Entering Gaussian System, Link 0=g16 Input=Ravuconazole_Conformer3D_COMPOUND_CID_467825_APFD_opt_chloroform_UV.com Output=Ravuconazole_Conformer3D_COMPOUND_CID_467825_APFD_opt_chloroform_UV.log Initial command: /opt/g16/l1.exe "/tmp/Gau-22020.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= 22022. 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_chloroform_UV.chk ---------------------------------------------------------------------- # APFD/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf=(cpcm, solvent=chlo roform) ---------------------------------------------------------------------- 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=7,74=-44/1,2,3,8; 4//1; 5/5=2,38=5,53=7/2; 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 0.75562 -1.64817 2.62518 F -3.5597 -0.99242 1.76009 F -6.95736 -0.90008 -1.46584 O -0.77017 0.26399 -1.21383 N -2.12455 1.98515 0.75696 N 1.55276 -1.07401 0.25869 N -1.84497 2.69361 -0.35847 N -3.71205 3.48606 0.62894 N 8.60259 0.95315 -1.73608 C -1.49527 -0.22071 -0.10824 C -0.87546 -1.58915 0.29974 C -1.36859 0.79186 1.05804 C -2.9715 -0.41879 -0.46568 C -0.80295 -2.54105 -0.89548 C 0.48572 -1.41553 0.91182 C -3.93351 -0.78959 0.47421 C -3.4196 -0.22022 -1.77264 C 2.65107 -0.97053 1.08029 C -5.27501 -0.95751 0.17032 C -4.75553 -0.3783 -2.12977 C -3.24502 2.45967 1.32137 C 2.40582 -1.24461 2.40339 C -5.66342 -0.74445 -1.14594 C 3.9373 -0.57302 0.49545 C -2.82548 3.5823 -0.38908 C 5.13506 -0.65118 1.22238 C 3.9737 -0.09892 -0.82489 C 6.3364 -0.25835 0.65417 C 5.16995 0.29511 -1.40434 C 6.35905 0.21872 -0.66514 C 7.59566 0.62338 -1.25584 H -1.53679 -2.01376 1.06228 H -0.31602 1.05877 1.17859 H -1.74561 0.38461 1.99485 H -0.13003 -2.13915 -1.65428 H -1.79331 -2.67559 -1.33846 H -0.42878 -3.51776 -0.5778 H -0.97762 1.21532 -1.28838 H -2.68737 0.05991 -2.52182 H -5.98904 -1.24174 0.93455 H -5.0942 -0.22223 -3.14824 H -3.66918 2.03718 2.2212 H 3.08856 -1.22088 3.24134 H -2.89245 4.32522 -1.17166 H 5.13469 -1.03371 2.23818 H 3.04644 -0.04273 -1.38511 H 7.25982 -0.32299 1.22066 H 5.19191 0.66392 -2.42487 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755617 -1.648166 2.625176 2 9 0 -3.559696 -0.992424 1.760091 3 9 0 -6.957358 -0.900079 -1.465839 4 8 0 -0.770165 0.263991 -1.213835 5 7 0 -2.124554 1.985149 0.756960 6 7 0 1.552755 -1.074005 0.258686 7 7 0 -1.844972 2.693608 -0.358471 8 7 0 -3.712053 3.486064 0.628938 9 7 0 8.602593 0.953145 -1.736082 10 6 0 -1.495268 -0.220713 -0.108244 11 6 0 -0.875458 -1.589150 0.299737 12 6 0 -1.368585 0.791864 1.058040 13 6 0 -2.971496 -0.418794 -0.465681 14 6 0 -0.802951 -2.541048 -0.895483 15 6 0 0.485723 -1.415526 0.911823 16 6 0 -3.933510 -0.789586 0.474206 17 6 0 -3.419596 -0.220224 -1.772637 18 6 0 2.651072 -0.970530 1.080288 19 6 0 -5.275007 -0.957513 0.170315 20 6 0 -4.755526 -0.378304 -2.129775 21 6 0 -3.245024 2.459670 1.321368 22 6 0 2.405817 -1.244610 2.403390 23 6 0 -5.663422 -0.744454 -1.145942 24 6 0 3.937304 -0.573021 0.495448 25 6 0 -2.825484 3.582295 -0.389081 26 6 0 5.135061 -0.651180 1.222383 27 6 0 3.973699 -0.098915 -0.824889 28 6 0 6.336397 -0.258345 0.654171 29 6 0 5.169954 0.295111 -1.404338 30 6 0 6.359048 0.218724 -0.665141 31 6 0 7.595658 0.623383 -1.255841 32 1 0 -1.536793 -2.013755 1.062280 33 1 0 -0.316015 1.058769 1.178592 34 1 0 -1.745614 0.384610 1.994852 35 1 0 -0.130033 -2.139145 -1.654284 36 1 0 -1.793307 -2.675588 -1.338455 37 1 0 -0.428778 -3.517762 -0.577795 38 1 0 -0.977621 1.215319 -1.288383 39 1 0 -2.687368 0.059905 -2.521816 40 1 0 -5.989043 -1.241735 0.934548 41 1 0 -5.094196 -0.222234 -3.148238 42 1 0 -3.669177 2.037181 2.221195 43 1 0 3.088557 -1.220883 3.241340 44 1 0 -2.892448 4.325221 -1.171664 45 1 0 5.134692 -1.033710 2.238181 46 1 0 3.046435 -0.042728 -1.385106 47 1 0 7.259820 -0.322985 1.220662 48 1 0 5.191910 0.663923 -2.424872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.449752 0.000000 3 F 8.762763 4.686071 0.000000 4 O 4.552182 4.266649 6.300787 0.000000 5 N 4.998659 3.454250 6.051559 2.946318 0.000000 6 N 2.562297 5.328980 8.684829 3.058514 4.809293 7 N 5.875050 4.584257 6.346443 2.791039 1.350654 8 N 7.092627 4.621642 5.844514 4.736272 2.188444 9 N 9.346787 12.803505 15.672254 9.412559 11.061283 10 C 3.817812 2.889304 5.669130 1.408206 2.451613 11 C 2.841048 3.113495 6.370368 2.395019 3.813779 12 C 3.594704 2.911619 6.361369 2.407939 1.444322 13 C 4.995610 2.372571 4.137517 2.423177 2.826854 14 C 3.952393 4.129159 6.394905 2.823237 4.996365 15 C 1.750012 4.154996 7.830608 2.986043 4.289769 16 C 5.229889 1.354393 3.594390 3.737146 3.324369 17 C 6.229942 3.618852 3.615534 2.750674 3.597175 18 C 2.537443 6.247900 9.940304 4.300222 5.625583 19 C 6.547654 2.338995 2.347467 4.868423 4.350720 20 C 7.388830 4.115606 2.358204 4.139395 4.565212 21 C 5.880422 3.494059 5.730433 4.168116 1.341335 22 C 1.713244 6.005396 10.136996 5.044507 5.802270 23 C 7.499473 3.596134 1.341948 4.996552 4.857505 24 C 3.976784 7.614475 11.074623 5.077647 6.584736 25 C 7.019099 5.107452 6.190595 3.989448 2.087005 26 C 4.705458 8.718049 12.390120 6.453246 7.737497 27 C 4.965801 8.014519 10.979102 4.773597 6.635831 28 C 6.079603 9.984718 13.477024 7.366512 8.753943 29 C 6.284877 9.374334 12.186220 5.943254 7.793413 30 C 6.760910 10.282515 13.387289 7.150440 8.781465 31 C 8.185865 11.668273 14.634046 8.373644 10.019396 32 H 2.798472 2.371117 6.083928 3.310067 4.053383 33 H 3.250923 3.881623 7.411986 2.561568 2.075275 34 H 3.284150 2.289591 6.386633 3.355849 2.058567 35 H 4.397637 4.973481 6.941409 2.525634 5.177066 36 H 4.823171 3.943876 5.462241 3.115040 5.120836 37 H 3.893225 4.652493 7.089657 3.850032 5.910944 