 YX= -3.2398 ZX= -23.7817 XY= -4.9408 YY= 89.7303 ZY= 24.7735 XZ= -21.4316 YZ= 25.6600 ZZ= -20.1480 Eigenvalues: -31.1131 55.5759 97.1187 17 C Isotropic = 67.1376 Anisotropy = 179.7520 XX= 23.0021 YX= -41.2436 ZX= 22.6342 XY= -43.6599 YY= 165.0786 ZY= 49.1038 XZ= 27.5214 YZ= 49.9367 ZZ= 13.3322 Eigenvalues: -29.2591 43.6996 186.9723 18 C Isotropic = 47.8763 Anisotropy = 82.6752 XX= -0.7519 YX= -21.1910 ZX= -7.4210 XY= -14.7399 YY= 97.6177 ZY= 9.6718 XZ= -33.1401 YZ= 5.0620 ZZ= 46.7633 Eigenvalues: -10.1781 50.8140 102.9932 19 C Isotropic = 94.2515 Anisotropy = 113.3813 XX= 65.5057 YX= -26.4048 ZX= 13.9290 XY= -26.6012 YY= 155.9879 ZY= 31.1971 XZ= 12.4480 YZ= 30.6781 ZZ= 61.2608 Eigenvalues: 36.1741 76.7414 169.8390 20 C Isotropic = 88.0093 Anisotropy = 136.9509 XX= 67.6930 YX= -16.2837 ZX= -32.3602 XY= -20.3701 YY= 167.2338 ZY= 30.3007 XZ= -19.3948 YZ= 33.5211 ZZ= 29.1012 Eigenvalues: 13.1751 71.5429 179.3099 21 C Isotropic = 56.3052 Anisotropy = 103.8715 XX= 69.4328 YX= 19.7954 ZX= 49.9961 XY= 18.2855 YY= 70.7691 ZY= 35.4985 XZ= 54.2882 YZ= 25.8365 ZZ= 28.7136 Eigenvalues: -9.8912 53.2539 125.5528 22 C Isotropic = 77.0717 Anisotropy = 115.1016 XX= 40.1720 YX= -17.7343 ZX= -29.4117 XY= -14.7268 YY= 146.2139 ZY= 19.3191 XZ= -43.7365 YZ= 15.5167 ZZ= 44.8291 Eigenvalues: 5.8523 71.5566 153.8061 23 C Isotropic = 36.4657 Anisotropy = 95.0350 XX= -27.8534 YX= -22.3218 ZX= -23.0487 XY= -23.8349 YY= 92.3984 ZY= 8.3986 XZ= -20.6913 YZ= 9.5095 ZZ= 44.8520 Eigenvalues: -37.0266 46.6013 99.8223 24 C Isotropic = 61.0525 Anisotropy = 173.0175 XX= -6.2229 YX= -40.9413 ZX= 12.7732 XY= -41.0609 YY= 158.4212 ZY= 38.8408 XZ= 15.2384 YZ= 38.6159 ZZ= 30.9593 Eigenvalues: -25.8588 32.6189 176.3976 25 C Isotropic = 49.4191 Anisotropy = 109.6453 XX= 80.0937 YX= 22.3134 ZX= 31.5752 XY= 21.7094 YY= 40.1911 ZY= 58.1349 XZ= 28.7133 YZ= 54.5940 ZZ= 27.9725 Eigenvalues: -23.2650 49.0064 122.5159 26 C Isotropic = 74.2367 Anisotropy = 163.4934 XX= 60.2044 YX= -23.2261 ZX= -8.9383 XY= -22.5882 YY= 167.5607 ZY= 44.7024 XZ= -7.1973 YZ= 44.8493 ZZ= -5.0549 Eigenvalues: -16.0575 55.5354 183.2323 27 C Isotropic = 71.8228 Anisotropy = 168.1553 XX= 15.4811 YX= -25.6536 ZX= -36.8906 XY= -25.5686 YY= 170.9602 ZY= 31.2664 XZ= -37.3385 YZ= 30.4154 ZZ= 29.0271 Eigenvalues: -15.4734 47.0155 183.9263 28 C Isotropic = 65.4400 Anisotropy = 174.0312 XX= -0.3502 YX= -25.2144 ZX= -49.1867 XY= -28.4363 YY= 168.8221 ZY= 27.7399 XZ= -35.5674 YZ= 30.4013 ZZ= 27.8480 Eigenvalues: -31.0357 45.8949 181.4608 29 C Isotropic = 64.9121 Anisotropy = 174.5394 XX= 50.8369 YX= -28.0530 ZX= 4.6672 XY= -24.3755 YY= 163.8592 ZY= 50.4727 XZ= -9.6849 YZ= 47.3762 ZZ= -19.9598 Eigenvalues: -32.3618 45.8264 181.2717 30 C Isotropic = 88.3974 Anisotropy = 128.9695 XX= 26.4335 YX= -36.9580 ZX= 26.6745 XY= -36.9832 YY= 159.7630 ZY= 28.6712 XZ= 26.3810 YZ= 28.7293 ZZ= 78.9957 Eigenvalues: 2.2757 88.5394 174.3771 31 C Isotropic = 80.0465 Anisotropy = 311.0914 XX= 215.1256 YX= 76.0466 ZX= -105.4923 XY= 76.0956 YY= -6.4874 ZY= -36.8696 XZ= -105.4243 YZ= -36.8951 ZZ= 31.5014 Eigenvalues: -31.0552 -16.2460 287.4408 32 H Isotropic = 27.8300 Anisotropy = 5.8730 XX= 30.0036 YX= 0.5872 ZX= -1.6425 XY= -0.8781 YY= 24.4930 ZY= -4.5158 XZ= -1.3776 YZ= -2.2004 ZZ= 28.9933 Eigenvalues: 22.6031 29.1415 31.7453 33 H Isotropic = 27.9951 Anisotropy = 9.8532 XX= 31.3490 YX= -3.1136 ZX= 2.4432 XY= -4.3103 YY= 28.7311 ZY= -0.2428 XZ= 3.5101 YZ= 0.1235 ZZ= 23.9051 Eigenvalues: 22.5801 26.8412 34.5639 34 H Isotropic = 26.6647 Anisotropy = 4.3249 XX= 25.7591 YX= -1.3562 ZX= -2.2677 XY= -1.8069 YY= 25.7647 ZY= -0.6268 XZ= -1.7727 YZ= -0.9816 ZZ= 28.4704 Eigenvalues: 23.3685 27.0777 29.5480 35 H Isotropic = 29.5250 Anisotropy = 8.3512 XX= 29.3098 YX= 0.5530 ZX= -4.2066 XY= -0.0997 YY= 27.2316 ZY= 1.7086 XZ= -4.1227 YZ= -0.0135 ZZ= 32.0334 Eigenvalues: 25.9256 27.5568 35.0925 36 H Isotropic = 30.7965 Anisotropy = 7.3755 XX= 33.6783 YX= 0.6986 ZX= 3.3818 XY= -1.4538 YY= 30.5848 ZY= 4.0429 XZ= 3.4306 YZ= 3.3993 ZZ= 28.1265 Eigenvalues: 24.4396 32.2365 35.7135 37 H Isotropic = 30.5973 Anisotropy = 9.9338 XX= 27.5227 YX= -3.1238 ZX= 0.8710 XY= -2.0617 YY= 36.4421 ZY= 1.1106 XZ= 0.7436 YZ= 1.0972 ZZ= 27.8272 Eigenvalues: 26.1271 28.4450 37.2199 38 H Isotropic = 25.7182 Anisotropy = 23.1414 XX= 16.0752 YX= -3.4405 ZX= -2.7295 XY= -4.7627 YY= 40.0090 ZY= -4.9050 XZ= -4.5948 YZ= -2.3269 ZZ= 21.0702 Eigenvalues: 13.0840 22.9246 41.1458 39 H Isotropic = 23.6931 Anisotropy = 10.4617 XX= 26.2761 YX= 1.3344 ZX= 5.5634 XY= 0.0208 YY= 19.5615 ZY= -0.1726 XZ= 4.1637 YZ= -0.0112 ZZ= 25.2418 Eigenvalues: 19.3634 21.0483 30.6676 40 H Isotropic = 24.7272 Anisotropy = 5.5259 XX= 27.7462 YX= 1.7624 ZX= 1.0759 XY= 1.4228 YY= 21.1648 ZY= -1.1330 XZ= 1.2875 YZ= -0.7500 ZZ= 25.2704 Eigenvalues: 20.4997 25.2707 28.4111 41 H Isotropic = 24.6414 Anisotropy = 4.2963 XX= 27.0402 YX= 1.8868 ZX= 0.3300 XY= 1.5015 YY= 21.1784 ZY= -1.0122 XZ= 0.4685 YZ= -0.9302 ZZ= 25.7055 Eigenvalues: 20.5149 25.9036 27.5056 42 H Isotropic = 23.6878 Anisotropy = 7.0884 XX= 22.9760 YX= -3.0217 ZX= -2.0846 XY= -2.1538 