Entering Gaussian System, Link 0=g16 Input=Ravuconazole_Conformer3D_COMPOUND_CID_467825_APFD_opt_dmso_NMR.com Output=Ravuconazole_Conformer3D_COMPOUND_CID_467825_APFD_opt_dmso_NMR.log Initial command: /opt/g16/l1.exe "/tmp/Gau-26475.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= 26477. 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 1-Jul-2023 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ----------------------------------------------------------- # APFD/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=-44/1,2,3,8; 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 0.76206 -1.63237 2.62722 F -3.56272 -1.0194 1.75103 F -6.95351 -0.90646 -1.48139 O -0.76992 0.27613 -1.20312 N -2.13946 1.98623 0.76432 N 1.5565 -1.06816 0.25757 N -1.85572 2.69682 -0.34893 N -3.72703 3.48621 0.63161 N 8.61413 0.92684 -1.74631 C -1.49796 -0.21596 -0.10146 C -0.87297 -1.58225 0.30533 C -1.38248 0.79379 1.06855 C -2.97177 -0.41866 -0.46635 C -0.80224 -2.53601 -0.88855 C 0.48948 -1.40553 0.91439 C -3.93436 -0.80412 0.46746 C -3.41775 -0.20762 -1.77213 C 2.65613 -0.96392 1.07784 C -5.27446 -0.97472 0.15835 C -4.75226 -0.3676 -2.13435 C -3.26165 2.45889 1.32546 C 2.41213 -1.23318 2.40228 C -5.66025 -0.74877 -1.15641 C 3.94331 -0.57208 0.49143 C -2.83659 3.58477 -0.38313 C 5.13977 -0.64475 1.22176 C 3.98333 -0.10972 -0.83326 C 6.34274 -0.25878 0.65245 C 5.18091 0.27741 -1.41444 C 6.36826 0.20582 -0.67154 C 7.60604 0.60303 -1.26388 H -1.5308 -2.00869 1.06948 H -0.33206 1.06393 1.1995 H -1.76637 0.38344 2.00113 H -0.13395 -2.13505 -1.65202 H -1.79404 -2.67479 -1.32689 H -0.42429 -3.51097 -0.57004 H -0.98578 1.22572 -1.27756 H -2.68639 0.08427 -2.5176 H -5.98868 -1.27079 0.91795 H -5.08864 -0.20182 -3.15206 H -3.68785 2.03603 2.22413 H 3.09544 -1.2088 3.23983 H -2.90093 4.32822 -1.16554 H 5.13732 -1.01672 2.2413 H 3.05796 -0.05655 -1.3967 H 7.2643 -0.31933 1.22236 H 5.20464 0.63683 -2.43826 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762062 -1.632369 2.627218 2 9 0 -3.562717 -1.019396 1.751025 3 9 0 -6.953505 -0.906462 -1.481394 4 8 0 -0.769918 0.276133 -1.203117 5 7 0 -2.139457 1.986225 0.764321 6 7 0 1.556497 -1.068164 0.257567 7 7 0 -1.855723 2.696816 -0.348933 8 7 0 -3.727025 3.486206 0.631614 9 7 0 8.614129 0.926842 -1.746308 10 6 0 -1.497960 -0.215958 -0.101464 11 6 0 -0.872970 -1.582248 0.305328 12 6 0 -1.382475 0.793794 1.068550 13 6 0 -2.971773 -0.418661 -0.466350 14 6 0 -0.802242 -2.536014 -0.888552 15 6 0 0.489481 -1.405529 0.914393 16 6 0 -3.934363 -0.804115 0.467460 17 6 0 -3.417752 -0.207616 -1.772131 18 6 0 2.656133 -0.963915 1.077845 19 6 0 -5.274464 -0.974719 0.158350 20 6 0 -4.752258 -0.367601 -2.134345 21 6 0 -3.261647 2.458893 1.325460 22 6 0 2.412125 -1.233182 2.402277 23 6 0 -5.660247 -0.748765 -1.156409 24 6 0 3.943311 -0.572075 0.491430 25 6 0 -2.836588 3.584769 -0.383129 26 6 0 5.139768 -0.644746 1.221759 27 6 0 3.983330 -0.109724 -0.833261 28 6 0 6.342745 -0.258775 0.652453 29 6 0 5.180910 0.277405 -1.414441 30 6 0 6.368264 0.205824 -0.671544 31 6 0 7.606039 0.603032 -1.263881 32 1 0 -1.530800 -2.008694 1.069481 33 1 0 -0.332062 1.063932 1.199497 34 1 0 -1.766366 0.383440 2.001127 35 1 0 -0.133946 -2.135054 -1.652023 36 1 0 -1.794043 -2.674794 -1.326890 37 1 0 -0.424288 -3.510971 -0.570044 38 1 0 -0.985779 1.225718 -1.277559 39 1 0 -2.686394 0.084274 -2.517595 40 1 0 -5.988679 -1.270789 0.917948 41 1 0 -5.088636 -0.201818 -3.152058 42 1 0 -3.687846 2.036031 2.224127 43 1 0 3.095439 -1.208803 3.239825 44 1 0 -2.900928 4.328222 -1.165543 45 1 0 5.137315 -1.016722 2.241295 46 1 0 3.057959 -0.056553 -1.396698 47 1 0 7.264296 -0.319331 1.222360 48 1 0 5.204644 0.636826 -2.438263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455016 0.000000 3 F 8.771409 4.686014 0.000000 4 O 4.545416 4.266741 6.301803 0.000000 5 N 4.998342 3.468863 6.048631 2.944633 0.000000 6 N 2.562167 5.332837 8.687362 3.058257 4.821428 7 N 5.869592 4.597160 6.344562 2.787169 1.350844 8 N 7.094656 4.645485 5.845555 4.734479 2.188133 9 N 9.345172 12.817752 15.677449 9.422251 11.093474 10 C 3.815708 2.887984 5.669566 1.409198 2.451675 11 C 2.840249 3.105090 6.373537 2.395747 3.814271 12 C 3.593710 2.916657 6.358416 2.409081 1.444808 13 C 4.998477 2.372098 4.137929 2.423578 2.826796 14 C 3.952753 4.109467 6.391004 2.829870 4.997077 15 C 1.749150 4.155642 7.834980 2.982938 4.293930 16 C 5.235166 1.353516 3.594958 3.737844 3.331038 17 C 6.233381 3.618374 3.615863 2.751148 3.588950 18 C 2.536709 6.255425 9.944755 4.298643 5.639087 