38 H 5.149719 4.564475 6.345365 0.976535 2.468101 39 H 6.423642 4.494784 4.502163 2.329835 3.843657 40 H 6.965188 2.577868 2.610789 5.841185 5.037717 41 H 8.341817 5.199959 2.600252 4.761888 5.379766 42 H 5.772676 3.066449 5.747508 4.831967 2.128979 43 H 2.450477 6.815098 11.098687 6.078089 6.605097 44 H 7.962771 6.108826 6.626748 4.582516 3.128129 45 H 4.438876 8.707621 12.647343 6.961880 8.000261 46 H 4.889544 7.378018 10.040789 3.832733 5.953139 47 H 6.784793 10.853620 14.480279 8.411419 9.675173 48 H 7.108406 9.841139 12.287008 6.096958 8.087048 6 7 8 9 10 6 N 0.000000 7 N 5.110806 0.000000 8 N 6.974921 2.255871 0.000000 9 N 7.601885 10.680760 12.792947 0.000000 10 C 3.186407 2.945874 4.381526 10.295368 0.000000 11 C 2.482595 4.440181 5.823439 10.022039 1.556674 12 C 3.557339 2.418693 3.596482 10.356521 1.549703 13 C 4.628483 3.311736 4.122442 11.724149 1.531746 14 C 3.005607 5.364309 6.863877 10.068776 2.546174 15 C 1.296835 4.891908 6.459639 8.860338 2.528328 16 C 5.497858 4.145839 4.284176 12.848205 2.570581 17 C 5.438703 3.601350 4.426021 12.079369 2.544257 18 C 1.375513 5.975813 7.781665 6.859524 4.378010 19 C 6.829327 5.037404 4.732709 14.137636 3.860945 20 C 6.781088 4.587536 4.861345 13.430082 3.839363 21 C 6.052672 2.199257 1.323276 12.328165 3.505694 22 C 2.314428 6.419240 7.934500 7.769517 4.751330 23 C 7.358994 5.198167 4.985511 14.378779 4.327196 24 C 2.448084 6.695876 8.660638 5.392015 5.477354 25 C 6.424150 1.323671 1.353376 11.803719 4.038714 26 C 3.733686 7.899846 9.784702 4.832200 6.776218 27 C 2.825934 6.470909 8.604445 4.833608 5.517066 28 C 4.868772 8.756384 10.723459 3.509510 7.868778 29 C 4.210019 7.487043 9.654348 3.510851 6.809634 30 C 5.062120 8.574674 10.666641 2.592254 7.886287 31 C 6.456903 9.706524 11.815738 1.163311 9.201870 32 H 3.327792 4.926741 5.930223 10.928883 2.141693 33 H 2.981150 2.715321 4.210339 9.383392 2.164176 34 H 4.002633 3.298405 3.918114 11.014921 2.202749 35 H 2.761477 5.289201 7.048897 9.264324 2.816822 36 H 4.038819 5.458141 6.746716 11.018192 2.762002 37 H 3.255476 6.374545 7.828772 10.143781 3.496915 38 H 3.746629 1.949967 4.038505 9.594252 1.929475 39 H 5.195728 3.510852 4.766109 11.352466 2.706507 40 H 7.573879 5.859364 5.256440 14.995519 4.724819 41 H 7.517619 5.180964 5.470727 13.819469 4.711035 42 H 6.387448 3.226964 2.153226 12.939533 3.905157 43 H 3.358048 7.254074 8.673424 7.739879 5.764677 44 H 7.138443 2.102534 2.148978 11.992724 4.873242 45 H 4.092713 8.327737 10.063941 5.636373 7.079763 46 H 2.448809 5.698015 7.885804 5.655602 4.721136 47 H 5.836096 9.720634 11.629316 3.489109 8.855959 48 H 4.844102 7.609687 9.827044 3.491538 7.132159 11 12 13 14 15 11 C 0.000000 12 C 2.547042 0.000000 13 C 2.519717 2.521258 0.000000 14 C 1.529679 3.904420 3.064519 0.000000 15 C 1.502534 2.886591 3.852708 2.488742 0.000000 16 C 3.165663 3.069314 1.395115 3.839800 4.484744 17 C 3.555465 3.639190 1.395836 3.605892 4.887391 18 C 3.664473 4.389097 5.857278 4.277905 2.217011 19 C 4.446543 4.371328 2.449668 4.862386 5.826287 20 C 4.735357 4.796126 2.440002 4.671594 6.147995 21 C 4.801199 2.524271 3.399105 5.990436 5.394752 22 C 3.912905 4.494808 6.150531 4.781162 2.437364 23 C 5.072287 5.065909 2.795581 5.187934 6.518951 24 C 4.922753 5.507439 6.977039 5.317691 3.577233 25 C 5.569642 3.464566 4.004485 6.468571 6.134709 26 C 6.152837 6.663842 8.283709 6.581561 4.721972 27 C 5.196144 5.734013 6.961831 5.365201 4.112859 28 C 7.342174 7.786706 9.376390 7.653917 5.969576 29 C 6.557539 7.004467 8.226418 6.631616 5.498445 30 C 7.519141 7.938146 9.354425 7.678778 6.297105 31 C 8.892409 9.259594 10.647780 8.982211 7.707600 32 H 1.095046 2.810660 2.633807 2.156246 2.114494 33 H 2.845494 1.092554 3.455200 4.183010 2.614591 34 H 2.743413 1.088863 2.863995 4.219256 3.064687 35 H 2.162487 4.181092 3.527931 1.090928 2.736363 36 H 2.169439 4.236366 2.691279 1.093220 3.441727 37 H 2.165440 4.704473 4.010185 1.093115 2.733984 38 H 3.224532 2.416168 2.706049 3.780896 3.728757 39 H 3.736785 3.884626 2.130158 3.600131 4.902579 40 H 5.164536 5.049694 3.426874 5.650909 6.477138 41 H 5.617361 5.709759 3.426456 5.372763 7.003109 42 H 4.964589 2.862947 3.706464 6.236114 5.558672 43 H 4.949956 5.355751 7.149097 5.830950 3.498468 44 H 6.419739 4.447286 4.796909 7.182473 6.979193 45 H 6.339399 6.856972 8.567338 6.880954 4.849528 46 H 4.539974 5.114480 6.099366 4.615095 3.703742 47 H 8.284565 8.701650 10.369800 8.625900 6.868582 48 H 7.022306 7.428805 8.464745 6.967728 6.132360 16 17 18 19 20 16 C 0.000000 17 C 2.374149 0.000000 18 C 6.614892 6.749456 0.000000 19 C 1.385700 2.785894 7.978154 0.000000 20 C 2.761445 1.391850 8.094006 2.428118 0.000000 21 C 3.427734 4.096971 6.825565 4.137982 4.716577 22 C 6.641977 7.240442 1.373269 8.004006 8.519677 23 C 2.370551 2.387953 8.610344 1.388810 1.387901 24 C 7.873821 7.706663 1.467802 9.226062 9.082676 25 C 4.591985 4.089786 7.271859 5.188732 4.737238 26 C 9.100434 9.074030 2.508461 10.467579 10.446776 27 C 8.042924 7.454781 2.477651 9.341637 8.830637 28 C 10.285212 10.053370 3.777619 11.642494 11.436586 29 C 9.358341 8.612873 3.757656 10.637002 9.974713 30 C 10.404401 9.850944 4.267310 11.723172 11.226547 31 C 11.743562 11.059592 5.696226 13.045581 12.422515 32 H 2.754755 3.846876 4.315884 3.985661 4.819145 33 H 4.122966 4.469652 3.596015 5.447350 5.720116 34 H 2.911699 4.166775 4.690808 4.193667 5.162766 35 H 4.562698 3.810182 4.071620 5.585353 4.972106 36 H 3.379824 2.976935 5.339480 4.165382 3.831246 37 H 4.564296 4.609381 4.327020 5.531770 5.566470 38 H 3.982919 2.873765 4.853447 5.031553 4.185707 39 H 3.354199 1.084389 6.521955 3.870218 2.150116 40 H 2.154430 