YY= 24.6189 ZY= 2.1237 XZ= -2.6818 YZ= 1.9313 ZZ= 23.4686 Eigenvalues: 20.6548 21.9953 28.4135 43 H Isotropic = 23.6257 Anisotropy = 6.6564 XX= 27.8277 YX= 1.6145 ZX= -0.3329 XY= 1.3213 YY= 18.9149 ZY= -1.5044 XZ= 0.7604 YZ= -1.4081 ZZ= 24.1347 Eigenvalues: 18.3076 24.5063 28.0633 44 H Isotropic = 23.7774 Anisotropy = 5.0797 XX= 22.6319 YX= -2.2709 ZX= -1.1526 XY= -1.9033 YY= 26.0394 ZY= -1.4174 XZ= -1.0661 YZ= -1.2667 ZZ= 22.6609 Eigenvalues: 20.4641 23.7042 27.1638 45 H Isotropic = 23.3774 Anisotropy = 9.1119 XX= 29.0465 YX= 2.0831 ZX= 0.0619 XY= 2.1005 YY= 18.2085 ZY= -1.3858 XZ= -0.1858 YZ= -1.4216 ZZ= 22.8771 Eigenvalues: 17.4717 23.2084 29.4520 46 H Isotropic = 22.7356 Anisotropy = 9.8833 XX= 27.0460 YX= 2.2204 ZX= -2.2694 XY= 2.3309 YY= 16.9543 ZY= -2.6021 XZ= -2.6335 YZ= -2.5103 ZZ= 24.2063 Eigenvalues: 15.9418 22.9404 29.3244 47 H Isotropic = 23.6096 Anisotropy = 5.9796 XX= 24.5683 YX= 1.3199 ZX= -1.7587 XY= 1.2287 YY= 20.2510 ZY= -1.9522 XZ= -1.0894 YZ= -1.8458 ZZ= 26.0095 Eigenvalues: 19.5382 23.6945 27.5960 48 H Isotropic = 23.5443 Anisotropy = 6.9590 XX= 27.8938 YX= 1.2495 ZX= 1.0618 XY= 1.4477 YY= 19.7855 ZY= -0.6299 XZ= 0.3976 YZ= -0.7928 ZZ= 22.9536 Eigenvalues: 19.3773 23.0719 28.1837 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 -- -89.01054 -24.77488 -24.76526 -19.19436 -14.47622 Alpha occ. eigenvalues -- -14.41233 -14.38106 -14.37890 -14.37443 -10.31478 Alpha occ. eigenvalues -- -10.31100 -10.30088 -10.29079 -10.28831 -10.27084 Alpha occ. eigenvalues -- -10.26853 -10.26496 -10.26420 -10.26396 -10.25506 Alpha occ. eigenvalues -- -10.25016 -10.24336 -10.24224 -10.24145 -10.23727 Alpha occ. eigenvalues -- -10.23447 -10.23336 -10.23182 -10.23028 -10.22652 Alpha occ. eigenvalues -- -10.20320 -8.02699 -5.97339 -5.96974 -5.96715 Alpha occ. eigenvalues -- -1.26020 -1.25385 -1.12087 -1.05863 -0.99922 Alpha occ. eigenvalues -- -0.93844 -0.93394 -0.89921 -0.89800 -0.87586 Alpha occ. eigenvalues -- -0.84500 -0.82786 -0.81765 -0.79009 -0.78394 Alpha occ. 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3.04541 3.05566 Alpha virt. eigenvalues -- 3.06041 3.07310 3.09164 3.10946 3.13356 Alpha virt. eigenvalues -- 3.14315 3.18588 3.19208 3.20012 3.20364 Alpha virt. eigenvalues -- 3.24447 3.26314 3.27003 3.31367 3.32521 Alpha virt. eigenvalues -- 3.36286 3.37006 3.39651 3.40976 3.46208 Alpha virt. eigenvalues -- 3.47521 3.48315 3.48691 3.50574 3.52661 Alpha virt. eigenvalues -- 3.55047 3.56761 3.57780 3.78833 3.80009 Alpha virt. eigenvalues -- 3.84429 3.97551 