19 C 6.554957 2.338522 2.347892 4.869205 4.354614 20 C 7.394582 4.115330 2.358433 4.140122 4.557356 21 C 5.884151 3.517136 5.730084 4.167356 1.340747 22 C 1.712500 6.014031 10.144194 5.040069 5.810713 23 C 7.506174 3.595281 1.342758 4.996790 4.854414 24 C 3.975696 7.624115 11.079009 5.079909 6.604501 25 C 7.016481 5.126423 6.190828 3.986299 2.087577 26 C 4.702661 8.726610 12.394466 6.453869 7.753604 27 C 4.966883 8.028005 10.984955 4.783205 6.665868 28 C 6.077045 9.995178 13.481953 7.370159 8.774981 29 C 6.285576 9.388977 12.192213 5.954579 7.826547 30 C 6.759459 10.295358 13.392631 7.158293 8.809816 31 C 8.183990 11.681740 14.639201 8.382554 10.049951 32 H 2.797388 2.360487 6.093243 3.311205 4.052526 33 H 3.241224 3.883500 7.410340 2.566106 2.075254 34 H 3.293695 2.292897 6.379515 3.357321 2.058593 35 H 4.400844 4.958014 6.931446 2.533732 5.181287 36 H 4.822374 3.916901 5.456273 3.126039 5.120310 37 H 3.893463 4.630879 7.088350 3.855178 5.911133 38 H 5.144987 4.566560 6.340465 0.976652 2.465485 39 H 6.427115 4.495236 4.501500 2.331854 3.832431 40 H 6.973152 2.577306 2.611602 5.841862 5.044626 41 H 8.347285 5.199720 2.601034 4.762156 5.368725 42 H 5.781118 3.094369 5.749233 4.832965 2.128620 43 H 2.449356 6.825206 11.106871 6.073364 6.613657 44 H 7.958089 6.127100 6.627598 4.578432 3.128764 45 H 4.435177 8.713835 12.651423 6.959228 8.009404 46 H 4.893489 7.393820 10.047832 3.847180 5.987995 47 H 6.780615 10.862495 14.484505 8.413448 9.693088 48 H 7.109492 9.856968 12.293003 6.111553 8.124853 6 7 8 9 10 6 N 0.000000 7 N 5.117242 0.000000 8 N 6.985542 2.255300 0.000000 9 N 7.603008 10.709961 12.826104 0.000000 10 C 3.191374 2.945079 4.383167 10.308533 0.000000 11 C 2.483722 4.438947 5.825918 10.025457 1.556548 12 C 3.572413 2.419652 3.596792 10.386203 1.549796 13 C 4.631537 3.311427 4.126005 11.733789 1.531782 14 C 3.005299 5.365028 6.865304 10.069516 2.546800 15 C 1.297597 4.891340 6.464361 8.861670 2.529222 16 C 5.501211 4.152561 4.298464 12.859301 2.570148 17 C 5.440898 3.591817 4.417914 12.085273 2.544956 18 C 1.375835 5.982766 7.794062 6.859192 4.382545 19 C 6.832321 5.042350 4.745355 14.146967 3.860726 20 C 6.783246 4.579112 4.853191 13.434525 3.840059 21 C 6.065891 2.199278 1.324149 12.361917 3.507354 22 C 2.314975 6.420948 7.943364 7.767967 4.753128 23 C 7.360892 5.196003 4.986918 14.384486 4.326826 24 C 2.449016 6.709743 8.678903 5.391731 5.485050 25 C 6.431133 1.323528 1.353623 11.833924 4.039404 26 C 3.734807 7.910120 9.799646 4.832235 6.781903 27 C 2.828079 6.496598 8.632853 4.832435 5.530945 28 C 4.870238 8.772296 10.743630 3.509833 7.876984 29 C 4.212189 7.516852 9.686798 3.509829 6.824560 30 C 5.063536 8.599016 10.694577 2.592083 7.898125 31 C 6.457914 9.733756 11.846684 1.163544 9.214378 32 H 3.327943 4.925373 5.933722 10.930033 2.141517 33 H 2.999953 2.717626 4.208999 9.419708 2.165626 34 H 4.023503 3.298860 3.917513 11.049581 2.202773 35 H 2.764487 5.292403 7.051509 9.268922 2.819166 36 H 4.039540 5.460256 6.747598 11.021694 2.763188 37 H 3.252039 6.374521 7.830232 10.137592 3.497063 38 H 3.752556 1.945065 4.033507 9.615991 1.929756 39 H 5.199208 3.495495 4.751165 11.358108 2.709281 40 H 7.576730 5.867555 5.275042 15.005660 4.724238 41 H 7.518902 5.168299 5.456343 13.820846 4.711611 42 H 6.403633 3.227065 2.154215 12.974330 3.908379 43 H 3.358867 7.255829 8.682850 7.738116 5.766218 44 H 7.142469 2.102568 2.149698 12.020949 4.873413 45 H 4.093908 8.330800 10.071939 5.636191 7.082134 46 H 2.452415 5.729147 7.918409 5.653346 4.739139 47 H 5.836998 9.733491 11.646469 3.491130 8.862298 48 H 4.845974 7.645760 9.864980 3.491060 7.149320 11 12 13 14 15 11 C 0.000000 12 C 2.547092 0.000000 13 C 2.520793 2.520284 0.000000 14 C 1.529713 3.905706 3.060768 0.000000 15 C 1.502818 2.892232 3.854950 2.489409 0.000000 16 C 3.162895 3.070302 1.395405 3.827326 4.486852 17 C 3.561090 3.635195 1.395887 3.611515 4.890693 18 C 3.665199 4.404541 5.861328 4.277683 2.217233 19 C 4.445654 4.370776 2.449865 4.851228 5.829259 20 C 4.740912 4.791953 2.440275 4.675109 6.152067 21 C 4.803880 2.523855 3.402194 5.991629 5.401268 22 C 3.912913 4.504048 6.154577 4.781117 2.437224 23 C 5.074386 5.062535 2.795182 5.183263 6.522171 24 C 4.924596 5.528351 6.982783 5.318052 3.578056 25 C 5.570263 3.465741 4.006576 6.469776 6.135908 26 C 6.154005 6.680758 8.288421 6.583144 4.722122 27 C 5.200804 5.764121 6.971623 5.365784 4.115870 28 C 7.344292 7.807693 9.382832 7.655805 5.970290 29 C 6.562422 7.036329 8.237088 6.632495 5.501385 30 C 7.522430 7.965400 