Entering Gaussian System, Link 0=g16 Input=Ravuconazole_Conformer3D_COMPOUND_CID_467825_APFD_opt_dmso_UV.com Output=Ravuconazole_Conformer3D_COMPOUND_CID_467825_APFD_opt_dmso_UV.log Initial command: /opt/g16/l1.exe "/tmp/Gau-22286.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= 22288. 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. %chk=Ravuconazole_Conformer3D_COMPOUND_CID_467825_APFD_opt_dmso_UV.chk ---------------------------------------------------------------------- # APFD/6-311++G(2d,3p) TD=(NStates=10) 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=4,6=6,7=1512,11=9,25=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=2,108=10/1; 9/41=10,42=1,70=2/14; 6/7=2,8=2,9=2,10=2/1; 99/5=1,9=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: 6-311++G(2d,3p) (5D, 7F) 1066 basis functions, 1571 primitive gaussians, 1128 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. Regular 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= 1066 RedAO= T EigKep= 1.23D-06 NBF= 1066 NBsUse= 1059 1.00D-06 EigRej= 7.37D-07 NBFU= 1059 ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+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 = 0.02073 SCF Done: E(RAPFD) = -1794.65919652 A.U. after 16 cycles NFock= 16 Conv=0.22D-08 -V/T= 2.0035 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 GSVD: LWork= -1505 too small for GESVD, short by 6650 words or 6650 for optimal perf. Range of M.O.s used for correlation: 36 1059 NBasis= 1066 NAE= 113 NBE= 113 NFC= 35 NFV= 0 NROrb= 1024 NOA= 78 NOB= 78 NVA= 946 NVB= 946 **** Warning!!: The largest alpha MO coefficient is 0.13281474D+03 NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 46.8260, EpsInf= 2.0079) 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. 40 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Iteration 1 Dimension 40 NMult 0 NNew 40 CISAX will form 20 AO SS matrices at one time. New state 2 was old state 3 New state 3 was old state 2 New state 4 was old state 7 New state 5 was old state 4 New state 7 was old state 8 New state 8 was old state 9 New state 9 was old state 16 New state 10 was old state 20 Iteration 2 Dimension 60 NMult 40 NNew 20 New state 5 was old state 6 New state 6 was old state 5 Iteration 3 Dimension 80 NMult 60 NNew 20 Iteration 4 Dimension 100 NMult 80 NNew 20 Iteration 5 Dimension 120 NMult 100 NNew 20 Iteration 6 Dimension 134 NMult 120 NNew 14 Iteration 7 Dimension 138 NMult 134 NNew 4 Iteration 8 Dimension 140 NMult 138 NNew 2 Iteration 9 Dimension 142 NMult 140 NNew 2 *********************************************************************** Excited states from singles matrix: *********************************************************************** Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 -2.3630 -0.6701 1.1914 7.4519 0.7405 2 -0.5529 0.0292 -0.2859 0.3882 0.0435 3 0.7560 0.1510 -0.1445 0.6153 0.0724 4 0.4510 0.0051 0.1438 0.2241 0.0270 5 0.6489 0.0598 -0.0211 0.4250 0.0517 6 -0.6194 -0.1576 0.2429 0.4675 0.0591 7 -0.3246 0.0450 -0.2540 0.1719 0.0220 8 0.4100 0.3485 -0.7730 0.8870 0.1153 9 -0.5099 0.0450 -0.0354 0.2633 0.0348 10 0.8859 -0.0698 0.4593 1.0006 0.1331 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.3520 0.0997 -0.1778 0.1655 0.7402 2 0.0925 -0.0050 0.0484 0.0109 0.0434 3 -0.1333 -0.0268 0.0253 0.0191 0.0723 4 -0.0815 -0.0011 -0.0269 0.0074 0.0272 5 -0.1186 -0.0104 0.0035 0.0142 0.0519 6 0.1177 0.0301 -0.0461 0.0169 0.0593 7 0.0626 -0.0087 0.0501 0.0065 0.0226 8 -0.0804 -0.0680 0.1511 0.0339 0.1160 9 0.1007 -0.0081 0.0063 0.0103 0.0345 10 -0.1768 0.0131 -0.0925 0.0400 0.1336 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.1148 1.6473 1.1781 2 -0.1846 0.4318 0.3162 3 0.1115 -0.5253 -0.4638 4 0.2592 -0.7021 -0.4244 5 -0.0646 -0.5292 -0.3838 6 -0.0811 0.7246 0.4907 7 -0.0398 0.1601 0.0805 8 0.0839 -2.0052 -0.8348 9 -0.0082 -0.0385 0.1874 10 0.2679 0.9032 0.0366 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 5.2947 -0.2868 -0.5236 0.6121 -1.2528 0.2800 2 0.4171 -0.0416 0.2114 -0.0578 0.0731 -0.1526 3 -1.3049 0.0860 -0.0338 -0.1673 0.4291 0.0061 4 0.8130 0.0658 -0.4938 -0.0660 0.5518 0.2694 5 -0.6634 0.0365 -0.1785 -0.1080 0.4137 0.1747 6 1.4384 -0.0960 0.0410 0.2528 -0.5206 0.0014 