4.03337 4.06575 4.07953 Alpha virt. eigenvalues -- 4.09315 4.11006 4.14880 4.15593 4.16435 Alpha virt. eigenvalues -- 4.18067 4.19617 4.23262 4.29389 4.32865 Alpha virt. eigenvalues -- 4.36737 4.37992 4.42193 4.43554 4.43952 Alpha virt. eigenvalues -- 4.44779 4.49134 4.53484 4.59937 4.64817 Alpha virt. eigenvalues -- 4.65083 4.76623 4.87501 4.91790 5.31888 Alpha virt. eigenvalues -- 5.71289 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.334064 -0.000068 -0.000000 0.000010 0.000014 -0.083193 2 F -0.000068 9.098845 -0.000001 0.000014 -0.000386 -0.000000 3 F -0.000000 -0.000001 9.085834 0.000000 -0.000000 -0.000000 4 O 0.000010 0.000014 0.000000 8.235208 -0.005570 0.003553 5 N 0.000014 -0.000386 -0.000000 -0.005570 6.757820 0.000007 6 N -0.083193 -0.000000 -0.000000 0.003553 0.000007 6.906300 7 N -0.000001 -0.000002 -0.000000 -0.019437 0.257648 0.000003 8 N 0.000000 0.000001 -0.000000 -0.000018 -0.074955 0.000000 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.001939 0.001078 0.000000 0.223420 -0.035536 -0.003301 11 C -0.064569 -0.006689 -0.000000 -0.064250 0.003731 -0.062870 12 C 0.002541 -0.003804 -0.000000 -0.043952 0.227032 -0.003295 13 C -0.000194 -0.059150 0.000023 -0.055256 -0.008954 0.000028 14 C 0.003283 0.000091 -0.000000 -0.003084 -0.000080 -0.006213 15 C 0.294586 -0.000001 0.000000 -0.003286 0.000306 0.437448 16 C -0.000062 0.273274 0.003348 0.003075 -0.000205 -0.000001 17 C 0.000004 0.002957 0.003240 -0.007427 0.001095 0.000001 18 C -0.087349 0.000000 -0.000000 0.000319 -0.000004 0.428313 19 C -0.000001 -0.037032 -0.037132 -0.000052 -0.000045 0.000000 20 C -0.000000 -0.000017 -0.041055 0.000950 -0.000002 0.000000 21 C -0.000000 0.000022 0.000000 -0.000235 0.385573 -0.000000 22 C 0.317708 0.000000 0.000000 -0.000010 -0.000000 -0.112685 23 C -0.000000 0.002565 0.286440 -0.000016 0.000014 0.000000 24 C 0.003140 0.000000 -0.000000 0.000011 -0.000000 -0.066136 25 C 0.000000 -0.000000 0.000000 0.000313 -0.108005 -0.000000 26 C 0.000274 0.000000 0.000000 0.000000 0.000000 0.004916 27 C 0.000151 -0.000000 0.000000 -0.000044 0.000000 -0.008792 28 C 0.000001 -0.000000 0.000000 -0.000000 0.000000 -0.000116 29 C 0.000019 -0.000000 0.000000 -0.000000 0.000000 0.000803 30 C -0.000001 0.000000 0.000000 0.000000 -0.000000 -0.000011 31 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 32 H -0.001129 0.014502 0.000000 0.003167 -0.000011 0.003724 33 H -0.001631 0.000139 0.000000 -0.000411 -0.037241 0.001831 34 H 0.001222 0.012566 0.000000 0.003412 -0.033146 0.000137 35 H 