9.363139 7.679904 6.298551 31 C 8.895587 9.288165 10.656924 8.982966 7.708735 32 H 1.094772 2.806411 2.638823 2.154706 2.114095 33 H 2.845064 1.092469 3.455604 4.188153 2.618101 34 H 2.745509 1.088789 2.860912 4.219359 3.077377 35 H 2.164018 4.187898 3.522086 1.090998 2.739956 36 H 2.169370 4.235401 2.686580 1.093192 3.442218 37 H 2.165078 4.704691 4.007844 1.093086 2.733389 38 H 3.225357 2.418296 2.703001 3.786244 3.728875 39 H 3.746291 3.881245 2.131195 3.615207 4.907569 40 H 5.161665 5.049980 3.426970 5.635900 6.479562 41 H 5.624139 5.704420 3.426537 5.380065 7.007163 42 H 4.969634 2.862385 3.711730 6.238516 5.568644 43 H 4.949647 5.364377 7.153399 5.830686 3.498193 44 H 6.419481 4.448489 4.798624 7.183240 6.978317 45 H 6.339662 6.867384 8.570083 6.883497 4.849144 46 H 4.547179 5.149562 6.111819 4.615960 3.709172 47 H 8.285590 8.719481 10.374908 8.627785 6.868245 48 H 7.027729 7.464082 8.476809 6.967869 6.135493 16 17 18 19 20 16 C 0.000000 17 C 2.374545 0.000000 18 C 6.620630 6.751772 0.000000 19 C 1.385830 2.786141 7.983731 0.000000 20 C 2.762044 1.392013 8.096790 2.428527 0.000000 21 C 3.440339 4.090197 6.840837 4.147682 4.709696 22 C 6.648724 7.243268 1.373377 8.011595 8.523999 23 C 2.370378 2.387622 8.613963 1.388695 1.387836 24 C 7.881127 7.709850 1.467736 9.232575 9.085671 25 C 4.603359 4.080351 7.279763 5.198593 4.728401 26 C 9.106823 9.076652 2.508191 10.473583 10.449518 27 C 8.053814 7.461037 2.478592 9.350843 8.835713 28 C 10.293229 10.057262 3.777471 11.649732 11.440156 29 C 9.370135 8.619755 3.758572 10.646893 9.980086 30 C 10.414482 9.856385 4.267150 11.731817 11.230967 31 C 11.754084 11.065235 5.695663 13.054478 12.426880 32 H 2.755096 3.857360 4.315326 3.989271 4.830681 33 H 4.123354 4.468656 3.613346 5.446781 5.718559 34 H 2.909060 4.160997 4.714479 4.188935 5.155748 35 H 4.550470 3.809570 4.075327 5.572141 4.968433 36 H 3.361562 2.986911 5.339843 4.148436 3.837468 37 H 4.552374 4.617141 4.323428 5.521534 5.573072 38 H 3.982394 2.865928 4.858595 5.029570 4.178410 39 H 3.355177 1.084344 6.524453 3.870433 2.149155 40 H 2.154284 3.869952 8.651735 1.083859 3.414817 41 H 3.846559 2.167045 8.857444 3.404513 1.084608 42 H 3.348594 4.590967 7.110535 3.981131 5.089862 43 H 7.567555 8.279114 2.219711 8.922195 9.548595 44 H 5.484120 4.605310 7.995025 5.958821 5.139723 45 H 9.245920 9.484272 2.740925 10.618172 10.833801 46 H 7.275060 6.488344 2.666108 8.525871 7.851138 47 H 11.234538 11.094395 4.655270 12.600879 12.476673 48 H 9.697473 8.689219 4.628207 10.915639 10.012050 21 22 23 24 25 21 C 0.000000 22 C 6.854388 0.000000 23 C 4.711903 8.835276 0.000000 24 C 7.860903 2.536322 9.745508 0.000000 25 C 2.089868 7.649845 5.229773 8.000702 0.000000 26 C 8.956958 3.029838 11.059242 1.403628 9.169881 27 C 7.984207 3.768229 9.670128 1.403630 7.769374 28 C 10.004149 4.411477 12.148411 2.425153 10.005269 29 C 9.140170 4.951301 10.892671 2.426028 8.733987 30 C 10.089575 5.212499 12.076068 2.799649 9.809676 31 C 11.324995 6.617336 13.335413 4.228188 10.895638 32 H 4.797988 4.233724 4.857401 5.688929 5.924693 33 H 3.247191 3.775444 6.101288 4.632137 3.889984 34 H 2.645732 4.498241 5.139478 5.982692 4.132621 35 H 6.304940 4.871673 5.719041 4.864290 6.452189 36 H 5.961842 5.803170 4.322752 6.375339 6.415584 37 H 6.876250 4.697686 5.948855 5.370266 7.496910 38 H 3.670968 5.579707 5.075816 5.536904 3.128997 39 H 4.553988 7.206645 3.374994 7.310131 4.102678 40 H 4.638243 8.531011 2.164101 9.965668 5.933374 41 H 5.519551 9.390195 2.146743 9.746187 5.203550 42 H 1.080768 6.923087 4.803486 8.248576 3.149764 43 H 7.584809 1.081203 9.808188 2.945842 8.443523 44 H 3.135220 8.478625 5.778384 8.579165 1.081219 45 H 9.135711 2.738509 11.322700 2.164575 9.573111 46 H 7.326325 4.029115 8.748943 2.148171 7.002302 47 H 10.886902 5.076504 13.148641 3.409850 10.947486 48 H 9.442649 5.892870 11.027641 3.411085 8.807687 26 27 28 29 30 26 C 0.000000 27 C 2.417996 0.000000 28 C 1.385726 2.792204 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717237 3.717186 2.451726 2.451520 1.428539 32 H 6.810288 6.134504 8.076437 7.512867 8.386326 33 H 5.732451 4.912452 6.826555 6.151760 7.009387 34 H 7.025615 6.429306 8.245547 7.742221 8.564282 35 H 6.188029 4.660933 7.125908 5.841584 6.979956 36 H 7.661230 6.340449 8.715633 7.574504 8.680478 37 H 6.510340 5.573586 7.606840 6.817847 7.743619 38 H 6.875140 5.164576 7.722430 6.240680 7.449120 39 H 8.704197 6.881848 9.575606 7.946617 9.241727 40 H 11.150182 10.190965 12.375729 11.515062 12.545952 41 H 11.133136 