7 -0.2215 0.0585 -0.1298 0.0147 -0.4147 -0.0362 8 -0.9590 0.1294 0.0131 -0.4920 1.4303 -0.0952 9 1.3501 -0.0511 0.0712 0.0930 0.2493 -0.0114 10 -1.0893 -0.0361 -0.1520 0.1922 -0.4143 0.1088 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 -69.2794 90.9460 -44.6844 -7.6726 90.34 2 22.5361 -27.5821 -11.5152 -5.5204 93.81 3 19.2380 -46.4860 -22.9897 -16.7459 97.34 4 28.4762 -65.5498 1.9561 -11.7058 96.97 5 15.6320 -27.2333 57.3742 15.2576 81.33 6 5.9805 -37.9031 -6.6760 -12.8662 95.20 7 -0.4617 -2.7019 3.6823 0.1729 89.46 8 60.0388 -92.3219 44.7766 4.1645 89.51 9 7.3517 -2.4534 -2.5010 0.7991 88.02 10 -6.9765 -92.5386 -38.5044 -46.0065 101.92 1/2[<0|r|b>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) 1 191.7814 780.5659 -992.5053 -6.7193 2 -72.1639 -8.9223 63.9233 -5.7209 3 -59.6251 56.1021 -47.3820 -16.9683 4 -82.6509 2.5206 43.1397 -12.3302 5 29.6201 22.3876 -5.7325 15.4251 6 -35.5358 80.7326 -84.2676 -13.0236 7 -9.1327 -5.1016 14.4547 0.0735 8 -24.3366 494.1156 -456.3443 4.4782 9 -2.9673 1.2273 4.6880 0.9827 10 -167.8476 44.5652 -11.9028 -45.0617 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.8319 -0.0668 -0.2118 1.1105 0.7403 2 -0.0512 -0.0001 -0.0138 0.0651 0.0434 3 -0.1008 -0.0040 -0.0037 0.1085 0.0723 4 -0.0368 -0.0000 -0.0039 0.0406 0.0271 5 -0.0770 -0.0006 -0.0001 0.0777 0.0518 6 -0.0729 -0.0047 -0.0112 0.0888 0.0592 7 -0.0203 -0.0004 -0.0127 0.0334 0.0223 8 -0.0330 -0.0237 -0.1168 0.1735 0.1156 9 -0.0514 -0.0004 -0.0002 0.0520 0.0346 10 -0.1566 -0.0009 -0.0425 0.2000 0.1334 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 4.0558 eV 305.70 nm f=0.7405 =0.000 113 -> 114 0.70020 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-DFT) = -1794.51015017 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. Excited State 2: Singlet-?Sym 4.5733 eV 271.11 nm f=0.0435 =0.000 110 -> 114 0.37476 113 -> 115 0.54707 113 -> 117 0.17705 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 4.8019 eV 258.20 nm f=0.0724 =0.000 108 -> 114 -0.12922 109 -> 114 -0.13326 112 -> 114 0.66376 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 4.9110 eV 252.46 nm f=0.0270 =0.000 107 -> 114 0.14249 109 -> 114 -0.17333 110 -> 114 0.39086 112 -> 114 -0.12735 113 -> 115 -0.36139 113 -> 117 0.30660 113 -> 118 0.13009 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 4.9612 eV 249.91 nm f=0.0517 =0.000 106 -> 114 0.13320 108 -> 114 0.34521 109 -> 114 0.49092 112 -> 114 0.16477 113 -> 115 -0.16743 113 -> 117 0.14524 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 5.1613 eV 240.22 nm f=0.0591 =0.000 107 -> 114 0.12259 108 -> 114 0.12380 111 -> 114 0.66208 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 5.2229 eV 237.39 nm f=0.0220 =0.000 111 -> 115 0.10419 111 -> 117 -0.14315 111 -> 118 0.20651 112 -> 116 0.38004 113 -> 116 0.48218 113 -> 117 0.12845 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 5.3044 eV 233.74 nm f=0.1153 =0.000 107 -> 114 -0.29710 109 -> 114 0.19494 110 -> 114 0.36256 111 -> 114 0.18115 113 -> 115 -0.12375 113 -> 116 0.16726 113 -> 117 -0.34276 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 5.3905 eV 230.01 nm f=0.0348 =0.000 107 -> 114 0.21460 108 -> 114 0.15102 109 -> 114 -0.11519 111 -> 117 0.11805 111 -> 118 -0.16022 112 -> 116 -0.33516 113 -> 116 0.40914 113 -> 118 0.16788 113 -> 120 -0.11560 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 5.4295 eV 228.35 nm f=0.1331 =0.000 107 -> 114 -0.13691 108 -> 114 -0.30381 108 -> 115 0.11595 109 -> 114 0.24018 109 -> 115 0.11724 110 -> 114 -0.12743 112 -> 115 -0.13561 112 -> 116 -0.18191 113 -> 116 0.20136 113 -> 117 0.33006 113 -> 120 0.18582 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.99123 -24.76286 -24.75726 -19.17792 -14.45880 Alpha occ. eigenvalues -- -14.39668 -14.36389 -14.36335 -14.36154 -10.30857 Alpha occ. eigenvalues -- -10.30500 -10.29376 -10.27905 -10.27841 -10.26124 Alpha occ. eigenvalues -- -10.25830 -10.25541 -10.25444 -10.25330 -10.24293 Alpha occ. eigenvalues -- -10.24052 -10.23373 -10.23183 -10.23114 -10.23072 Alpha occ. eigenvalues -- -10.22519 -10.22442 -10.22376 -10.21990 -10.21874 Alpha occ. eigenvalues -- -10.19112 -8.02444 -5.97017 -5.96660 -5.96420 Alpha occ. eigenvalues -- -1.27275 -1.26892 -1.12770 -1.06756 -1.00353 Alpha occ. eigenvalues -- -0.94601 -0.94273 -0.90700 -0.90555 -0.88269 Alpha occ. eigenvalues -- -0.85165 -0.83081 -0.82436 -0.79758 -0.79044 Alpha occ. eigenvalues -- -0.78964 -0.76973 -0.75166 -0.69666 -0.68100 Alpha occ. eigenvalues -- -0.66445 -0.66253 -0.66143 -0.64964 -0.62929 Alpha occ. eigenvalues -- -0.62323 -0.60926 -0.59480 -0.58103 -0.56890 Alpha occ. eigenvalues -- -0.56420 -0.55874 -0.54583 -0.53781 -0.52109 Alpha occ. eigenvalues -- -0.51925 -0.50911 -0.50043 -0.49624 -0.49536 Alpha occ. eigenvalues -- -0.48464 -0.47718 -0.46978 -0.46811 -0.45928 Alpha occ. eigenvalues -- -0.45716 -0.45436 -0.45180 -0.44896 -0.44259 Alpha occ. eigenvalues -- -0.43250 -0.42339 -0.42075 -0.41417 -0.41031 Alpha occ. eigenvalues -- -0.39778 -0.39666 -0.38976 -0.38654 -0.38213 Alpha occ. eigenvalues -- -0.38182 -0.38006 -0.37551 -0.37248 -0.36462 Alpha occ. eigenvalues -- -0.35639 -0.34786 -0.32462 -0.31591 -0.31340 Alpha occ. eigenvalues -- -0.31065 -0.30033 -0.29467 -0.29088 -0.28857 Alpha occ. eigenvalues -- -0.28138 -0.26888 -0.24469 Alpha virt. eigenvalues -- -0.07694 -0.04332 -0.03228 -0.02809 -0.02040 Alpha virt. eigenvalues -- -0.01691 -0.00390 -0.00102 0.00756 0.01113 Alpha virt. eigenvalues -- 0.01488 0.01558 0.01647 0.01900 0.02138 Alpha virt. eigenvalues -- 0.02448 0.03035 0.03237 0.03345 0.03554 Alpha virt. eigenvalues -- 0.03965 0.04078 0.04762 0.05248 0.05265 Alpha virt. eigenvalues -- 0.05647 0.05853 0.06021 0.06291 0.06863 Alpha virt. eigenvalues -- 0.07144 0.07354 0.07559 0.08032 0.08144 Alpha virt. eigenvalues -- 0.08295 0.08610 0.09010 0.09239 0.09790 Alpha virt. eigenvalues -- 0.09916 0.10131 0.10197 0.10732 0.11009 Alpha virt. eigenvalues -- 0.11165 0.11432 0.11564 0.11874 0.11976 Alpha virt. eigenvalues -- 0.12155 0.12335 0.12572 0.12803 0.12830 Alpha virt. eigenvalues -- 0.13003 0.13126 0.13288 0.13462 0.13674 Alpha virt. eigenvalues -- 0.13769 0.13918 0.14095 0.14208 0.14623 Alpha virt. eigenvalues -- 0.14735 0.14806 0.15057 0.15200 0.15413 Alpha virt. eigenvalues -- 0.15686 0.15934 0.16097 0.16492 0.16737 Alpha virt. eigenvalues -- 0.16798 0.16989 0.17025 0.17456 0.17592 Alpha virt. eigenvalues -- 0.17677 0.18034 0.18259 0.18418 0.18607 Alpha virt. eigenvalues -- 0.18704 0.19053 0.19266 0.19403 0.19623 Alpha virt. eigenvalues -- 0.19874 0.20105 0.20222 0.20577 0.20738 Alpha virt. eigenvalues -- 0.21054 0.21161 0.21466 0.21814 0.21919 Alpha virt. eigenvalues -- 0.21958 0.22369 0.22731 0.22957 0.23351 Alpha virt. eigenvalues -- 0.23547 0.23726 0.23923 0.24244 0.24362 Alpha virt. eigenvalues -- 0.24492 0.24778 0.24877 0.25164 0.25262 Alpha virt. eigenvalues -- 0.25588 0.25823 0.25905 0.26364 0.26478 Alpha virt. eigenvalues -- 0.26681 0.26826 0.26963 0.27244 0.27487 Alpha virt. eigenvalues -- 0.27635 0.27745 0.28037 0.28200 0.28360 Alpha virt. eigenvalues -- 0.28613 0.28874 0.29037 0.29195 0.29267 Alpha virt. eigenvalues -- 0.29734 0.29881 0.30062 0.30363 0.30695 Alpha virt. eigenvalues -- 0.30836 0.30998 0.31165 0.31565 0.31881 Alpha virt. eigenvalues -- 0.32027 0.32130 0.32825 0.32949 0.33387 Alpha virt. eigenvalues -- 0.33492 0.33694 0.34328 0.34617 0.34942 Alpha virt. eigenvalues -- 0.35079 0.35420 0.35640 0.35885 0.36259 Alpha virt. eigenvalues -- 0.36291 0.36668 0.36714 0.37413 0.37524 Alpha virt. eigenvalues -- 0.37923 0.38250 0.38579 0.38712 0.39142 Alpha virt. eigenvalues -- 0.39528 0.39747 0.39936 0.40005 0.40357 Alpha virt. eigenvalues -- 0.40557 0.41171 0.41323 0.41712 0.41862 Alpha virt. eigenvalues -- 0.41961 0.42575 0.42608 0.43066 0.43479 Alpha virt. eigenvalues -- 0.43848 0.44112 0.44572 0.44725 0.44856 Alpha virt. eigenvalues -- 0.45397 0.45775 0.46260 0.46474 0.46582 Alpha virt. eigenvalues -- 0.46895 0.46958 0.47202 0.48097 0.48307 Alpha virt. eigenvalues -- 0.48446 0.48737 0.49222 0.49322 0.49636 Alpha virt. eigenvalues -- 0.50315 0.50486 0.50857 0.51070 0.51601 Alpha virt. eigenvalues -- 0.52314 0.52384 0.52767 0.53246 0.53661 Alpha virt. eigenvalues -- 0.54209 0.54279 0.54662 0.55103 0.55312 Alpha virt. eigenvalues -- 0.55871 0.56033 0.56170 0.56571 0.57197 Alpha virt. eigenvalues -- 0.57347 0.57668 0.57840 0.58592 0.58993 Alpha virt. eigenvalues -- 