0.000226 -0.000002 -0.000000 0.007518 -0.000002 0.007122 36 H -0.000181 0.000010 0.000000 -0.000330 -0.000001 0.000255 37 H 0.001096 -0.000000 0.000000 0.000185 0.000001 -0.000314 38 H 0.000012 0.000002 0.000000 0.285629 -0.008839 0.000027 39 H 0.000000 -0.000019 -0.000022 0.020403 0.000058 -0.000000 40 H 0.000000 -0.000444 -0.001611 0.000000 0.000000 -0.000000 41 H 0.000000 0.000001 -0.000970 0.000004 -0.000001 0.000000 42 H -0.000000 0.000218 0.000000 0.000001 -0.040218 -0.000000 43 H -0.029094 0.000000 -0.000000 -0.000000 0.000000 0.003882 44 H 0.000000 -0.000000 0.000000 0.000006 0.004920 -0.000000 45 H -0.000023 0.000000 0.000000 0.000000 -0.000000 0.000013 46 H 0.000125 -0.000000 -0.000000 0.000194 -0.000000 0.017687 47 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000001 48 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000003 7 8 9 10 11 12 1 S -0.000001 0.000000 -0.000000 -0.001939 -0.064569 0.002541 2 F -0.000002 0.000001 0.000000 0.001078 -0.006689 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19 C 0.000001 -0.000001 0.000000 0.005173 0.000030 -0.000179 20 C -0.000040 0.000004 0.000000 0.005732 -0.000059 -0.000094 21 C -0.105045 0.500519 0.000000 -0.000866 -0.000033 -0.037082 22 C 0.000000 -0.000000 -0.000000 0.000029 0.002690 -0.000188 23 C 0.000002 -0.000000 0.000000 -0.000120 0.000001 0.000008 24 C -0.000000 0.000000 0.000013 -0.000003 -0.000071 0.000011 25 C 0.455746 0.454399 -0.000000 0.000426 0.000010 0.008774 26 C 0.000000 0.000000 -0.000092 -0.000000 0.000003 0.000000 27 C -0.000000 -0.000000 -0.000091 -0.000002 -0.000021 -0.000000 28 C 0.000000 -0.000000 -0.000060 -0.000000 -0.000000 -0.000000 29 C 0.000000 -0.000000 -0.000049 0.000000 -0.000000 -0.000000 30 C -0.000000 0.000000 -0.101566 0.000000 0.000000 -0.000000 31 C -0.000000 -0.000000 0.893851 0.000000 0.000000 0.000000 32 H 0.000006 0.000000 -0.000000 -0.034081 0.382480 -0.004576 33 H 0.000276 -0.000191 -0.000000 -0.037995 -0.009626 0.379760 34 H 0.003831 0.000224 0.000000 -0.025987 -0.002139 0.370377 35 H 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-0.000000 36 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 37 H 0.000000 -0.000000 -0.000000 -0.000002 -0.000000 0.000000 38 H 0.000000 -0.000031 -0.000000 0.000003 0.000000 0.000000 39 H 0.000000 -0.000002 -0.000000 -0.000000 0.000000 0.000000 40 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 41 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 42 H -0.000000 -0.000097 -0.000000 -0.000000 0.000000 0.000000 43 H 