9.364073 12.047988 10.426531 11.729436 42 H 9.279983 8.532223 10.409085 9.746116 10.623555 43 H 2.927462 4.311189 4.259348 5.312268 5.292576 44 H 9.751021 8.197486 10.478127 9.043626 10.156580 45 H 1.085277 3.406937 2.133533 3.878282 3.390352 46 H 3.396501 1.084712 3.876820 2.149131 3.398942 47 H 2.149306 3.877403 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785066 0.000000 33 H 8.324308 3.300743 0.000000 34 H 9.927259 2.577937 1.778457 0.000000 35 H 8.219193 3.061658 4.289980 4.727908 0.000000 36 H 9.955383 2.501116 4.743215 4.519874 1.775656 37 H 9.049452 2.483797 4.906070 4.855773 1.774296 38 H 8.614364 4.033245 2.566968 3.473979 3.487210 39 H 10.381478 4.310803 4.507703 4.621125 3.491364 40 H 13.895609 4.521079 6.125970 4.662368 6.452101 41 H 12.859540 5.808992 6.569867 6.159166 5.525980 42 H 11.906785 4.727140 3.640897 2.544184 6.712130 43 H 6.626585 5.172263 4.590863 5.263721 5.934395 44 H 11.148232 6.857776 4.779966 5.184239 7.047467 45 H 4.583062 6.842581 5.943782 7.048329 6.647916 46 H 4.597578 5.563237 4.414517 5.917172 3.817540 47 H 2.673749 8.957178 7.721308 9.091382 8.142046 48 H 2.673390 8.041719 6.638586 8.268456 6.066468 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983681 4.822040 0.000000 39 H 3.134729 4.672886 2.394301 0.000000 40 H 4.960393 6.180209 6.006813 4.954214 0.000000 41 H 4.505684 6.274825 4.731283 2.501031 4.303223 42 H 6.195812 7.016226 4.496619 5.224575 4.234973 43 H 6.849164 5.674818 6.556675 8.261327 9.376361 44 H 7.091788 8.242652 3.647722 4.459278 6.724884 45 H 7.970249 6.712401 7.409666 9.223321 11.207299 46 H 5.513799 4.974174 4.243846 5.854386 9.416667 47 H 9.700535 8.515492 8.757883 10.637969 13.290571 48 H 7.821994 7.237357 6.325770 7.910758 11.840339 41 42 43 44 45 41 H 0.000000 42 H 5.989453 0.000000 43 H 10.433085 7.587723 0.000000 44 H 5.408657 4.166922 9.274822 0.000000 45 H 11.589754 9.338258 2.281056 10.236617 0.000000 46 H 8.334831 7.936949 4.777701 7.401893 4.298911 47 H 13.105124 11.247252 4.716004 11.429506 2.459396 48 H 10.352026 10.137654 6.332123 8.997028 4.963569 46 47 48 46 H 0.000000 47 H 4.962035 0.000000 48 H 2.484731 4.307733 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): 0.2865696 0.0627988 0.0601848 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 3111.1356336264 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0813767064 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 : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 406. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1336 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 406. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 1354 252. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 14 cycles NFock= 14 Conv=0.40D-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 0.13882260D+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= 1.67D+02 2.86D+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= 6.62D-01 2.70D-01. 3 vectors produced by pass 2 Test12= 1.66D-12 3.33D-08 XBig12= 1.87D-03 8.96D-03. 3 vectors produced by pass 3 Test12= 1.66D-12 3.33D-08 XBig12= 4.59D-06 7.21D-04. 3 vectors produced by pass 4 Test12= 1.66D-12 3.33D-08 XBig12= 2.47D-08 5.35D-05. 3 vectors produced by pass 5 Test12= 1.66D-12 3.33D-08 XBig12= 8.64D-11 2.08D-06. 3 vectors produced by pass 6 Test12= 1.66D-12 3.33D-08 XBig12= 3.64D-13 1.62D-07. InvSVY: IOpt=1 It= 1 EMax= 3.55D-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 = 259.1824 Anisotropy = 156.2687 XX= 177.8652 YX= -50.5322 ZX= 97.0356 XY= -37.4357 YY= 330.6925 ZY= 11.6218 XZ= 167.3268 YZ= 47.0377 ZZ= 268.9897 Eigenvalues: 72.7876 341.3981 363.3616 2 F Isotropic = 299.4342 Anisotropy = 136.7362 XX= 232.0007 YX= -25.1680 ZX= 0.1231 XY= -24.0544 YY= 380.6284 ZY= 26.8392 XZ= 11.5237 YZ= 25.6946 ZZ= 285.6735 Eigenvalues: 226.2532 281.4577 390.5917 3 F Isotropic = 298.2148 Anisotropy = 120.2652 XX= 297.6524 YX= -17.3725 ZX= 14.9961 XY= -18.0489 YY= 367.3685 ZY= 34.8630 XZ= 15.5700 YZ= 36.3796 ZZ= 229.6235 Eigenvalues: 216.4306 299.8221 378.3916 4 O Isotropic = 281.4229 Anisotropy = 28.7391 XX= 283.9253 YX= 14.2143 ZX= -12.2748 XY= 1.2774 YY= 296.3647 ZY= 1.6841 XZ= 5.9892 YZ= 10.6553 ZZ= 263.9787 Eigenvalues: 261.8663 281.8201 300.5823 5 N Isotropic = 47.4836 Anisotropy = 145.4590 XX= 60.6603 YX= 68.0961 ZX= 10.0682 XY= 72.0391 YY= 15.3545 ZY= 64.2210 XZ= 7.7592 YZ= 68.3121 ZZ= 66.4360 Eigenvalues: -56.7696 54.7642 144.4563 6 N Isotropic = -46.8937 Anisotropy = 407.0610 XX= -275.1838 YX= -99.9468 ZX= -65.3519 XY= -91.8951 