0.59225 0.59347 0.59611 0.60099 0.60279 Alpha virt. eigenvalues -- 0.60463 0.60869 0.61404 0.61714 0.61869 Alpha virt. eigenvalues -- 0.62143 0.62707 0.62952 0.63078 0.63314 Alpha virt. eigenvalues -- 0.63954 0.64190 0.64411 0.64652 0.64967 Alpha virt. eigenvalues -- 0.65549 0.65829 0.66300 0.66430 0.66773 Alpha virt. eigenvalues -- 0.66952 0.67939 0.68180 0.68429 0.68462 Alpha virt. eigenvalues -- 0.68933 0.69157 0.69654 0.69837 0.70166 Alpha virt. eigenvalues -- 0.70520 0.70625 0.70891 0.71606 0.71913 Alpha virt. eigenvalues -- 0.72265 0.72304 0.72750 0.72961 0.73524 Alpha virt. eigenvalues -- 0.73914 0.74180 0.74404 0.74637 0.75150 Alpha virt. eigenvalues -- 0.75461 0.75564 0.76077 0.76414 0.76707 Alpha virt. eigenvalues -- 0.76881 0.77125 0.77301 0.77684 0.77859 Alpha virt. eigenvalues -- 0.78374 0.78512 0.78855 0.79384 0.79588 Alpha virt. eigenvalues -- 0.80067 0.80338 0.80881 0.81567 0.81757 Alpha virt. eigenvalues -- 0.81893 0.82103 0.82792 0.83073 0.83268 Alpha virt. eigenvalues -- 0.83720 0.83950 0.84158 0.84665 0.84979 Alpha virt. eigenvalues -- 0.85334 0.85768 0.85978 0.86599 0.86832 Alpha virt. eigenvalues -- 0.86994 0.87639 0.87961 0.88215 0.88590 Alpha virt. eigenvalues -- 0.89064 0.89168 0.89476 0.89806 0.90004 Alpha virt. eigenvalues -- 0.90188 0.90666 0.90853 0.91242 0.91479 Alpha virt. eigenvalues -- 0.91737 0.91923 0.92394 0.92692 0.92833 Alpha virt. eigenvalues -- 0.93636 0.93905 0.94203 0.94246 0.94695 Alpha virt. eigenvalues -- 0.95311 0.95459 0.96183 0.96201 0.96496 Alpha virt. eigenvalues -- 0.96664 0.97392 0.97756 0.97964 0.98194 Alpha virt. eigenvalues -- 0.98584 0.99045 0.99290 0.99727 1.00527 Alpha virt. eigenvalues -- 1.01136 1.01419 1.01712 1.02188 1.02481 Alpha virt. eigenvalues -- 1.02809 1.03426 1.03633 1.04239 1.04700 Alpha virt. eigenvalues -- 1.05085 1.05649 1.05833 1.06150 1.06743 Alpha virt. eigenvalues -- 1.07280 1.07531 1.08300 1.08481 1.09087 Alpha virt. eigenvalues -- 1.09806 1.10010 1.10583 1.11127 1.11479 Alpha virt. eigenvalues -- 1.11998 1.12354 1.12566 1.12978 1.13687 Alpha virt. eigenvalues -- 1.14074 1.14603 1.15181 1.15601 1.16033 Alpha virt. eigenvalues -- 1.16782 1.17436 1.18480 1.18843 1.19202 Alpha virt. eigenvalues -- 1.19559 1.20440 1.20614 1.20980 1.21384 Alpha virt. eigenvalues -- 1.21748 1.22088 1.22454 1.23092 1.23333 Alpha virt. eigenvalues -- 1.23976 1.24724 1.24904 1.25335 1.26144 Alpha virt. eigenvalues -- 1.26719 1.27557 1.28098 1.28323 1.28947 Alpha virt. eigenvalues -- 1.29150 1.29643 1.30135 1.30524 1.31598 Alpha virt. eigenvalues -- 1.31725 1.32327 1.32486 1.33395 1.33756 Alpha virt. eigenvalues -- 1.34474 1.34629 1.35486 1.36045 1.36537 Alpha virt. eigenvalues -- 1.37036 1.37671 1.38337 1.38880 1.39781 Alpha virt. eigenvalues -- 1.40703 1.41737 1.42070 1.42789 1.43105 Alpha virt. eigenvalues -- 1.43620 1.43755 1.44053 1.44336 1.44778 Alpha virt. eigenvalues -- 1.45083 1.45540 1.45619 1.46715 1.47242 Alpha virt. eigenvalues -- 1.47706 1.48185 1.48963 1.49976 1.50753 Alpha virt. eigenvalues -- 1.51245 1.51889 1.52688 1.53322 1.53659 Alpha virt. eigenvalues -- 1.54079 1.55055 1.55559 1.56054 1.56597 Alpha virt. eigenvalues -- 1.56879 1.58226 1.58972 1.59367 1.60745 Alpha virt. eigenvalues -- 1.61261 1.62016 1.62253 1.62830 1.64371 Alpha virt. eigenvalues -- 1.64675 1.65302 1.65967 1.66819 1.67418 Alpha virt. eigenvalues -- 1.68512 1.68786 1.69853 1.71313 1.71488 Alpha virt. eigenvalues -- 1.72911 1.73610 1.73971 1.74697 1.75056 Alpha virt. eigenvalues -- 1.76163 1.76963 1.77381 1.78112 1.79560 Alpha virt. eigenvalues -- 1.79783 1.80123 1.81013 1.81443 1.82020 Alpha virt. eigenvalues -- 1.84230 1.84530 1.85232 1.86577 1.87542 Alpha virt. eigenvalues -- 1.88162 1.89558 1.89978 1.90403 1.91862 Alpha virt. eigenvalues -- 1.92166 1.92986 1.93363 1.94281 1.96045 Alpha virt. eigenvalues -- 1.96277 1.96922 1.97913 1.98524 1.98972 Alpha virt. eigenvalues -- 1.99703 2.01197 2.01486 2.02077 2.03433 Alpha virt. eigenvalues -- 2.04307 2.04585 2.04906 2.05563 2.07752 Alpha virt. eigenvalues -- 2.08234 2.09135 2.09895 2.10513 2.11096 Alpha virt. eigenvalues -- 2.12296 2.13250 2.13537 2.15565 2.16854 Alpha virt. eigenvalues -- 2.17703 2.17938 2.19639 2.20011 2.21015 Alpha