0.460989 -0.000000 0.002289 -0.000009 -0.000001 0.000000 44 H -0.000000 0.495025 -0.000000 -0.000000 -0.000000 0.000000 45 H 0.002289 -0.000000 0.530974 -0.000129 -0.004215 0.000014 46 H -0.000009 -0.000000 -0.000129 0.520453 0.000014 -0.004220 47 H -0.000001 -0.000000 -0.004215 0.000014 0.515500 -0.000128 48 H 0.000000 0.000000 0.000014 -0.004220 -0.000128 0.517230 Mulliken charges: 1 1 S 0.310961 2 F -0.298668 3 F -0.298095 4 O -0.584015 5 N -0.285018 6 N -0.469121 7 N -0.329271 8 N -0.517636 9 N -0.541332 10 C 0.214998 11 C -0.149287 12 C -0.113490 13 C -0.008474 14 C -0.381960 15 C 0.035224 16 C 0.339064 17 C -0.153981 18 C 0.256163 19 C -0.241271 20 C -0.191629 21 C 0.277562 22 C -0.392162 23 C 0.360643 24 C 0.054550 25 C 0.209637 26 C -0.158571 27 C -0.148701 28 C -0.118057 29 C -0.111517 30 C 0.037372 31 C 0.281122 32 H 0.164578 33 H 0.198038 34 H 0.185528 35 H 0.160313 36 H 0.145130 37 H 0.146409 38 H 0.351289 39 H 0.161600 40 H 0.180107 41 H 0.166493 42 H 0.201131 43 H 0.204752 44 H 0.176881 45 H 0.160454 46 H 0.166275 47 H 0.173593 48 H 0.172387 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.310961 2 F -0.298668 3 F -0.298095 4 O -0.232726 5 N -0.285018 6 N -0.469121 7 N -0.329271 8 N -0.517636 9 N -0.541332 10 C 0.214998 11 C 0.015291 12 C 0.270076 13 C -0.008474 14 C 0.069892 15 C 0.035224 16 C 0.339064 17 C 0.007619 18 C 0.256163 19 C -0.061164 20 C -0.025135 21 C 0.478693 22 C -0.187410 23 C 0.360643 24 C 0.054550 25 C 0.386519 26 C 0.001883 27 C 0.017574 28 C 0.055535 29 C 0.060871 30 C 0.037372 31 C 0.281122 Electronic spatial extent (au): = 17456.6345 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.4734 Y= -3.3402 Z= 5.6104 Tot= 8.5201 Quadrupole moment (field-independent basis, Debye-Ang): XX= -251.7775 YY= -190.2816 ZZ= -164.6659 XY= -4.4153 XZ= 26.1416 YZ= -5.9873 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.5358 YY= 11.9600 ZZ= 37.5758 XY= -4.4153 XZ= 26.1416 YZ= -5.9873 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -636.1415 YYY= 9.0063 ZZZ= -34.2557 XYY= 11.5418 XXY= -136.5395 XXZ= 231.8357 XZZ= -26.5522 YZZ= 14.8761 YYZ= -36.9409 XYZ= 27.0729 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25760.1842 YYYY= -2995.5417 ZZZZ= -1930.6877 XXXY= -643.4672 XXXZ= 1713.0123 YYYX= 378.1151 YYYZ= 12.5585 ZZZX= 48.5891 ZZZY= 126.9093 XXYY= -3898.0285 XXZZ= -3373.0073 YYZZ= -815.1484 XXYZ= 86.5019 YYXZ= 61.6011 ZZXY= -46.0542 N-N= 3.090251960481D+03 E-N=-1.038047938648D+04 KE= 1.781230286941D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RAPF\6-31G(d,p)\C22H17F2N5O1S1\J ACOL\03-Jul-2023\0\\# APF/6-31G(d,p) nmr=giao nosymm scrf=(cpcm, solve nt=dmso)\\gaussian input\\0,1\S,0,0.751642,-1.713786,2.562424\F,0,-3.5 69248,-1.143965,1.731349\F,0,-7.010173,-1.112391,-1.438999\O,0,-0.8736 68,0.291273,-1.258016\N,0,-2.131468,2.040654,0.731697\N,0,1.550472,-1. 