YY= 199.3384 ZY= 32.5488 XZ= -27.8718 YZ= 37.1272 ZZ= -64.8358 Eigenvalues: -300.4304 -64.7311 224.4803 7 N Isotropic = -11.5435 Anisotropy = 286.0897 XX= 37.3054 YX= 55.6409 ZX= 87.6247 XY= 84.2215 YY= -16.0901 ZY= 137.1451 XZ= 72.1329 YZ= 133.7492 ZZ= -55.8457 Eigenvalues: -174.1323 -39.6811 179.1830 8 N Isotropic = 13.7835 Anisotropy = 340.8451 XX= 29.1073 YX= 102.5945 ZX= 97.8949 XY= 80.0149 YY= 40.9940 ZY= 148.6066 XZ= 107.1119 YZ= 139.2450 ZZ= -28.7507 Eigenvalues: -147.0034 -52.6597 241.0136 9 N Isotropic = 0.4426 Anisotropy = 364.7442 XX= 155.8068 YX= 88.2860 ZX= -124.5735 XY= 88.1049 YY= -105.0634 ZY= -48.3559 XZ= -124.5313 YZ= -49.2878 ZZ= -49.4156 Eigenvalues: -135.5235 -106.7541 243.6054 10 C Isotropic = 116.2860 Anisotropy = 22.8303 XX= 118.2025 YX= 3.9574 ZX= -8.9526 XY= 2.9431 YY= 112.6095 ZY= -10.8525 XZ= -11.2500 YZ= -4.3279 ZZ= 118.0459 Eigenvalues: 105.8559 111.4958 131.5062 11 C Isotropic = 149.9135 Anisotropy = 19.7257 XX= 154.2455 YX= -4.1704 ZX= 13.1335 XY= -6.8288 YY= 155.1440 ZY= -2.3367 XZ= 4.8497 YZ= -2.0456 ZZ= 140.3510 Eigenvalues: 135.9236 150.7529 163.0640 12 C Isotropic = 140.1635 Anisotropy = 26.5675 XX= 136.9386 YX= -7.9886 ZX= 0.2623 XY= -12.6547 YY= 152.0366 ZY= 6.9627 XZ= 9.1114 YZ= 6.3726 ZZ= 131.5153 Eigenvalues: 124.1828 138.4325 157.8752 13 C Isotropic = 73.8205 Anisotropy = 141.9099 XX= 21.5041 YX= -26.3763 ZX= -3.3648 XY= -22.6834 YY= 159.3937 ZY= 22.4144 XZ= -21.2262 YZ= 23.5318 ZZ= 40.5637 Eigenvalues: 14.2391 38.7954 168.4271 14 C Isotropic = 178.4743 Anisotropy = 21.7053 XX= 177.6297 YX= -1.0004 ZX= 3.7778 XY= 1.9151 YY= 175.9733 ZY= 12.1441 XZ= 4.2912 YZ= 13.7395 ZZ= 181.8199 Eigenvalues: 165.2378 177.2406 192.9445 15 C Isotropic = 26.1003 Anisotropy = 113.7084 XX= -11.9850 YX= -16.8775 ZX= -36.2592 XY= -27.6489 YY= 93.8217 ZY= 13.3159 XZ= -0.6170 YZ= 18.5852 ZZ= -3.5359 Eigenvalues: -27.2187 3.6136 101.9059 16 C Isotropic = 40.8214 Anisotropy = 85.0961 XX= 52.7112 YX= -2.4320 ZX= -21.0247 XY= -4.0879 YY= 92.0347 ZY= 21.9951 XZ= -19.2614 YZ= 23.4496 ZZ= -22.2816 Eigenvalues: -31.0407 55.9529 97.5522 17 C Isotropic = 67.5512 Anisotropy = 179.7216 XX= 19.1725 YX= -34.7702 ZX= 25.5654 XY= -37.2289 YY= 170.4878 ZY= 45.8277 XZ= 30.9101 YZ= 45.1515 ZZ= 12.9932 Eigenvalues: -29.1327 44.4206 187.3656 18 C Isotropic = 47.7844 Anisotropy = 84.4685 XX= 0.5840 YX= -23.6546 ZX= -5.6330 XY= -22.3493 YY= 98.4481 ZY= 1.4065 XZ= -33.3147 YZ= 0.9194 ZZ= 44.3209 Eigenvalues: -10.9448 50.2012 104.0967 19 C Isotropic = 94.0842 Anisotropy = 114.1341 XX= 62.0715 YX= -21.8778 ZX= 15.6461 XY= -21.6249 YY= 160.2832 ZY= 27.3455 XZ= 14.4356 YZ= 27.5540 ZZ= 59.8979 Eigenvalues: 36.0758 76.0032 170.1736 20 C Isotropic = 87.7379 Anisotropy = 137.6672 XX= 66.2019 YX= -12.8587 ZX= -29.7925 XY= -16.3953 YY= 170.1418 ZY= 29.1440 XZ= -16.7522 YZ= 31.3892 ZZ= 26.8698 Eigenvalues: 12.9739 70.7238 179.5160 21 C Isotropic = 56.3499 Anisotropy = 106.2955 XX= 55.7543 YX= 15.4336 ZX= 50.0428 XY= 14.6522 YY= 75.5755 ZY= 47.2277 XZ= 51.5455 YZ= 33.1281 ZZ= 37.7198 Eigenvalues: -10.9078 52.7439 127.2135 22 C Isotropic = 77.3391 Anisotropy = 113.4358 XX= 40.6445 YX= -20.7724 ZX= -27.6367 XY= -14.8469 YY= 148.4224 ZY= 7.8474 XZ= -41.9422 YZ= 7.2238 ZZ= 42.9504 Eigenvalues: 6.5726 72.4817 152.9630 23 C Isotropic = 36.1721 Anisotropy = 95.2037 XX= -29.5579 YX= -16.9972 ZX= -23.4146 XY= -18.0465 YY= 94.6843 ZY= 8.0382 XZ= -20.8830 YZ= 9.2236 ZZ= 43.3900 Eigenvalues: -37.3827 46.2578 99.6412 24 C Isotropic = 60.7547 Anisotropy = 173.3149 XX= -8.4027 YX= -32.8162 ZX= 12.5549 XY= -32.2214 YY= 152.3070 ZY= 55.8133 XZ= 15.9852 YZ= 49.1994 ZZ= 38.3597 Eigenvalues: -25.9718 31.9379 176.2979 25 C Isotropic = 49.2104 Anisotropy = 110.6656 XX= 69.0354 YX= 24.6280 ZX= 24.1237 XY= 23.0063 YY= 51.9282 ZY= 61.3369 XZ= 23.9636 YZ= 61.4205 ZZ= 26.6676 Eigenvalues: -23.5210 48.1646 122.9874 26 C Isotropic = 73.8792 Anisotropy = 163.0887 XX= 56.6157 YX= -15.2512 ZX= -11.8152 XY= -6.9720 YY= 158.2097 ZY= 63.7093 XZ= -6.9640 YZ= 62.6948 ZZ= 6.8123 Eigenvalues: -16.4555 55.4882 182.6050 27 C Isotropic = 71.3572 Anisotropy = 167.6933 XX= 10.1433 YX= -13.8438 ZX= -36.5536 XY= -11.8698 YY= 164.2887 ZY= 48.7744 XZ= -36.3614 YZ= 44.4486 ZZ= 39.6397 Eigenvalues: -15.9746 46.8935 183.1527 28 C Isotropic = 65.3374 Anisotropy = 174.2081 XX= -6.1326 YX= -11.9431 ZX= -47.5211 XY= -16.0730 YY= 163.6514 ZY= 43.6832 XZ= -34.5241 YZ= 45.0290 ZZ= 38.4934 Eigenvalues: -31.1701 45.7062 181.4762 29 C Isotropic = 64.8729 Anisotropy = 174.5102 XX= 48.6074 YX= -21.3447 