3.869676 8.645599 1.083827 3.414257 41 H 3.845930 2.167157 8.856046 3.403839 1.084584 42 H 3.333535 4.594438 7.091794 3.969004 5.093688 43 H 7.559925 8.276312 2.219057 8.913460 9.544027 44 H 5.473020 4.615206 7.990424 5.948510 5.148998 45 H 9.241401 9.482840 2.740999 10.613374 10.831667 46 H 7.261850 6.480065 2.663700 8.514844 7.844599 47 H 11.227892 11.091453 4.656133 12.594751 12.473854 48 H 9.684556 8.681311 4.627466 10.905063 10.006238 21 22 23 24 25 21 C 0.000000 22 C 6.842840 0.000000 23 C 4.711972 8.829526 0.000000 24 C 7.839974 2.537071 9.741534 0.000000 25 C 2.088525 7.646137 5.229483 7.986510 0.000000 26 C 8.939408 3.032443 11.055537 1.403269 9.159116 27 C 7.953788 3.767314 9.664052 1.403350 7.744038 28 C 9.981803 4.413836 12.143820 2.424843 9.988942 29 C 9.106407 4.950756 10.886207 2.425338 8.704215 30 C 10.060132 5.213949 12.070570 2.799763 9.784960 31 C 11.293110 6.619201 13.329901 4.228705 10.867688 32 H 4.795489 4.234895 4.849375 5.688827 5.923086 33 H 3.249923 3.770153 6.103264 4.606533 3.888858 34 H 2.647203 4.478352 5.146707 5.954899 4.132124 35 H 6.301331 4.867797 5.729046 4.859766 6.449889 36 H 5.962635 5.803598 4.329449 6.373687 6.413096 37 H 6.875155 4.699959 5.951095 5.374572 7.496040 38 H 3.674279 5.579255 5.081115 5.526002 3.134632 39 H 4.565076 7.204162 3.375932 7.306898 4.120057 40 H 4.623815 8.522393 2.163737 9.958532 5.918730 41 H 5.530771 9.387013 2.146141 9.745127 5.218663 42 H 1.080783 6.907163 4.801262 8.224957 3.148450 43 H 7.572781 1.081137 9.801651 2.946187 8.439571 44 H 3.133656 8.477950 5.777591 8.568404 1.081138 45 H 9.124905 2.741994 11.319683 2.164045 9.569452 46 H 7.291739 4.025868 8.741352 2.147403 6.972251 47 H 10.867615 5.080313 13.144909 3.409922 10.934159 48 H 9.404301 5.892107 11.020772 3.410621 8.771542 26 27 28 29 30 26 C 0.000000 27 C 2.417660 0.000000 28 C 1.385782 2.792020 0.000000 29 C 2.792194 1.386378 2.429889 0.000000 30 C 2.411975 2.411701 1.403101 1.402210 0.000000 31 C 3.717612 3.718336 2.451801 2.452316 1.428944 32 H 6.811452 6.131357 8.076827 7.509695 8.385240 33 H 5.713149 4.873994 6.801793 6.111510 6.975779 34 H 7.000947 6.394942 8.217647 7.706334 8.531625 35 H 6.181462 4.657365 7.119065 5.837631 6.974677 36 H 7.658877 6.337298 8.712388 7.570759 8.677055 37 H 6.512621 5.579550 7.609805 6.824000 7.748777 38 H 6.866778 5.143696 7.709738 6.217146 7.430232 39 H 8.701440 6.875653 9.571651 7.939873 9.236347 40 H 11.143487 10.181252 12.367786 11.504586 12.536638 41 H 11.132117 9.361617 12.046496 10.424088 11.727618 42 H 9.259564 8.500299 10.384436 9.711310 10.592593 43 H 2.930687 4.310047 4.262439 5.311570 5.294259 44 H 9.743558 8.175403 10.464909 9.016554 10.134597 45 H 1.085438 3.406486 2.134098 3.877493 3.390710 46 H 3.395817 1.084813 3.876724 2.150311 3.400016 47 H 2.149957 3.877251 1.085265 3.411775 2.158956 48 H 3.877525 2.150792 3.411881 1.085354 2.158024 31 32 33 34 35 31 C 0.000000 32 H 9.784163 0.000000 33 H 8.289185 3.308207 0.000000 34 H 9.893603 2.581754 1.778911 0.000000 35 H 8.214415 3.061767 4.276264 4.721825 0.000000 36 H 9.952020 2.503468 4.739551 4.525265 1.775950 37 H 9.055407 2.485876 4.903289 4.856035 1.774447 38 H 8.593751 4.033015 2.558944 3.472682 3.479183 39 H 10.375973 4.297631 4.507113 4.625216 3.482585 40 H 13.885985 4.520493 6.126591 4.666469 6.468029 41 H 12.858018 5.795958 6.572172 6.167061 5.527148 42 H 11.873715 4.722312 3.645272 2.546039 6.707203 43 H 6.628719 5.174052 4.587249 5.244097 5.930401 44 H 11.122547 6.856451 4.778223 5.183673 7.046409 45 H 4.583721 6.844848 5.933920 7.029186 6.640075 46 H 4.599548 5.557034 4.369429 5.879666 3.815412 47 H 2.672352 8.959028 7.700928 9.066306 8.134721 48 H 2.673253 8.037763 6.593792 8.230505 6.064163 36 37 38 39 40 36 H 0.000000 37 H 1.774768 0.000000 38 H 3.975803 4.817491 0.000000 39 H 3.111689 4.656195 2.404074 0.000000 40 H 4.982638 6.195484 6.007736 4.953966 0.000000 41 H 4.493343 6.263690 4.740444 2.502964 4.302241 42 H 6.196789 7.013695 4.498563 5.231608 4.217645 43 H 6.850057 5.677419 6.556468 8.259279 9.366138 44 H 7.088530 8.242253 3.653995 4.478603 6.709399 45 H 7.967764 6.712111 7.406427 9.221615 11.201795 46 H 5.509740 4.980433 4.217234 5.846293 9.405226 47 H 9.697573 8.517957 8.747406 10.634815 13.283762 48 H 7.818305 7.245020 6.297520 7.902990 11.829241 41 42 43 44 45 41 H 0.000000 42 H 5.997203 0.000000 43 H 10.429835 7.571172 0.000000 44 H 5.425301 4.165324 9.273958 0.000000 45 H 11.588881 9.324096 2.286489 10.236218 0.000000 46 H 8.331310 7.901321 4.774288 7.375288 4.297798 47 H 13.104165 11.225615 4.721101 11.419176 2.461025 48 H 10.349517 10.099041 6.331078 8.962839 4.962791 46 47 48 46 H 0.000000 47 H 4.961974 0.000000 48 H 2.486671 4.305828 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): 0.2865466 0.0629595 0.0602745 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 3112.2642720138 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 = 3112.2099673639 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1066 RedAO= T EigKep= 1.23D-06 NBF= 1066 NBsUse= 1059 1.00D-06 EigRej= 7.30D-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= 41158848. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1862. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3372 438. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1862. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 2332 1715. Error on total polarization charges = 0.01662 SCF Done: E(RAPFD) = -1794.65455697 A.U. after 15 cycles NFock= 15 Conv=0.85D-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 0.12815554D+03 NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 4.7113, EpsInf= 2.0906) Inv3: Mode=1 IEnd= 41158848. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1862. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3372 438. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1862. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 2332 1715. 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 15 New state 10 was old state 19 Iteration 2 Dimension 60 NMult 40 NNew 20 New state 4 was old state 6 New state 5 was old state 4 New state 6 was old state 5 New state 8 was old state 9 New state 9 was old state 8 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 *********************************************************************** 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 2.3357 0.6869 -1.2136 7.4001 0.7407 2 0.6115 -0.0135 0.2655 0.4445 0.0499 3 0.8034 0.1516 -0.1259 0.6843 0.0809 4 0.4794 0.0101 0.1411 0.2498 0.0300 5 0.6417 0.0748 -0.0411 0.4190 0.0510 6 -0.6103 -0.1690 0.2826 0.4808 0.0611 7 0.4014 -0.0216 0.2162 0.2084 0.0267 8 0.3060 0.3534 -0.7537 0.7866 0.1026 9 0.4823 0.0248 -0.1702 0.2622 0.0346 10 -0.5177 -0.0115 -0.1445 0.2890 0.0383 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 -0.3505 -0.1029 0.1824 0.1667 0.7401 2 -0.1025 0.0023 -0.0450 0.0125 0.0497 3 -0.1424 -0.0270 0.0221 0.0215 0.0808 4 -0.0866 -0.0019 -0.0265 0.0082 0.0303 5 -0.1174 -0.0132 0.0073 0.0140 0.0511 6 0.1164 0.0324 -0.0540 0.0175 0.0612 7 -0.0773 0.0041 -0.0427 0.0078 0.0272 8 -0.0603 -0.0686 0.1474 0.0301 0.1025 9 -0.0948 -0.0064 0.0343 0.0102 0.0343 10 0.1023 0.0049 0.0298 0.0114 0.0381 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 -0.1218 -1.6484 -1.1887 2 0.1828 -0.4570 -0.3475 3 0.1560 -0.5582 -0.5041 4 0.2487 -0.7195 -0.4424 5 -0.1227 -0.4751 -0.3623 6 -0.0940 0.7384 0.5168 7 0.0532 -0.2940 -0.1537 8 0.1143 -1.9533 -0.8269 9 -0.0496 -0.3949 -0.2643 10 0.0204 -0.1837 -0.0758 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 -5.3282 0.2893 0.5501 -0.6355 1.2575 -0.2951 2 -0.5552 0.0476 -0.2099 0.0381 -0.0322 0.1539 3 -1.2270 0.0897 -0.0695 -0.1715 0.4633 0.0225 4 0.7277 0.0646 -0.4894 -0.0759 0.5556 0.2787 5 -0.8405 0.0352 -0.1212 -0.1142 0.3686 0.1527 6 1.5115 -0.1112 0.0662 0.2751 -0.4963 0.0011 7 0.0107 -0.0446 0.1228 -0.0606 0.5120 0.0384 8 -0.6836 0.1306 0.0090 -0.4874 1.4439 -0.0876 9 -1.3001 0.0398 -0.0419 -0.1875 0.0743 -0.0154 10 0.5483 0.0804 0.0344 -0.0620 -0.0621 -0.0700 <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 -79.1042 106.5372 -48.2892 -6.9521 90.31 2 27.1970 -36.0450 -8.6335 -5.8272 93.53 3 25.3215 -65.3128 -32.7664 -24.2526 99.33 4 31.7039 -70.4554 5.6979 -11.0179 96.07 5 14.8133 -10.2915 65.3322 23.2847 75.53 6 -5.1143 -44.2588 -5.9844 -18.4525 97.15 7 10.7584 -5.7262 -0.4629 1.5231 87.61 8 71.1868 -93.3782 41.1963 6.3350 89.18 9 -22.2754 6.3057 9.4825 -2.1624 92.16 10 -8.3535 -9.7479 14.3043 -1.2657 92.87 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) 1 201.1876 800.6961 -1020.1132 -6.0765 2 -79.0432 -4.3700 65.2401 -6.0577 3 -88.6297 59.8326 -44.8662 -24.5545 4 -84.3148 5.1630 44.1388 -11.6710 5 55.6940 25.1348 -10.5209 23.4360 6 -40.5715 88.2586 -103.2613 -18.5247 7 -15.1053 -4.4904 23.5007 1.3017 8 -24.7302 488.2006 -440.7383 7.5773 9 16.9257 6.9132 -31.8125 -2.6579 10 7.4753 -1.4973 -7.7436 -0.5886 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.8186 -0.0707 -0.2213 1.1106 0.7404 2 -0.0627 -0.0000 -0.0120 0.0747 0.0498 3 -0.1144 -0.0041 -0.0028 0.1213 0.0809 4 -0.0415 -0.0000 -0.0037 0.0453 0.0302 5 -0.0753 -0.0010 -0.0003 0.0766 0.0511 6 -0.0710 -0.0055 -0.0153 0.0918 0.0612 7 -0.0311 -0.0001 -0.0092 0.0404 0.0269 8 -0.0184 -0.0243 -0.1111 0.1538 0.1025 9 -0.0457 -0.0002 -0.0058 0.0517 0.0345 10 -0.0529 -0.0001 -0.0043 0.0573 0.0382 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 4.0854 eV 303.48 nm f=0.7407 =0.000 113 -> 114 0.70018 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-DFT) = -1794.50442246 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 4.5794 eV 270.74 nm f=0.0499 =0.000 110 -> 114 -0.37348 113 -> 115 0.54575 113 -> 117 0.18487 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 4.8279 eV 256.81 nm f=0.0809 =0.000 108 -> 114 -0.15073 109 -> 114 -0.16057 112 -> 114 0.64362 113 -> 115 0.11710 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 4.9071 eV 252.66 nm f=0.0300 =0.000 107 -> 114 0.14062 109 -> 114 -0.10660 110 -> 114 0.38938 112 -> 114 -0.15532 113 -> 115 0.37186 113 -> 117 -0.31886 113 -> 118 -0.14762 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 4.9671 eV 249.61 nm f=0.0510 =0.000 106 -> 114 0.12998 108 -> 114 0.34613 109 -> 114 0.48809 112 -> 114 0.20906 113 -> 115 0.13416 113 -> 117 -0.11376 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 5.1879 eV 238.99 nm f=0.0611 =0.000 107 -> 114 0.12405 108 -> 114 0.13058 111 -> 114 0.64102 113 -> 116 0.11121 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 5.2205 eV 237.50 nm f=0.0267 =0.000 111 -> 114 -0.13624 111 -> 117 0.13557 111 -> 118 -0.19145 112 -> 116 -0.36894 113 -> 116 0.48275 113 -> 117 0.11686 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 5.3232 eV 232.91 nm f=0.1026 =0.000 107 -> 114 -0.25181 109 -> 114 0.17903 110 -> 114 0.35526 111 -> 114 0.17632 113 -> 115 0.10816 113 -> 116 -0.19195 113 -> 117 0.35959 113 -> 120 0.13706 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 5.3854 eV 230.22 nm f=0.0346 =0.000 107 -> 114 -0.24060 108 -> 114 -0.11484 109 -> 114 0.11722 111 -> 114 0.12587 111 -> 117 -0.10744 111 -> 118 0.14554 112 -> 116 0.31504 113 -> 116 0.34013 113 -> 118 0.19386 113 -> 120 -0.26020 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 5.4125 eV 229.07 nm f=0.0383 =0.000 107 -> 114 0.10644 108 -> 114 0.11241 112 -> 116 0.22325 113 -> 116 0.28595 113 -> 117 0.15571 113 -> 119 0.14429 113 -> 120 0.47007 113 -> 122 -0.10113 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.99374 -24.76554 -24.75800 -19.17844 -14.45969 Alpha occ. eigenvalues -- -14.39714 -14.36487 -14.36124 -14.36079 -10.31057 Alpha occ. eigenvalues -- -10.30662 -10.29530 -10.28118 -10.27927 -10.26156 Alpha occ. eigenvalues -- -10.26064 -10.25543 -10.25452 -10.25131 -10.24539 Alpha occ. eigenvalues -- -10.24095 -10.23600 -10.23240 -10.23235 -10.23117 Alpha occ. eigenvalues -- -10.22725 -10.22615 -10.22511 -10.22051 -10.22032 Alpha occ. eigenvalues -- -10.19263 -8.02698 -5.97271 -5.96916 -5.96671 Alpha occ. eigenvalues -- -1.27518 -1.26989 -1.12843 -1.06856 -1.00558 Alpha occ. eigenvalues -- -0.94673 -0.93962 -0.90867 -0.90573 -0.88361 Alpha occ. eigenvalues -- -0.85325 -0.83308 -0.82510 -0.79912 -0.79227 Alpha occ. eigenvalues -- -0.79029 -0.77127 -0.75302 -0.69811 -0.68171 Alpha occ. eigenvalues -- -0.66610 -0.66364 -0.66292 -0.65071 -0.63054 Alpha occ. eigenvalues -- -0.62470 -0.61103 -0.59644 -0.58137 -0.57050 Alpha occ. eigenvalues -- -0.56574 -0.56047 -0.54751 -0.53947 -0.52295 Alpha occ. eigenvalues -- -0.52084 -0.51117 -0.50160 -0.49733 -0.49650 Alpha occ. eigenvalues -- -0.48594 -0.47871 -0.47162 -0.46980 -0.46117 Alpha occ. eigenvalues -- -0.45861 -0.45600 -0.45314 -0.45014 -0.44359 Alpha occ. eigenvalues -- -0.43376 -0.42396 -0.42114 -0.41564 -0.41157 Alpha occ. eigenvalues -- -0.39904 -0.39456 -0.39092 -0.38638 -0.38341 Alpha occ. eigenvalues -- -0.38296 -0.38115 -0.37639 -0.37168 -0.36618 Alpha occ. eigenvalues -- -0.35401 -0.34850 -0.32497 -0.31583 -0.31431 Alpha occ. eigenvalues -- -0.31120 -0.30125 -0.29551 -0.29194 -0.28909 Alpha occ. eigenvalues -- -0.28296 -0.27044 -0.24611 Alpha virt. eigenvalues -- -0.07715 -0.04465 -0.03404 -0.02929 -0.02204 Alpha virt. eigenvalues -- -0.01792 -0.00713 -0.00282 0.00673 0.00908 Alpha virt. eigenvalues -- 0.01367 0.01529 0.01810 0.01927 0.02021 Alpha virt. eigenvalues -- 0.02395 0.02887 0.03129 0.03223 0.03364 Alpha virt. eigenvalues -- 0.03873 0.03913 0.04683 0.05124 0.05210 Alpha virt. eigenvalues -- 0.05621 0.05760 0.05912 0.06201 0.06830 Alpha virt. eigenvalues -- 0.07050 0.07266 0.07451 0.07960 0.08049 Alpha virt. eigenvalues -- 0.08314 0.08586 0.08888 0.09256 0.09582 Alpha virt. eigenvalues -- 0.09816 0.09978 0.10076 0.10614 0.10857 Alpha virt. eigenvalues -- 0.11066 0.11255 0.11440 0.11722 0.11838 Alpha virt. eigenvalues -- 0.11993 0.12221 0.12445 0.12622 0.12698 Alpha virt. eigenvalues -- 0.12872 0.12969 0.13195 0.13403 0.13579 Alpha virt. eigenvalues -- 0.13654 0.13807 0.13970 0.14080 0.14545 Alpha virt. eigenvalues -- 0.14602 0.14735 0.14954 0.15078 0.15298 Alpha virt. eigenvalues -- 0.15608 0.15770 0.15954 0.16326 0.16607 Alpha virt. eigenvalues -- 0.16686 0.16845 0.16900 0.17284 0.17461 Alpha virt. eigenvalues -- 0.17563 0.17933 0.18122 0.18296 0.18443 Alpha virt. eigenvalues -- 0.18594 0.18971 0.19137 0.19365 0.19477 Alpha virt. eigenvalues -- 0.19754 0.19986 0.20135 0.20443 0.20575 Alpha virt. eigenvalues -- 0.20937 0.21067 0.21371 0.21666 0.21863 Alpha virt. eigenvalues -- 0.21933 0.22304 0.22684 0.22885 0.23288 Alpha virt. eigenvalues -- 0.23417 0.23656 0.23906 0.24201 0.24288 Alpha virt. eigenvalues -- 0.24452 0.24746 0.24811 0.25065 0.25232 Alpha virt. eigenvalues -- 0.25527 0.25814 0.25961 0.26330 0.26358 Alpha virt. eigenvalues -- 0.26625 0.26760 0.26887 0.27169 0.27401 Alpha virt. eigenvalues -- 0.27568 0.27706 0.27950 0.28160 0.28226 Alpha virt. eigenvalues -- 0.28658 0.28752 0.28965 0.29131 0.29226 Alpha virt. eigenvalues -- 0.29611 0.29844 0.29959 0.30247 0.30630 Alpha virt. eigenvalues -- 0.30678 0.30891 0.31074 0.31477 0.31736 Alpha virt. eigenvalues -- 0.31899 0.32037 0.32712 0.32796 0.33215 Alpha virt. eigenvalues -- 0.33371 0.33562 0.34227 0.34470 0.34762 Alpha virt. eigenvalues -- 0.34974 0.35266 0.35590 0.35722 0.36089 Alpha virt. eigenvalues -- 0.36184 0.36550 0.36619 0.37287 0.37422 Alpha virt. eigenvalues -- 0.37786 0.38108 0.38420 0.38589 0.39036 Alpha virt. eigenvalues -- 0.39398 0.39556 0.39824 0.39894 0.40225 Alpha virt. eigenvalues -- 0.40450 0.41086 0.41260 0.41590 0.41730 Alpha virt. eigenvalues -- 0.41772 0.42374 0.42462 0.42937 0.43310 Alpha virt. eigenvalues -- 0.43711 0.43957 0.44396 0.44565 0.44767 Alpha virt. eigenvalues -- 0.45192 0.45626 0.46118 0.46316 0.46458 Alpha virt. eigenvalues -- 0.46737 0.46797 0.47044 0.47993 0.48159 Alpha virt. eigenvalues -- 0.48247 0.48545 0.49101 0.49224 0.49482 Alpha virt. eigenvalues -- 0.50121 0.50326 0.50674 0.50916 0.51488 Alpha virt. eigenvalues -- 0.52163 0.52268 0.52582 0.53089 0.53553 Alpha virt. eigenvalues -- 0.54004 0.54105 0.54572 0.54935 0.55116 Alpha virt. eigenvalues -- 0.55783 0.55912 0.56100 0.56437 0.57062 Alpha virt. eigenvalues -- 0.57222 0.57526 0.57752 0.58415 0.58894 Alpha virt. eigenvalues -- 0.59157 0.59205 0.59490 0.59986 0.60158 Alpha virt. eigenvalues -- 0.60519 0.60719 0.61284 0.61566 0.61761 Alpha virt. eigenvalues -- 0.62019 0.62561 0.62808 0.62941 0.63277 Alpha virt. eigenvalues -- 0.63909 0.64054 0.64262 0.64524 0.64826 Alpha virt. eigenvalues -- 0.65364 0.65762 0.66175 0.66258 0.66697 Alpha virt. eigenvalues -- 0.66798 0.67847 0.68093 0.68288 0.68365 Alpha virt. eigenvalues -- 0.68833 0.69093 0.69501 0.69765 0.70172 Alpha virt. eigenvalues -- 0.70403 0.70491 0.70779 0.71537 0.71743 Alpha virt. eigenvalues -- 0.72136 0.72204 0.72598 0.72833 0.73501 Alpha virt. eigenvalues -- 0.73807 0.74034 0.74277 0.74538 0.75037 Alpha virt. eigenvalues -- 0.75386 0.75415 0.75983 0.76299 0.76602 