virt. eigenvalues -- 2.23521 2.24389 2.25094 2.26058 2.27904 Alpha virt. eigenvalues -- 2.28378 2.29494 2.30551 2.30871 2.31598 Alpha virt. eigenvalues -- 2.33159 2.34776 2.35324 2.36162 2.37017 Alpha virt. eigenvalues -- 2.38414 2.39633 2.40332 2.41934 2.42726 Alpha virt. eigenvalues -- 2.43548 2.45522 2.46693 2.47470 2.47994 Alpha virt. eigenvalues -- 2.48615 2.49824 2.51014 2.51531 2.53461 Alpha virt. eigenvalues -- 2.53996 2.54773 2.56433 2.57261 2.57638 Alpha virt. eigenvalues -- 2.58132 2.58920 2.60449 2.62754 2.63859 Alpha virt. eigenvalues -- 2.64563 2.66018 2.67448 2.67700 2.68586 Alpha virt. eigenvalues -- 2.70867 2.72178 2.72926 2.76676 2.76884 Alpha virt. eigenvalues -- 2.79724 2.80305 2.80953 2.82505 2.83888 Alpha virt. eigenvalues -- 2.85078 2.85390 2.88547 2.88827 2.89639 Alpha virt. eigenvalues -- 2.90922 2.91103 2.91707 2.91985 2.92349 Alpha virt. eigenvalues -- 2.92557 2.95069 2.95396 2.96175 2.96472 Alpha virt. eigenvalues -- 2.97388 2.97852 2.99590 3.00249 3.01457 Alpha virt. eigenvalues -- 3.01946 3.03706 3.03900 3.04701 3.06073 Alpha virt. eigenvalues -- 3.07783 3.09213 3.10772 3.11460 3.12071 Alpha virt. eigenvalues -- 3.13916 3.14229 3.15062 3.15491 3.16209 Alpha virt. eigenvalues -- 3.16381 3.17503 3.18227 3.19389 3.20146 Alpha virt. eigenvalues -- 3.20751 3.21579 3.23200 3.24093 3.24517 Alpha virt. eigenvalues -- 3.24929 3.26270 3.27223 3.27394 3.28242 Alpha virt. eigenvalues -- 3.29629 3.30249 3.32440 3.32983 3.33139 Alpha virt. eigenvalues -- 3.34180 3.34589 3.35653 3.36136 3.36364 Alpha virt. eigenvalues -- 3.37278 3.38051 3.39092 3.39378 3.40202 Alpha virt. eigenvalues -- 3.40951 3.41055 3.41933 3.42375 3.42731 Alpha virt. eigenvalues -- 3.43234 3.44346 3.44442 3.45319 3.46042 Alpha virt. eigenvalues -- 3.46316 3.46749 3.46894 3.47532 3.47785 Alpha virt. eigenvalues -- 3.49285 3.49550 3.50370 3.50710 3.50918 Alpha virt. eigenvalues -- 3.51347 3.51561 3.52543 3.53283 3.54433 Alpha virt. eigenvalues -- 3.55304 3.55688 3.56890 3.57658 3.58099 Alpha virt. eigenvalues -- 3.58764 3.59314 3.60174 3.60716 3.60988 Alpha virt. eigenvalues -- 3.61062 3.61699 3.62023 3.62736 3.63621 Alpha virt. eigenvalues -- 3.64201 3.64744 3.65699 3.66209 3.66486 Alpha virt. eigenvalues -- 3.66907 3.67952 3.68102 3.68710 3.69051 Alpha virt. eigenvalues -- 3.69255 3.70092 3.70588 3.71179 3.72109 Alpha virt. eigenvalues -- 3.72451 3.73146 3.74060 3.74666 3.75265 Alpha virt. eigenvalues -- 3.76305 3.76797 3.77134 3.77996 3.78380 Alpha virt. eigenvalues -- 3.79123 3.79615 3.79904 3.81556 3.82472 Alpha virt. eigenvalues -- 3.84155 3.84598 3.85370 3.85655 3.86298 Alpha virt. eigenvalues -- 3.86481 3.87826 3.88266 3.89192 3.89798 Alpha virt. eigenvalues -- 3.90897 3.91472 3.92663 3.93306 3.94121 Alpha virt. eigenvalues -- 3.95715 3.96991 3.98470 3.99772 4.00609 Alpha virt. eigenvalues -- 4.01339 4.01755 4.02357 4.03526 4.05877 Alpha virt. eigenvalues -- 4.06290 4.07138 4.08456 4.08695 4.08865 Alpha virt. eigenvalues -- 4.09381 4.10844 4.11478 4.12746 4.14280 Alpha virt. eigenvalues -- 4.15183 4.15263 4.17037 4.18186 4.18872 Alpha virt. eigenvalues -- 4.20363 4.22047 4.22489 4.23932 4.25847 Alpha virt. eigenvalues -- 4.27190 4.27478 4.28610 4.32736 4.33268 Alpha virt. eigenvalues -- 4.40998 4.41293 4.42703 4.44803 4.53170 Alpha virt. eigenvalues -- 4.54441 4.54936 4.57833 4.58465 4.58846 Alpha virt. eigenvalues -- 4.66736 4.69496 4.71161 4.77307 4.80796 Alpha virt. eigenvalues -- 4.82376 4.83208 4.84361 4.85612 4.88153 Alpha virt. eigenvalues -- 4.88833 4.97485 5.03171 5.04201 5.04985 Alpha virt. eigenvalues -- 5.06357 5.09253 5.09719 5.10783 5.12626 Alpha virt. eigenvalues -- 5.13479 5.16297 5.16749 5.19627 5.21124 Alpha virt. eigenvalues -- 5.24522 5.27349 5.28447 5.30785 5.32461 Alpha virt. eigenvalues -- 5.34478 5.37900 5.42120 5.43208 5.47921 Alpha virt. eigenvalues -- 5.56124 5.56832 5.60800 5.67905 5.69781 Alpha virt. eigenvalues -- 5.76131 5.81174 5.95911 5.96635 6.37813 Alpha virt. eigenvalues -- 6.49268 6.52702 6.65395 6.78325 6.89265 Alpha virt. eigenvalues -- 7.02198 7.11806 7.21350 7.28413 7.51484 Alpha virt. eigenvalues -- 8.20854 8.27600 8.29135 8.30398 8.32429 Alpha virt. eigenvalues -- 8.32758 8.34492 8.36884 8.37152 8.40619 