ZX= 1.4682 XY= -15.8892 YY= 155.3579 ZY= 66.9949 XZ= -11.8116 YZ= 64.5824 ZZ= -9.3465 Eigenvalues: -32.4190 45.8247 181.2131 30 C Isotropic = 88.2838 Anisotropy = 128.9958 XX= 26.0164 YX= -32.6401 ZX= 27.4091 XY= -34.0865 YY= 156.6688 ZY= 35.4855 XZ= 26.5599 YZ= 36.0275 ZZ= 82.1661 Eigenvalues: 2.0563 88.5141 174.2810 31 C Isotropic = 79.9577 Anisotropy = 311.2277 XX= 211.4975 YX= 75.2212 ZX= -108.4057 XY= 75.3320 YY= -5.9140 ZY= -39.3025 XZ= -108.3138 YZ= -39.5247 ZZ= 34.2897 Eigenvalues: -31.2274 -16.3423 287.4429 32 H Isotropic = 27.8909 Anisotropy = 5.8045 XX= 29.8613 YX= 0.6243 ZX= -1.8023 XY= -1.0008 YY= 24.7681 ZY= -4.3634 XZ= -1.5167 YZ= -1.9114 ZZ= 29.0431 Eigenvalues: 22.9756 28.9364 31.7605 33 H Isotropic = 28.1172 Anisotropy = 9.1816 XX= 31.4754 YX= -2.4232 ZX= 2.4531 XY= -3.9719 YY= 28.6859 ZY= -0.3802 XZ= 3.4591 YZ= 0.0816 ZZ= 24.1903 Eigenvalues: 22.9601 27.1532 34.2383 34 H Isotropic = 26.6546 Anisotropy = 4.0685 XX= 26.6138 YX= -1.5549 ZX= -1.9024 XY= -2.3725 YY= 24.9479 ZY= -0.8703 XZ= -1.3530 YZ= -1.2780 ZZ= 28.4021 Eigenvalues: 23.0343 27.5625 29.3670 35 H Isotropic = 29.4891 Anisotropy = 8.1897 XX= 29.3194 YX= 0.6135 ZX= -4.1575 XY= -0.1017 YY= 27.3228 ZY= 1.7434 XZ= -4.1188 YZ= 0.2117 ZZ= 31.8250 Eigenvalues: 25.8222 27.6961 34.9488 36 H Isotropic = 30.8136 Anisotropy = 7.2616 XX= 33.5202 YX= 0.5976 ZX= 3.5456 XY= -1.6882 YY= 30.8034 ZY= 3.8984 XZ= 3.6096 YZ= 3.3187 ZZ= 28.1170 Eigenvalues: 24.4131 32.3730 35.6546 37 H Isotropic = 30.5792 Anisotropy = 10.2410 XX= 27.3292 YX= -2.9337 ZX= 0.8512 XY= -1.9757 YY= 36.7391 ZY= 0.9522 XZ= 0.6760 YZ= 1.0597 ZZ= 27.6693 Eigenvalues: 26.0937 28.2374 37.4065 38 H Isotropic = 26.2386 Anisotropy = 22.0443 XX= 17.6936 YX= -3.7504 ZX= -2.4999 XY= -5.3731 YY= 39.4216 ZY= -5.3162 XZ= -4.8520 YZ= -2.9346 ZZ= 21.6007 Eigenvalues: 14.0411 23.7400 40.9348 39 H Isotropic = 23.8093 Anisotropy = 10.3728 XX= 26.1382 YX= 1.0146 ZX= 5.5281 XY= -0.3198 YY= 19.6413 ZY= -0.0487 XZ= 4.1095 YZ= 0.0734 ZZ= 25.6486 Eigenvalues: 19.5990 21.1045 30.7245 40 H Isotropic = 24.7322 Anisotropy = 5.5494 XX= 27.8261 YX= 1.5567 ZX= 0.9973 XY= 1.3360 YY= 21.1322 ZY= -1.1429 XZ= 1.3347 YZ= -0.6055 ZZ= 25.2383 Eigenvalues: 20.5706 25.1943 28.4318 41 H Isotropic = 24.6720 Anisotropy = 4.2377 XX= 27.1318 YX= 1.5896 ZX= 0.2970 XY= 1.3453 YY= 21.0544 ZY= -0.6987 XZ= 0.4781 YZ= -0.7539 ZZ= 25.8299 Eigenvalues: 20.5979 25.9211 27.4971 42 H Isotropic = 23.7042 Anisotropy = 7.0289 XX= 23.6688 YX= -3.1315 ZX= -1.8214 XY= -2.0705 YY= 24.1455 ZY= 2.5943 XZ= -2.7390 YZ= 1.5927 ZZ= 23.2983 Eigenvalues: 21.1178 21.6047 28.3901 43 H Isotropic = 23.6580 Anisotropy = 6.5444 XX= 27.8873 YX= 1.4477 ZX= -0.5330 XY= 0.7692 YY= 18.6263 ZY= -0.5584 XZ= 0.5637 YZ= -1.3699 ZZ= 24.4602 Eigenvalues: 18.3450 24.6080 28.0209 44 H Isotropic = 23.8637 Anisotropy = 5.1056 XX= 23.3378 YX= -2.2294 ZX= -1.0167 XY= -1.8904 YY= 25.8598 ZY= -1.9479 XZ= -0.7945 YZ= -1.4753 ZZ= 22.3937 Eigenvalues: 20.5761 23.7476 27.2675 45 H Isotropic = 23.3801 Anisotropy = 9.0708 XX= 29.2824 YX= 1.6144 ZX= -0.0793 XY= 0.5645 YY= 18.1909 ZY= -1.9039 XZ= -0.6052 YZ= -1.4649 ZZ= 22.6670 Eigenvalues: 17.5545 23.1586 29.4273 46 H Isotropic = 22.7428 Anisotropy = 9.9136 XX= 26.9204 YX= 2.1264 ZX= -2.0816 XY= 2.8293 YY= 17.4827 ZY= -3.6310 XZ= -2.5340 YZ= -2.8320 ZZ= 23.8254 Eigenvalues: 15.9318 22.9448 29.3519 47 H Isotropic = 23.5835 Anisotropy = 5.9570 XX= 24.4812 YX= 1.2632 ZX= -1.6360 XY= 1.1584 YY= 20.4887 ZY= -2.3405 XZ= -0.9952 YZ= -2.2729 ZZ= 25.7806 Eigenvalues: 19.5256 23.6701 27.5548 48 H Isotropic = 23.5195 Anisotropy = 7.0142 XX= 28.0328 YX= 0.8770 ZX= 0.9034 XY= 1.1479 YY= 19.7740 ZY= -0.9153 XZ= 0.2723 YZ= -1.0814 ZZ= 22.7517 Eigenvalues: 19.3208 23.0420 28.1956 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 -- -89.01057 -24.77614 -24.76538 -19.19566 -14.47494 Alpha occ. eigenvalues -- -14.41157 -14.38014 -14.37884 -14.37420 -10.31553 Alpha occ. eigenvalues -- -10.31182 -10.30009 -10.28981 -10.28784 -10.27048 Alpha occ. eigenvalues -- -10.26754 -10.26488 -10.26399 -10.26331 -10.25478 Alpha occ. eigenvalues -- -10.24967 -10.24299 -10.24246 -10.24164 -10.23766 Alpha occ. eigenvalues -- -10.23456 -10.23400 -10.23284 -10.23056 -10.22736 Alpha occ. eigenvalues -- -10.20286 -8.02699 -5.97340 -5.96976 -5.96714 Alpha occ. eigenvalues -- -1.26093 -1.25331 -1.12154 -1.05886 -0.99981 Alpha occ. eigenvalues -- -0.93906 -0.93384 -0.89944 -0.89842 -0.87639 Alpha occ. eigenvalues -- -0.84579 -0.82793 -0.81776 -0.79036 -0.78394 Alpha occ. 