Alpha virt. eigenvalues -- 0.76702 0.77062 0.77158 0.77516 0.77726 Alpha virt. eigenvalues -- 0.78347 0.78375 0.78699 0.79250 0.79502 Alpha virt. eigenvalues -- 0.79969 0.80233 0.80717 0.81428 0.81560 Alpha virt. eigenvalues -- 0.81835 0.81981 0.82630 0.82906 0.83159 Alpha virt. eigenvalues -- 0.83775 0.83923 0.84018 0.84459 0.84883 Alpha virt. eigenvalues -- 0.85215 0.85561 0.85864 0.86469 0.86733 Alpha virt. eigenvalues -- 0.86909 0.87544 0.87905 0.88127 0.88492 Alpha virt. eigenvalues -- 0.88970 0.89085 0.89576 0.89799 0.90034 Alpha virt. eigenvalues -- 0.90266 0.90587 0.90735 0.91194 0.91368 Alpha virt. eigenvalues -- 0.91650 0.91846 0.92254 0.92585 0.92752 Alpha virt. eigenvalues -- 0.93554 0.93833 0.93981 0.94121 0.94607 Alpha virt. eigenvalues -- 0.95214 0.95299 0.95957 0.96071 0.96361 Alpha virt. eigenvalues -- 0.96550 0.97334 0.97614 0.97853 0.98070 Alpha virt. eigenvalues -- 0.98473 0.99009 0.99155 0.99572 1.00389 Alpha virt. eigenvalues -- 1.00986 1.01226 1.01509 1.02079 1.02357 Alpha virt. eigenvalues -- 1.02620 1.03181 1.03439 1.04163 1.04611 Alpha virt. eigenvalues -- 1.05006 1.05505 1.05743 1.06087 1.06757 Alpha virt. eigenvalues -- 1.07112 1.07353 1.08140 1.08308 1.08956 Alpha virt. eigenvalues -- 1.09661 1.09910 1.10472 1.11111 1.11315 Alpha virt. eigenvalues -- 1.11795 1.12236 1.12436 1.12844 1.13549 Alpha virt. eigenvalues -- 1.13932 1.14544 1.15124 1.15696 1.15880 Alpha virt. eigenvalues -- 1.16593 1.17298 1.18321 1.18819 1.19013 Alpha virt. eigenvalues -- 1.19435 1.20385 1.20493 1.20803 1.21195 Alpha virt. eigenvalues -- 1.21646 1.21964 1.22350 1.22935 1.23275 Alpha virt. eigenvalues -- 1.23860 1.24624 1.24826 1.25290 1.26029 Alpha virt. eigenvalues -- 1.26554 1.27481 1.27982 1.28218 1.28854 Alpha virt. eigenvalues -- 1.29070 1.29594 1.30016 1.30412 1.31551 Alpha virt. eigenvalues -- 1.31620 1.32223 1.32450 1.33310 1.33649 Alpha virt. eigenvalues -- 1.34364 1.34616 1.35386 1.36038 1.36403 Alpha virt. eigenvalues -- 1.36927 1.37603 1.38209 1.38766 1.39683 Alpha virt. eigenvalues -- 1.40541 1.41657 1.41937 1.42720 1.43027 Alpha virt. eigenvalues -- 1.43546 1.43670 1.44061 1.44280 1.44711 Alpha virt. eigenvalues -- 1.45007 1.45392 1.45507 1.46664 1.47153 Alpha virt. eigenvalues -- 1.47616 1.48057 1.48836 1.49859 1.50598 Alpha virt. eigenvalues -- 1.51126 1.51793 1.52639 1.53236 1.53543 Alpha virt. eigenvalues -- 1.53981 1.54902 1.55413 1.55939 1.56533 Alpha virt. eigenvalues -- 1.56871 1.57906 1.58829 1.59298 1.60604 Alpha virt. eigenvalues -- 1.61165 1.61891 1.62122 1.62754 1.64222 Alpha virt. eigenvalues -- 1.64487 1.65249 1.65804 1.66704 1.67331 Alpha virt. eigenvalues -- 1.68406 1.68649 1.69746 1.71174 1.71424 Alpha virt. eigenvalues -- 1.72846 1.73503 1.73949 1.74567 1.74880 Alpha virt. eigenvalues -- 1.76044 1.76917 1.77444 1.78037 1.79408 Alpha virt. eigenvalues -- 1.79661 1.79978 1.80906 1.81352 1.81846 Alpha virt. eigenvalues -- 1.84147 1.84448 1.85143 1.86409 1.87478 Alpha virt. eigenvalues -- 1.88047 1.89456 1.89810 1.90362 1.91682 Alpha virt. eigenvalues -- 1.92048 1.92950 1.93180 1.94205 1.96001 Alpha virt. eigenvalues -- 1.96226 1.96843 1.97790 1.98403 1.98942 Alpha virt. eigenvalues -- 1.99598 2.01218 2.01342 2.01940 2.03292 Alpha virt. eigenvalues -- 2.04217 2.04609 2.05295 2.05545 2.07626 Alpha virt. eigenvalues -- 2.08043 2.09061 2.09870 2.10447 2.11072 Alpha virt. eigenvalues -- 2.12252 2.13170 2.13304 2.15465 2.16721 Alpha virt. eigenvalues -- 2.17598 2.17734 2.19492 2.19768 2.20833 Alpha virt. eigenvalues -- 2.23370 2.24299 2.24852 2.25937 2.27799 Alpha virt. eigenvalues -- 2.28263 2.29392 2.30476 2.30883 2.31637 Alpha virt. eigenvalues -- 2.32978 2.34472 2.35079 2.35960 2.36817 Alpha virt. eigenvalues -- 2.38231 2.39475 2.40176 2.41779 2.42509 Alpha virt. eigenvalues -- 2.43390 2.45280 2.46553 2.47223 2.47790 Alpha virt. eigenvalues -- 2.48291 2.49611 2.50834 2.51335 2.53338 Alpha virt. eigenvalues -- 2.53797 2.54601 2.56386 2.57125 2.57354 Alpha virt. eigenvalues -- 2.57950 2.58734 2.60249 2.62625 2.63585 Alpha virt. eigenvalues -- 2.64450 2.65935 2.67385 2.67497 2.68450 Alpha virt. eigenvalues -- 2.70734 2.71948 2.72731 2.76454 2.76577 Alpha virt. eigenvalues -- 2.79604 2.80172 2.80844 2.82457 2.84179 Alpha virt. eigenvalues -- 2.84901 2.85187 2.88359 2.88814 2.89637 Alpha virt. eigenvalues -- 2.90781 2.90962 2.91593 2.91874 2.92253 Alpha virt. eigenvalues -- 2.92475 2.94975 2.95254 2.96126 2.96419 Alpha virt. eigenvalues -- 2.97192 2.97754 2.99480 3.00093 3.01391 Alpha virt. eigenvalues -- 3.01739 3.03563 3.03792 3.04769 3.05866 Alpha virt. eigenvalues -- 3.07526 3.09064 3.10679 3.11285 3.11926 Alpha virt. eigenvalues -- 3.13795 3.14070 3.14987 3.15372 3.16142 Alpha virt. eigenvalues -- 3.16353 3.17435 3.18184 3.19405 3.20031 Alpha virt. eigenvalues -- 3.20711 3.21492 3.23092 3.23976 3.24514 Alpha virt. eigenvalues -- 3.24787 3.26020 3.27078 3.27482 3.28239 Alpha virt. eigenvalues -- 3.29498 3.30244 3.32406 3.32791 3.33148 Alpha virt. eigenvalues -- 3.34171 3.34433 3.35648 3.36094 3.36252 Alpha virt. eigenvalues -- 3.37242 3.37929 3.38941 3.39261 3.40128 Alpha virt. eigenvalues -- 3.40873 3.40966 3.41910 3.42280 3.42638 Alpha virt. eigenvalues -- 3.43183 3.44257 3.44366 3.45209 3.45950 Alpha virt. eigenvalues -- 3.46184 3.46602 3.46784 3.47410 3.47663 Alpha virt. eigenvalues -- 3.49211 3.49389 3.50289 3.50574 3.50823 Alpha virt. eigenvalues -- 3.51220 3.51487 3.52460 3.53131 3.54286 Alpha virt. eigenvalues -- 3.55180 3.55565 3.56786 3.57507 3.57950 Alpha virt. eigenvalues -- 3.58644 3.59153 3.60035 3.60669 3.60882 Alpha virt. eigenvalues -- 3.61036 3.61533 3.61833 3.62654 3.63487 Alpha