Alpha virt. eigenvalues -- 8.41679 8.44629 8.44931 8.45327 8.46088 Alpha virt. eigenvalues -- 8.50258 8.50784 8.52724 8.53283 8.53891 Alpha virt. eigenvalues -- 8.55443 8.55570 8.56080 8.56896 8.58251 Alpha virt. eigenvalues -- 8.58638 8.59140 8.61069 8.62022 8.62472 Alpha virt. eigenvalues -- 8.64507 8.67798 8.69229 8.71790 8.73660 Alpha virt. eigenvalues -- 8.74745 8.75849 8.77602 8.78518 8.79206 Alpha virt. eigenvalues -- 8.79496 8.80937 8.81468 8.82827 8.83630 Alpha virt. eigenvalues -- 8.85590 8.86709 8.91109 8.93060 8.96955 Alpha virt. eigenvalues -- 8.98140 8.99990 9.09368 9.19023 9.20142 Alpha virt. eigenvalues -- 9.22615 9.27980 9.28933 9.53700 9.58654 Alpha virt. eigenvalues -- 9.78066 9.81069 17.42283 17.83358 17.92455 Alpha virt. eigenvalues -- 23.78606 23.81896 23.94933 24.01952 24.06198 Alpha virt. eigenvalues -- 24.08348 24.09917 24.10457 24.11753 24.13397 Alpha virt. eigenvalues -- 24.14637 24.15434 24.16593 24.19360 24.23208 Alpha virt. eigenvalues -- 24.24772 24.24802 24.27098 24.27562 24.32430 Alpha virt. eigenvalues -- 24.32601 24.36796 35.69419 35.71765 35.82016 Alpha virt. eigenvalues -- 35.85446 35.95195 50.26230 66.95560 67.01515 Alpha virt. eigenvalues -- 189.55814 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 19.570902 -0.005542 0.000021 -0.009123 -0.073776 -0.151131 2 F -0.005542 9.231340 -0.001157 -0.001874 -0.022387 0.000170 3 F 0.000021 -0.001157 9.361908 0.000031 0.000310 -0.000002 4 O -0.009123 -0.001874 0.000031 8.480808 0.029953 0.011832 5 N -0.073776 -0.022387 0.000310 0.029953 7.041288 -0.003183 6 N -0.151131 0.000170 -0.000002 0.011832 -0.003183 7.206503 7 N -0.012426 -0.002983 0.000007 0.036194 0.026585 -0.001384 8 N -0.000603 0.001868 0.000239 -0.003388 0.064144 -0.000455 9 N 0.000059 0.000000 0.000000 -0.000000 -0.000000 0.000024 10 C -0.579904 -0.115726 -0.000582 0.248619 -0.266988 -0.158406 11 C 0.489246 -0.104144 0.001022 -0.200679 -0.097123 -0.283660 12 C 0.956029 0.150679 0.002291 -0.023084 -0.964510 0.009682 13 C -0.186819 -0.038843 0.013985 -0.130064 -0.064425 0.014394 14 C -0.131420 0.013447 -0.000748 0.066568 -0.045075 0.043218 15 C -2.246379 0.025650 0.000085 -0.002638 -0.081093 0.145853 16 C -0.161073 0.261542 -0.028136 0.048620 0.271864 0.029941 17 C -0.052074 -0.023029 -0.081579 -0.093609 0.346254 0.018712 18 C 2.837709 0.002488 -0.000002 -0.067134 -0.017764 0.078112 19 C -0.038341 -0.045244 -0.144950 0.028859 0.153354 0.006848 20 C 0.016516 -0.002731 -0.140384 0.064848 -0.026672 0.000851 21 C 0.009044 -0.036449 -0.003779 -0.043519 0.129530 0.008018 22 C -3.340289 -0.003674 -0.000001 0.028760 0.010799 0.176345 23 C -0.014642 0.031641 0.370775 0.016534 0.062697 -0.000043 24 C 0.345636 0.000134 0.000000 -0.026207 0.000278 -0.256220 25 C -0.001933 -0.000346 0.000164 0.033647 -0.123621 0.000970 26 C -0.313666 -0.000000 -0.000000 -0.001895 -0.000340 -0.036928 27 C 0.311850 0.000022 -0.000000 0.008767 0.004502 0.175294 28 C 0.017992 0.000001 0.000000 -0.000853 0.000012 -0.018820 29 C -0.003541 -0.000003 -0.000000 0.009935 0.002043 0.088060 30 C -0.053828 0.000000 -0.000000 0.001015 0.000363 0.022888 31 C -0.014252 -0.000000 -0.000000 0.000170 0.000033 0.000313 32 H -0.220735 0.028912 -0.000061 -0.009645 -0.028833 0.022385 33 H -0.083681 0.003218 -0.000032 0.013419 0.041141 -0.036060 34 H -0.074801 -0.045270 -0.000174 0.021558 0.104670 0.007968 35 H 0.015251 -0.000611 0.000050 -0.019260 -0.002901 -0.024026 36 H -0.021560 0.000921 -0.000966 0.011973 0.012881 0.007260 37 H -0.005866 -0.000777 -0.000006 0.004037 -0.002243 0.014629 38 H 0.004751 -0.000599 0.000107 0.059032 -0.019595 -0.010054 39 H -0.002856 -0.000958 -0.004826 0.031789 0.005026 0.004756 40 H 0.001615 -0.020773 -0.016268 -0.000087 -0.002684 -0.000007 41 H 0.000292 0.000580 -0.014634 -0.000955 -0.005006 -0.000038 42 H 0.001193 0.007227 -0.000111 -0.001599 -0.069572 0.000444 43 H -0.224975 -0.000095 0.000000 -0.000208 -0.000356 0.013171 44 H -0.000101 -0.000136 -0.000053 0.001020 0.039186 -0.000012 45 H 0.024000 0.000002 -0.000000 0.000260 -0.000102 0.003367 46 H -0.008922 0.000007 0.000000 0.007325 -0.001087 0.027366 47 H -0.000109 -0.000000 0.000000 -0.000012 0.000003 -0.000001 48 H 0.001538 -0.000000 0.000000 -0.000201 -0.000012 -0.000740 7 8 9 10 11 12 1 S -0.012426 -0.000603 0.000059 -0.579904 0.489246 0.956029 2 F -0.002983 0.001868 0.000000 -0.115726 -0.104144 0.150679 3 F 0.000007 0.000239 0.000000 -0.000582 0.001022 0.002291 4 O 0.036194 -0.003388 -0.000000 0.248619 -0.200679 -0.023084 5 N 0.026585 0.064144 -0.000000 -0.266988 -0.097123 -0.964510 6 N -0.001384 -0.000455 0.000024 -0.158406 -0.283660 0.009682 7 N 7.340090 -0.025034 -0.000000 -0.100267 -0.188010 -0.640887 8 N -0.025034 6.985810 0.000000 0.005182 -0.007739 0.088094 9 N -0.000000 0.000000 7.057400 -0.000013 0.000030 0.000001 10 C -0.100267 0.005182 -0.000013 15.910466 -1.612099 -3.436834 11 C -0.188010 -0.007739 0.000030 -1.612099 9.480575 0.753495 12 C -0.640887 0.088094 0.000001 -3.436834 0.753495 17.198083 13 C 0.301343 0.005534 -0.000002 2.848260 -1.607486 -2.347615 14 C -0.019889 -0.000226 0.000000 0.027249 -0.523795 -0.149405 15 C -0.059015 0.000928 0.000023 -2.230241 1.058315 0.477554 16 C 0.125830 0.028651 -0.000000 -0.439538 -0.894200 -1.055879 17 C 0.244632 0.005216 0.000000 -1.647575 -0.219277 -2.384179 18 C -0.030833 -0.001473 -0.002261 -1.021914 0.317130 0.391527 19 C -0.027900 -0.016609 0.000000 -1.355733 0.125248 -0.555576 20 C -0.004385 -0.001427 0.000000 -0.238191 0.363240 0.374781 21 C 0.011131 0.075511 -0.000000 0.028235 -0.054650 -1.001751 22 C 0.014958 0.000446 -0.000066 0.613358 -0.616532 -0.513095 23 C 0.067763 0.002986 -0.000000 -0.655662 -0.236062 -0.474000 24 C -0.007804 -0.000051 0.040034 -0.153865 0.065183 0.021411 25 C 0.350170 0.274303 -0.000000 0.040104 0.019921 -0.125926 26 C -0.000937 -0.000011 -0.003134 -0.059850 -0.082343 0.012144 27 C 0.004080 -0.000119 -0.007608 0.061643 -0.017653 -0.010207 28 C -0.000337 0.000000 -0.037310 -0.017492 -0.005525 0.005761 29 C 0.003591 -0.000008 -0.014344 0.113029 -0.023890 -0.055452 30 C 0.000456 -0.000002 0.644547 0.019721 -0.022240 -0.008081 31 C 0.000059 -0.000000 -0.338428 0.004880 -0.007890 -0.001796 32 H 0.001573 0.001812 0.000000 -0.552554 0.338046 0.167009 33 H 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-0.008922 -0.000109 0.001538 2 F -0.000095 -0.000136 0.000002 0.000007 -0.000000 -0.000000 3 F 0.000000 -0.000053 -0.000000 0.000000 0.000000 0.000000 4 O -0.000208 0.001020 0.000260 0.007325 -0.000012 -0.000201 5 N -0.000356 0.039186 -0.000102 -0.001087 0.000003 -0.000012 6 N 0.013171 -0.000012 0.003367 0.027366 -0.000001 -0.000740 7 N 0.000025 -0.071656 0.000020 -0.003173 -0.000002 0.000041 8 N 0.000006 -0.023055 -0.000001 -0.000086 0.000000 0.000002 9 N -0.000023 -0.000000 -0.000084 -0.000868 -0.003544 -0.002438 10 C 0.012182 0.017417 -0.006309 0.009888 0.000245 -0.001695 11 C -0.005583 0.002907 -0.003164 -0.009286 0.000264 0.000553 12 C -0.020683 -0.006703 0.006423 -0.008162 -0.000265 0.000883 13 C 0.007270 0.000215 -0.001234 0.005022 0.000047 -0.000355 14 C -0.005308 0.000408 -0.000019 0.001582 0.000020 0.000357 15 C 0.015087 0.000743 -0.022334 -0.081732 0.002894 0.009634 16 C 0.002695 0.000321 -0.000059 -0.000719 0.000002 -0.000013 17 C 0.000059 0.000712 -0.000152 -0.003404 0.000002 0.000012 18 C -0.234610 -0.000339 0.000176 -0.025606 0.001220 -0.000191 19 C 0.000143 0.004488 0.000017 -0.000090 -0.000000 0.000003 20 C -0.000060 -0.002109 -0.000008 -0.001329 0.000000 0.000037 21 C -0.000970 -0.035135 0.000089 -0.000863 -0.000003 0.000017 22 C 0.631368 0.000061 -0.049023 0.027890 0.007746 -0.004252 23 C 0.000055 -0.002335 -0.000003 -0.000171 0.000000 -0.000001 24 C -0.070587 0.000032 -0.079382 -0.235038 0.040082 0.056327 25 C 0.000113 0.426831 0.000007 0.000671 -0.000001 -0.000031 26 C 0.077989 -0.000031 0.402741 0.023340 -0.012158 -0.008069 27 C -0.025606 -0.000083 0.013855 0.410335 -0.003092 -0.015535 28 C -0.035928 0.000004 0.050813 -0.046249 0.371625 0.044891 29 C 0.011511 0.000089 -0.013779 0.214648 0.014469 0.340487 30 C 0.015309 0.000013 0.000213 0.022464 -0.044153 -0.033217 31 C 0.003328 0.000002 0.015888 0.047321 -0.058828 -0.078103 32 H 0.008302 -0.000132 -0.000050 -0.000879 -0.000008 -0.000010 33 H -0.004718 -0.003987 -0.000630 -0.003969 0.000048 0.000051 34 H 0.006090 0.003033 -0.000989 -0.000297 0.000040 0.000008 35 H -0.000052 -0.000058 -0.000131 -0.007118 