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3.05017 3.05411 Alpha virt. eigenvalues -- 3.05775 3.07039 3.09018 3.11220 3.13067 Alpha virt. eigenvalues -- 3.14469 3.18595 3.19541 3.19880 3.20293 Alpha virt. eigenvalues -- 3.24507 3.26054 3.26950 3.31277 3.32473 Alpha virt. eigenvalues -- 3.36108 3.36754 3.39602 3.40829 3.46554 Alpha virt. eigenvalues -- 3.47471 3.48110 3.48621 3.50957 3.52593 Alpha virt. eigenvalues -- 3.54782 3.56630 3.57988 3.78760 3.82168 Alpha virt. eigenvalues -- 3.84368 3.97683 4.04193 4.06580 4.09371 Alpha virt. eigenvalues -- 4.10230 4.11148 4.14872 4.16423 4.16607 Alpha virt. eigenvalues -- 4.19131 4.19562 4.24704 4.29055 4.32969 Alpha virt. eigenvalues -- 4.37562 4.38540 4.42890 4.43525 4.44959 Alpha virt. eigenvalues -- 4.45321 4.49733 4.53413 4.61660 4.64831 Alpha virt. eigenvalues -- 4.65487 4.77040 4.88155 4.91728 5.31943 Alpha virt. eigenvalues -- 5.73983 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.337287 -0.000078 -0.000000 0.000030 0.000049 -0.083360 2 F -0.000078 9.104140 -0.000001 0.000014 -0.000927 -0.000000 3 F -0.000000 -0.000001 9.086534 0.000000 -0.000000 -0.000000 4 O 0.000030 0.000014 0.000000 8.229215 -0.005582 0.003464 5 N 0.000049 -0.000927 -0.000000 -0.005582 6.761242 0.000007 6 N -0.083360 -0.000000 -0.000000 0.003464 0.000007 6.898900 7 N -0.000002 -0.000005 -0.000000 -0.017757 0.258383 0.000003 8 N 0.000000 0.000011 -0.000000 -0.000016 -0.076131 0.000000 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.003002 0.000277 0.000000 0.223476 -0.040181 -0.004108 11 C -0.064065 -0.006162 -0.000000 -0.063251 0.003854 -0.063982 12 C 0.003209 -0.002240 -0.000000 -0.044405 0.232492 -0.003099 13 C -0.000241 -0.058303 0.000015 -0.055020 -0.013012 0.000024 14 C 0.003545 0.000088 -0.000000 -0.002895 -0.000091 -0.006472 15 C 0.294534 0.000000 0.000000 -0.003717 0.000390 0.441989 16 C -0.000057 0.270042 0.003332 0.003161 -0.000846 -0.000001 17 C 0.000004 0.003005 0.003231 -0.007088 0.000953 0.000002 18 C -0.088686 0.000000 -0.000000 0.000342 -0.000005 0.428864 19 C -0.000001 -0.037361 -0.037025 -0.000052 -0.000065 0.000000 20 C -0.000000 -0.000029 -0.040874 0.000958 0.000004 0.000000 21 C -0.000002 0.000290 0.000000 -0.000218 0.382702 -0.000000 22 C 0.317159 0.000000 0.000000 -0.000013 -0.000001 -0.109454 23 C -0.000000 0.002540 0.286011 -0.000016 0.000030 0.000000 24 C 0.003256 0.000000 -0.000000 0.000026 -0.000000 -0.068640 25 C 0.000000 -0.000001 0.000000 0.000234 -0.108852 -0.000000 26 C 0.000255 0.000000 0.000000 0.000000 0.000000 0.004692 27 C 0.000137 -0.000000 0.000000 -0.000122 0.000000 -0.008071 28 C 0.000001 -0.000000 0.000000 -0.000000 0.000000 -0.000118 29 C 0.000019 -0.000000 0.000000 -0.000000 0.000000 0.000799 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 -0.001025 0.013327 0.000000 0.003089 0.000010 0.003650 33 H -0.002081 0.000170 0.000000 -0.000311 -0.035544 0.001653 34 H 0.001469 0.011266 0.000000 0.003420 -0.032898 0.000153 35 H 0.000225 -0.000002 -0.000000 0.007351 -0.000002 0.007582 36 H -0.000166 0.000009 0.000000 -0.000324 -0.000001 0.000270 37 H 0.000897 -0.000000 0.000000 0.000181 0.000001 -0.000234 38 H 0.000011 0.000002 0.000000 0.285780 -0.008435 0.000023 39 H -0.000000 -0.000019 -0.000021 0.020146 0.000054 -0.000000 40 H 0.000000 -0.000471 -0.001609 0.000000 -0.000000 -0.000000 41 H 0.000000 0.000001 -0.000964 0.000004 -0.000001 0.000000 42 H -0.000000 0.001218 -0.000000 0.000001 -0.040956 -0.000000 43 H -0.028857 0.000000 -0.000000 -0.000000 0.000000 0.003876 44 H 0.000000 -0.000000 0.000000 0.000005 0.004988 -0.000000 45 H -0.000040 0.000000 0.000000 0.000000 -0.000000 0.000011 46 H 0.000120 -0.000000 -0.000000 0.000527 -0.000000 0.016754 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 -0.000002 0.000000 -0.000000 -0.003002 -0.064065 0.003209 2 F -0.000005 0.000011 0.000000 0.000277 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-0.000000 36 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 37 H 0.000000 -0.000000 -0.000000 -0.000001 0.000000 0.000000 38 H 0.000000 -0.000031 -0.000000 0.000003 0.000000 0.000000 39 H 0.000000 -0.000003 -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 -0.000098 -0.000000 -0.000000 0.000000 0.000000 43 H 0.461281 -0.000000 0.002098 -0.000010 -0.000001 0.000000 44 H -0.000000 0.495798 -0.000000 -0.000000 0.000000 0.000000 45 H 0.002098 -0.000000 0.529999 -0.000127 -0.004138 0.000014 46 H -0.000010 -0.000000 -0.000127 0.521486 0.000014 -0.004194 47 H -0.000001 0.000000 -0.004138 0.000014 