virt. eigenvalues -- 3.64078 3.64628 3.65549 3.66073 3.66384 Alpha virt. eigenvalues -- 3.66760 3.67863 3.68058 3.68536 3.68924 Alpha virt. eigenvalues -- 3.69203 3.70018 3.70529 3.71066 3.71889 Alpha virt. eigenvalues -- 3.72384 3.73019 3.73968 3.74486 3.75095 Alpha virt. eigenvalues -- 3.76122 3.76784 3.77007 3.77909 3.78175 Alpha virt. eigenvalues -- 3.79075 3.79553 3.79678 3.81300 3.82322 Alpha virt. eigenvalues -- 3.84021 3.84480 3.85291 3.85529 3.86152 Alpha virt. eigenvalues -- 3.86331 3.87727 3.88115 3.89010 3.89731 Alpha virt. eigenvalues -- 3.90809 3.91359 3.92500 3.93329 3.94048 Alpha virt. eigenvalues -- 3.95650 3.96884 3.98431 3.99677 4.00545 Alpha virt. eigenvalues -- 4.01315 4.01687 4.02266 4.03513 4.05745 Alpha virt. eigenvalues -- 4.06167 4.06994 4.08334 4.08764 4.09063 Alpha virt. eigenvalues -- 4.09291 4.10768 4.11364 4.12727 4.14162 Alpha virt. eigenvalues -- 4.15065 4.15157 4.16988 4.18007 4.18726 Alpha virt. eigenvalues -- 4.20252 4.21986 4.22470 4.23757 4.25727 Alpha virt. eigenvalues -- 4.26935 4.27339 4.28473 4.32625 4.33385 Alpha virt. eigenvalues -- 4.40768 4.41036 4.42607 4.44783 4.53030 Alpha virt. eigenvalues -- 4.54332 4.54778 4.57743 4.58320 4.58835 Alpha virt. eigenvalues -- 4.66802 4.69462 4.71032 4.77278 4.81178 Alpha virt. eigenvalues -- 4.82741 4.83180 4.84212 4.85552 4.88226 Alpha virt. eigenvalues -- 4.88822 4.97499 5.03181 5.04070 5.04991 Alpha virt. eigenvalues -- 5.06269 5.09255 5.09669 5.10719 5.13045 Alpha virt. eigenvalues -- 5.13422 5.16276 5.16794 5.20046 5.21017 Alpha virt. eigenvalues -- 5.24485 5.27271 5.28314 5.30795 5.32371 Alpha virt. eigenvalues -- 5.34490 5.37839 5.42146 5.43297 5.47961 Alpha virt. eigenvalues -- 5.56101 5.56771 5.60891 5.67937 5.69697 Alpha virt. eigenvalues -- 5.76543 5.81095 5.95971 5.96539 6.37750 Alpha virt. eigenvalues -- 6.49028 6.52643 6.65182 6.78321 6.88939 Alpha virt. eigenvalues -- 7.02140 7.11780 7.21324 7.28390 7.51391 Alpha virt. eigenvalues -- 8.20551 8.27423 8.29081 8.30213 8.32260 Alpha virt. eigenvalues -- 8.32450 8.34240 8.36735 8.37043 8.40459 Alpha virt. eigenvalues -- 8.41582 8.44370 8.44730 8.45229 8.45997 Alpha virt. eigenvalues -- 8.50040 8.50677 8.52558 8.53101 8.53711 Alpha virt. eigenvalues -- 8.55220 8.55336 8.55851 8.56716 8.58009 Alpha virt. eigenvalues -- 8.58402 8.58930 8.60937 8.61821 8.62137 Alpha virt. eigenvalues -- 8.64361 8.67638 8.69060 8.71571 8.73572 Alpha virt. eigenvalues -- 8.74534 8.75729 8.77444 8.78351 8.79055 Alpha virt. eigenvalues -- 8.79119 8.80737 8.81272 8.82570 8.83288 Alpha virt. eigenvalues -- 8.85505 8.86494 8.90950 8.92885 8.96765 Alpha virt. eigenvalues -- 8.97993 8.99919 9.09321 9.18947 9.19696 Alpha virt. eigenvalues -- 9.22490 9.27848 9.28765 9.53600 9.58427 Alpha virt. eigenvalues -- 9.78034 9.80786 17.42066 17.83028 17.92193 Alpha virt. eigenvalues -- 23.78528 23.81680 23.94755 24.01854 24.06120 Alpha virt. eigenvalues -- 24.08260 24.09765 24.10401 24.11663 24.13252 Alpha virt. eigenvalues -- 24.14547 24.15259 24.16609 24.19236 24.23008 Alpha virt. eigenvalues -- 24.24569 24.24795 24.27052 24.27491 24.32504 Alpha virt. eigenvalues -- 24.32683 24.36715 35.69432 35.71743 35.81988 Alpha virt. eigenvalues -- 35.85285 35.95551 50.26169 66.95503 67.01264 Alpha virt. eigenvalues -- 189.55504 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 19.652651 -0.005095 0.000022 -0.008410 -0.072511 -0.163695 2 F -0.005095 9.235740 -0.001138 -0.001725 -0.023498 0.000196 3 F 0.000022 -0.001138 9.356539 0.000031 0.000309 -0.000002 4 O -0.008410 -0.001725 0.000031 8.459887 0.030319 0.010338 5 N -0.072511 -0.023498 0.000309 0.030319 7.049771 -0.001203 6 N -0.163695 0.000196 -0.000002 0.010338 -0.001203 7.188613 7 N -0.013330 -0.003610 0.000010 0.034965 0.018976 -0.000876 8 N -0.000512 0.002001 0.000244 -0.003082 0.073927 -0.000478 9 N 0.000065 -0.000000 0.000000 -0.000000 -0.000000 0.000029 10 C -0.602650 -0.120020 -0.000499 0.261838 -0.265456 -0.152179 11 C 0.498483 -0.106064 0.000959 -0.199701 -0.086889 -0.295106 12 C 0.968199 0.158789 0.002255 -0.017384 -0.938362 -0.004466 13 C -0.197292 -0.042416 0.014356 -0.135994 -0.070845 0.016157 14 C -0.133444 0.015366 -0.000729 0.067576 -0.042183 0.043704 15 C -2.276708 0.025516 0.000079 -0.006393 -0.082456 0.152529 16 C -0.161640 0.253945 -0.027912 0.047826 0.269835 0.031433 17 C -0.054678 -0.024335 -0.081425 -0.095059 0.339002 0.023326 18 C 2.913712 0.002424 -0.000002 -0.065166 -0.013528 0.062575 19 C -0.037099 -0.036014 -0.145776 0.029117 0.156312 0.006377 20 C 0.016545 -0.001755 -0.140408 0.066819 -0.028122 0.001440 21 C 0.008684 -0.037000 -0.003780 -0.043865 0.100705 0.008838 22 C -3.423868 -0.003824 -0.000001 0.027113 0.010143 0.200282 23 C -0.015027 0.029393 0.372374 0.015926 0.061609 0.000171 24 C 0.350330 0.000124 0.000000 -0.026447 0.000309 -0.267112 25 C -0.001875 -0.000151 0.000161 0.032098 -0.126114 0.000890 26 C -0.307402 -0.000007 -0.000000 -0.001950 -0.000205 -0.042383 27 C 0.310840 0.000026 -0.000000 0.009315 0.004688 0.186446 28 C 0.021011 0.000001 0.000000 -0.000884 0.000016 -0.022195 29 C -0.007599 -0.000003 -0.000000 0.010010 0.002173 0.093729 30 C -0.054906 0.000000 -0.000000 0.001001 0.000385 0.023567 31 C -0.014906 -0.000000 -0.000000 0.000168 0.000034 -0.000288 32 H -0.222558 0.028962 -0.000064 -0.008871 -0.027552 0.023152 33 H -0.082088 0.003245 -0.000032 0.012755 0.040824 -0.037244 34 H -0.084662 -0.046627 -0.000168 0.021864 0.102862 0.010363 35 H 0.014155 -0.000533 0.000052 -0.020057 -0.002667 -0.023842 36 H -0.021529 0.000796 -0.000948 0.012401 0.012673 0.007895 37 H -0.004784 -0.000758 -0.000007 0.004111 -0.002334 0.013906 38 H 