017446,0.22947\N,0,-1.824197,2.743506,-0.380957\N,0,-3.485739,3.761323 ,0.752652\N,0,8.661938,0.927545,-1.67101\C,0,-1.561457,-0.209438,-0.13 8601\C,0,-0.886586,-1.561872,0.255932\C,0,-1.438701,0.801549,1.026237\ C,0,-3.038261,-0.457414,-0.476343\C,0,-0.805191,-2.51304,-0.941187\C,0 ,0.478583,-1.382896,0.865903\C,0,-3.968997,-0.908063,0.461429\C,0,-3.5 19366,-0.241664,-1.770111\C,0,2.652344,-0.968156,1.054877\C,0,-5.30411 2,-1.13561,0.170108\C,0,-4.850932,-0.455908,-2.113845\C,0,-3.122962,2. 659228,1.391461\C,0,2.404349,-1.315413,2.360718\C,0,-5.722299,-0.89986 ,-1.131293\C,0,3.949165,-0.565486,0.491103\C,0,-2.666644,3.762965,-0.3 24932\C,0,5.113452,-0.519668,1.274031\C,0,4.034992,-0.21544,-0.865047\ C,0,6.325588,-0.136963,0.72416\C,0,5.242177,0.168881,-1.426838\C,0,6.3 97475,0.210531,-0.633512\C,0,7.645521,0.605703,-1.20535\H,0,-1.526743, -2.01192,1.020654\H,0,-0.380797,1.026752,1.183421\H,0,-1.859963,0.4008 27,1.948007\H,0,-0.152248,-2.099655,-1.711251\H,0,-1.796757,-2.67739,- 1.370577\H,0,-0.403616,-3.479053,-0.624247\H,0,-1.072805,1.246463,-1.3 14447\H,0,-2.815691,0.097144,-2.521984\H,0,-5.988983,-1.48402,0.93392\ H,0,-5.210752,-0.284924,-3.122155\H,0,-3.536291,2.282149,2.316579\H,0, 3.087457,-1.360521,3.196789\H,0,-2.681038,4.529538,-1.087682\H,0,5.079 863,-0.785902,2.325185\H,0,3.137086,-0.249188,-1.471472\H,0,7.218663,- 0.105712,1.339036\H,0,5.296509,0.437547,-2.476505\\Version=ES64L-G16Re vA.03\HF=-1794.2095707\RMSD=4.063e-09\Dipole=-2.1534167,-1.3141497,2.2 073183\Quadrupole=-36.8286841,8.8919951,27.936689,-3.2826516,19.435631 2,-4.4513743\PG=C01 [X(C22H17F2N5O1S1)]\\@ IF YOU BELIEVE CERTAIN WORDS, YOU BELIEVE THEIR HIDDEN ARGUMENTS. WHEN YOU BELIEVE SOMETHING IS RIGHT OR WRONG, TRUE OR FALSE, YOU BELIEVE THE ASSUMPTIONS IN THE WORDS WHICH EXPRESS THE ARGUMENTS. SUCH ASSUMPTIONS ARE OFTEN FULL OF HOLES, BUT REMAIN MOST PRECIOUS TO THE CONVINCED. -- THE OPEN-ENDED PROOF FROM THE PANOPLIA PROPHETICA CHILDREN OF DUNE BY FRANK HERBERT Job cpu time: 0 days 0 hours 28 minutes 15.6 seconds. Elapsed time: 0 days 0 hours 7 minutes 18.8 seconds. File lengths (MBytes): RWF= 296 Int= 0 D2E= 0 Chk= 26 Scr= 1 Normal termination of Gaussian 16 at Mon Jul 3 22:04:04 2023.