0.000010 0.000370 36 H -0.000075 0.000001 -0.000034 -0.000231 0.000000 -0.000011 37 H -0.001062 0.000026 0.000627 0.002200 -0.000026 -0.000038 38 H -0.000288 -0.005693 0.000099 -0.009877 -0.000010 0.000456 39 H 0.000050 -0.000378 -0.000009 0.001374 0.000001 -0.000059 40 H -0.000004 0.000020 -0.000000 0.000004 0.000000 -0.000000 41 H 0.000002 0.000059 -0.000000 -0.000037 0.000000 0.000001 42 H -0.000109 0.000631 0.000014 -0.000027 -0.000000 0.000000 43 H 0.861642 0.000005 -0.040722 -0.000131 0.001854 -0.000439 44 H 0.000005 0.665208 -0.000000 0.000122 0.000000 -0.000006 45 H -0.040722 -0.000000 0.708739 -0.001133 -0.017482 0.001934 46 H -0.000131 0.000122 -0.001133 0.734281 0.001812 -0.022405 47 H 0.001854 0.000000 -0.017482 0.001812 0.639949 -0.000764 48 H -0.000439 -0.000006 0.001934 -0.022405 -0.000764 0.640502 Mulliken charges: 1 1 S -0.569278 2 F -0.286497 3 F -0.312546 4 O -0.629535 5 N 0.572435 6 N -0.158205 7 N -0.452299 8 N -0.455585 9 N -0.332002 10 C 0.437092 11 C 0.039407 12 C -0.418022 13 C 0.371244 14 C -0.405682 15 C 1.135755 16 C 0.192628 17 C 0.043165 18 C -0.060646 19 C -0.043828 20 C -0.340441 21 C 0.334449 22 C 0.438422 23 C -0.355339 24 C 1.061106 25 C 0.285192 26 C -0.287995 27 C -0.095246 28 C -0.447223 29 C -0.592205 30 C 1.054969 31 C -0.801649 32 H 0.057364 33 H 0.134336 34 H 0.084715 35 H 0.048204 36 H 0.023229 37 H 0.039608 38 H 0.492539 39 H 0.028061 40 H 0.059028 41 H 0.059859 42 H -0.012763 43 H 0.004335 44 H -0.011552 45 H 0.007549 46 H -0.064765 47 H 0.058127 48 H 0.070481 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.569278 2 F -0.286497 3 F -0.312546 4 O -0.136996 5 N 0.572435 6 N -0.158205 7 N -0.452299 8 N -0.455585 9 N -0.332002 10 C 0.437092 11 C 0.096771 12 C -0.198972 13 C 0.371244 14 C -0.294640 15 C 1.135755 16 C 0.192628 17 C 0.071226 18 C -0.060646 19 C 0.015200 20 C -0.280581 21 C 0.321686 22 C 0.442757 23 C -0.355339 24 C 1.061106 25 C 0.273640 26 C -0.280445 27 C -0.160011 28 C -0.389096 29 C -0.521724 30 C 1.054969 31 C -0.801649 Electronic spatial extent (au): = 17247.1756 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.4124 Y= -3.6173 Z= 6.0533 Tot= 8.8894 Quadrupole moment (field-independent basis, Debye-Ang): XX= -264.9853 YY= -193.2432 ZZ= -167.8482 XY= -4.5378 XZ= 28.3747 YZ= -6.4561 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2930 YY= 15.4490 ZZ= 40.8440 XY= -4.5378 XZ= 28.3747 YZ= -6.4561 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -632.7249 YYY= 8.4805 ZZZ= -29.4372 XYY= 10.4252 XXY= -156.5774 XXZ= 260.9794 XZZ= -34.8699 YZZ= 14.0185 YYZ= -32.7172 XYZ= 26.3452 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -26806.5621 YYYY= -2806.1631 ZZZZ= -2011.4221 XXXY= -627.1878 XXXZ= 1859.6749 YYYX= 430.3931 YYYZ= 70.9633 ZZZX= 105.6727 ZZZY= 155.6621 XXYY= -3958.6423 XXZZ= -3537.6012 YYZZ= -802.8116 XXYZ= 90.5599 YYXZ= 71.8014 ZZXY= -30.8352 N-N= 3.111081376706D+03 E-N=-1.042913129247D+04 KE= 1.788432413567D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RAPFD TD-FC\6-311++G(2d,3p)\C22H 17F2N5O1S1\JACOL\01-Jul-2023\0\\# APFD/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf=(cpcm, solvent=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,-0.906 462,-1.481394\O,0,-0.769918,0.276133,-1.203117\N,0,-2.139457,1.986225, 0.764321\N,0,1.556497,-1.068164,0.257567\N,0,-1.855723,2.696816,-0.348 933\N,0,-3.727025,3.486206,0.631614\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,-3.417752,-0.207616,-1.772131\C,0,2.656133,-0.96391 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3\\Version=ES64L-G16RevA.03\HF=-1794.6591965\RMSD=2.215e-09\PG=C01 [X( C22H17F2N5O1S1)]\\@ ADAM SMITH SAID, "THE REAL PRICE OF ANYTHING IS THE TOIL AND TROUBLE OF ACQUIRING IT." BUT IN ALL UNDERTAKINGS WITH NATURE WE SHOULD FIRST READ CAREFULLY THE SMALL PRINT IN THE CONTRACT. THIS MIGHT DISCLOSE THAT THE REAL PRICE IS TO BE PAID BY THOSE WHO INHERIT THE DEPLETION AND DESPOILATION THAT FOLLOWS. -- E. R. HARRISON IN "COSMOLOGY" (1980) Job cpu time: 1 days 8 hours 47 minutes 25.6 seconds. Elapsed time: 0 days 8 hours 12 minutes 20.6 seconds. File lengths (MBytes): RWF= 5038 Int= 0 D2E= 0 Chk= 387 Scr= 1 Normal termination of Gaussian 16 at Sat Jul 1 22:55:33 2023.