0.515233 -0.000127 48 H 0.000000 0.000000 0.000014 -0.004194 -0.000127 0.516966 Mulliken charges: 1 1 S 0.309456 2 F -0.300802 3 F -0.298629 4 O -0.580639 5 N -0.281630 6 N -0.465162 7 N -0.327805 8 N -0.516280 9 N -0.541619 10 C 0.216727 11 C -0.151081 12 C -0.119943 13 C -0.012503 14 C -0.382502 15 C 0.036590 16 C 0.340805 17 C -0.151135 18 C 0.252910 19 C -0.240854 20 C -0.191980 21 C 0.273114 22 C -0.391292 23 C 0.360563 24 C 0.054323 25 C 0.208089 26 C -0.157420 27 C -0.147533 28 C -0.117849 29 C -0.112104 30 C 0.037325 31 C 0.280915 32 H 0.165604 33 H 0.198699 34 H 0.186436 35 H 0.160825 36 H 0.144771 37 H 0.146293 38 H 0.349542 39 H 0.162611 40 H 0.180891 41 H 0.167139 42 H 0.200562 43 H 0.204268 44 H 0.176163 45 H 0.161126 46 H 0.166532 47 H 0.173818 48 H 0.172666 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.309456 2 F -0.300802 3 F -0.298629 4 O -0.231097 5 N -0.281630 6 N -0.465162 7 N -0.327805 8 N -0.516280 9 N -0.541619 10 C 0.216727 11 C 0.014523 12 C 0.265192 13 C -0.012503 14 C 0.069386 15 C 0.036590 16 C 0.340805 17 C 0.011476 18 C 0.252910 19 C -0.059963 20 C -0.024841 21 C 0.473676 22 C -0.187025 23 C 0.360563 24 C 0.054323 25 C 0.384253 26 C 0.003705 27 C 0.018999 28 C 0.055969 29 C 0.060562 30 C 0.037325 31 C 0.280915 Electronic spatial extent (au): = 17232.5313 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2872 Y= -3.2384 Z= 5.6319 Tot= 8.3762 Quadrupole moment (field-independent basis, Debye-Ang): XX= -252.1476 YY= -189.2283 ZZ= -165.0037 XY= -4.0931 XZ= 26.8545 YZ= -6.0430 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.0211 YY= 12.8983 ZZ= 37.1228 XY= -4.0931 XZ= 26.8545 YZ= -6.0430 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -607.8204 YYY= 14.9245 ZZZ= -34.9627 XYY= 8.6757 XXY= -146.8304 XXZ= 239.3089 XZZ= -33.1641 YZZ= 15.3372 YYZ= -33.7435 XYZ= 23.3516 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25488.0907 YYYY= -2720.7912 ZZZZ= -1968.3756 XXXY= -547.3952 XXXZ= 1768.6849 YYYX= 417.2310 YYYZ= 79.8335 ZZZX= 82.2631 ZZZY= 159.0949 XXYY= -3826.7334 XXZZ= -3411.0553 YYZZ= -781.9572 XXYZ= 91.5425 YYXZ= 60.9554 ZZXY= -22.4269 N-N= 3.111081376706D+03 E-N=-1.042228908028D+04 KE= 1.781275185900D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RAPFD\6-31G(d,p)\C22H17F2N5O1S1\ JACOL\01-Jul-2023\0\\# APFD/6-31G(d,p) nmr=giao nosymm scrf=(cpcm, sol vent=dmso)\\gaussian input\\0,1\S,0,0.762062,-1.632369,2.627218\F,0,-3 .562717,-1.019396,1.751025\F,0,-6.953505,-0.906462,-1.481394\O,0,-0.76 9918,0.276133,-1.203117\N,0,-2.139457,1.986225,0.764321\N,0,1.556497,- 1.068164,0.257567\N,0,-1.855723,2.696816,-0.348933\N,0,-3.727025,3.486 206,0.631614\N,0,8.614129,0.926842,-1.746308\C,0,-1.49796,-0.215958,-0 .101464\C,0,-0.87297,-1.582248,0.305328\C,0,-1.382475,0.793794,1.06855 \C,0,-2.971773,-0.418661,-0.46635\C,0,-0.802242,-2.536014,-0.888552\C, 0,0.489481,-1.405529,0.914393\C,0,-3.934363,-0.804115,0.46746\C,0,-3.4 17752,-0.207616,-1.772131\C,0,2.656133,-0.963915,1.077845\C,0,-5.27446 4,-0.974719,0.15835\C,0,-4.752258,-0.367601,-2.134345\C,0,-3.261647,2. 458893,1.32546\C,0,2.412125,-1.233182,2.402277\C,0,-5.660247,-0.748765 ,-1.156409\C,0,3.943311,-0.572075,0.49143\C,0,-2.836588,3.584769,-0.38 3129\C,0,5.139768,-0.644746,1.221759\C,0,3.98333,-0.109724,-0.833261\C ,0,6.342745,-0.258775,0.652453\C,0,5.18091,0.277405,-1.414441\C,0,6.36 8264,0.205824,-0.671544\C,0,7.606039,0.603032,-1.263881\H,0,-1.5308,-2 .008694,1.069481\H,0,-0.332062,1.063932,1.199497\H,0,-1.766366,0.38344 ,2.001127\H,0,-0.133946,-2.135054,-1.652023\H,0,-1.794043,-2.674794,-1 .32689\H,0,-0.424288,-3.510971,-0.570044\H,0,-0.985779,1.225718,-1.277 559\H,0,-2.686394,0.084274,-2.517595\H,0,-5.988679,-1.270789,0.917948\ H,0,-5.088636,-0.201818,-3.152058\H,0,-3.687846,2.036031,2.224127\H,0, 3.095439,-1.208803,3.239825\H,0,-2.900928,4.328222,-1.165543\H,0,5.137 315,-1.016722,2.241295\H,0,3.057959,-0.056553,-1.396698\H,0,7.264296,- 0.319331,1.22236\H,0,5.204644,0.636826,-2.438263\\Version=ES64L-G16Rev A.03\HF=-1794.2627875\RMSD=4.044e-09\Dipole=-2.0801355,-1.2740811,2.21 57676\Quadrupole=-37.1894395,9.5895426,27.5998969,-3.0430931,19.965636 4,-4.4928079\PG=C01 [X(C22H17F2N5O1S1)]\\@ A SOLDIER'S LIFE IS A LIFE OF HONOR, BUT A DOG WOULD NOT LEAD IT. -- PRINCE RUPERT, FOUNDER OF THE HUDSON'S BAY COMPANY Job cpu time: 0 days 0 hours 32 minutes 3.8 seconds. Elapsed time: 0 days 0 hours 8 minutes 15.4 seconds. File lengths (MBytes): RWF= 294 Int= 0 D2E= 0 Chk= 26 Scr= 1 Normal termination of Gaussian 16 at Sat Jul 1 21:09:35 2023.