0.003834 -0.000716 0.000103 0.057883 -0.023170 -0.008690 39 H -0.002799 -0.000979 -0.004776 0.031248 0.004737 0.004827 40 H 0.001605 -0.020592 -0.015992 -0.000098 -0.002589 -0.000010 41 H 0.000291 0.000595 -0.014493 -0.000878 -0.004934 -0.000041 42 H 0.001232 0.007197 -0.000116 -0.001578 -0.068089 0.000437 43 H -0.233275 -0.000099 0.000000 -0.000238 -0.000391 0.013456 44 H -0.000094 -0.000136 -0.000054 0.001021 0.040224 -0.000022 45 H 0.026876 0.000002 -0.000000 0.000266 -0.000096 0.003044 46 H -0.009048 0.000007 0.000000 0.007123 -0.001139 0.027244 47 H -0.000223 -0.000000 0.000000 -0.000012 0.000003 -0.000001 48 H 0.001597 -0.000000 0.000000 -0.000185 -0.000014 -0.000778 7 8 9 10 11 12 1 S -0.013330 -0.000512 0.000065 -0.602650 0.498483 0.968199 2 F -0.003610 0.002001 -0.000000 -0.120020 -0.106064 0.158789 3 F 0.000010 0.000244 0.000000 -0.000499 0.000959 0.002255 4 O 0.034965 -0.003082 -0.000000 0.261838 -0.199701 -0.017384 5 N 0.018976 0.073927 -0.000000 -0.265456 -0.086889 -0.938362 6 N -0.000876 -0.000478 0.000029 -0.152179 -0.295106 -0.004466 7 N 7.344509 -0.027644 -0.000000 -0.096991 -0.189801 -0.662406 8 N -0.027644 6.955858 0.000000 0.000712 -0.008865 0.093042 9 N -0.000000 0.000000 7.046276 -0.000014 0.000032 0.000001 10 C -0.096991 0.000712 -0.000014 16.066559 -1.616779 -3.554140 11 C -0.189801 -0.008865 0.000032 -1.616779 9.450109 0.713973 12 C -0.662406 0.093042 0.000001 -3.554140 0.713973 17.463143 13 C 0.295238 0.007515 -0.000002 2.908654 -1.570678 -2.365687 14 C -0.019060 -0.000278 0.000000 0.026296 -0.514497 -0.157526 15 C -0.062219 0.000625 0.000009 -2.266699 1.056226 0.517100 16 C 0.126132 0.030130 -0.000000 -0.465067 -0.864363 -1.067351 17 C 0.252608 0.005226 0.000000 -1.683815 -0.209392 -2.423504 18 C -0.029472 -0.001656 -0.002679 -1.084652 0.313352 0.389171 19 C -0.028691 -0.018690 0.000000 -1.337573 0.112628 -0.553157 20 C -0.000490 -0.001683 0.000000 -0.238407 0.366565 0.370298 21 C 0.030743 0.077434 -0.000000 0.028840 -0.042997 -1.039671 22 C 0.015287 0.000482 -0.000108 0.661991 -0.632467 -0.522072 23 C 0.068927 0.003182 -0.000000 -0.667239 -0.226749 -0.484793 24 C -0.008143 -0.000050 0.041576 -0.156255 0.064669 0.023433 25 C 0.339211 0.276238 -0.000000 0.044880 0.018670 -0.114044 26 C -0.000827 -0.000012 -0.002871 -0.059628 -0.081483 0.012592 27 C 0.004566 -0.000130 -0.006650 0.055741 -0.017680 -0.013268 28 C -0.000351 0.000001 -0.037300 -0.017342 -0.004635 0.005450 29 C 0.003883 -0.000011 -0.012381 0.121373 -0.025038 -0.061461 30 C 0.000491 -0.000002 0.701319 0.020726 -0.022652 -0.008573 31 C 0.000063 -0.000000 -0.408799 0.005220 -0.008179 -0.001907 32 H 0.001961 0.001637 0.000000 -0.547835 0.327951 0.170071 33 H 0.014837 0.010268 0.000001 0.251605 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-0.000136 0.000002 0.000007 -0.000000 -0.000000 3 F 0.000000 -0.000054 -0.000000 0.000000 0.000000 0.000000 4 O -0.000238 0.001021 0.000266 0.007123 -0.000012 -0.000185 5 N -0.000391 0.040224 -0.000096 -0.001139 0.000003 -0.000014 6 N 0.013456 -0.000022 0.003044 0.027244 -0.000001 -0.000778 7 N 0.000021 -0.073584 0.000026 -0.003492 -0.000003 0.000047 8 N 0.000007 -0.023528 -0.000001 -0.000095 0.000000 0.000002 9 N -0.000033 -0.000000 -0.000013 -0.000826 -0.003740 -0.002675 10 C 0.013120 0.017606 -0.006757 0.009883 0.000272 -0.001770 11 C -0.006393 0.002877 -0.002627 -0.009401 0.000234 0.000561 12 C -0.020894 -0.005175 0.006625 -0.007929 -0.000280 0.000925 13 C 0.007474 0.000535 -0.001271 0.005103 0.000048 -0.000370 14 C -0.005547 0.000428 0.000029 0.001321 0.000016 0.000354 15 C 0.020406 0.000790 -0.023142 -0.085312 0.002853 0.009718 16 C 0.002627 0.000273 -0.000040 -0.000724 0.000002 -0.000014 17 C 0.000074 0.000219 -0.000161 -0.003472 0.000003 0.000000 18 C -0.238894 -0.000350 0.002840 -0.024494 0.001141 -0.000180 19 C 0.000127 0.004457 0.000020 -0.000087 -0.000000 0.000004 20 C -0.000060 -0.002319 -0.000009 -0.001347 0.000000 0.000036 21 C -0.001023 -0.036197 0.000097 -0.000950 -0.000003 0.000018 22 C 0.636532 0.000044 -0.051374 0.031153 0.007660 -0.004472 23 C 0.000055 -0.002453 -0.000003 -0.000180 0.000000 -0.000001 24 C -0.072972 0.000035 -0.074026 -0.238892 0.036866 0.055968 25 C 0.000114 0.428527 0.000006 0.000742 -0.000001 -0.000033 26 C 0.079201 -0.000034 0.398653 0.024907 -0.015288 -0.008269 27 C -0.025618 -0.000086 0.014726 0.407313 -0.002873 -0.016750 28 C -0.034638 0.000004 0.046563 -0.048198 0.373160 0.045638 29 C 0.011613 0.000090 -0.012995 0.219067 0.013681 0.338438 30 C 0.015710 0.000013 -0.000805 0.023854 -0.043487 -0.032780 31 C 0.003925 0.000001 0.013839 0.048017 -0.052891 -0.074528 32 H 0.008301 -0.000137 -0.000033 -0.000687 -0.000008 -0.000015 33 H -0.004632 -0.004083 -0.000659 -0.004651 0.000051 0.000079 34 H 0.006349 0.003169 -0.001012 -0.000346 0.000039 0.000005 35 H -0.000001 -0.000053 -0.000153 -0.007425 0.000012 0.000386 36 H -0.000084 -0.000002 -0.000034 -0.000213 0.000000 -0.000013 37 H -0.001072 0.000025 0.000641 0.002193 -0.000026 -0.000035 38 H -0.000284 -0.005719 0.000106 -0.010064 -0.000011 0.000461 39 H 0.000051 -0.000397 -0.000009 0.001462 0.000001 -0.000062 40 H -0.000004 0.000023 -0.000000 0.000004 0.000000 -0.000000 41 H 0.000002 0.000069 -0.000000 -0.000040 0.000000 0.000001 42 H -0.000109 0.000486 0.000014 -0.000027 -0.000000 0.000000 43 H 0.865538 0.000005 -0.040162 0.000068 0.001857 -0.000456 44 H 0.000005 0.667248 -0.000000 0.000123 0.000000 -0.000006 45 H -0.040162 -0.000000 0.713828 -0.001453 -0.017332 0.001997 46 H 0.000068 0.000123 -0.001453 0.737890 0.001863 -0.022521 47 H 0.001857 0.000000 -0.017332 0.001863 0.642880 -0.000818 48 H -0.000456 -0.000006 0.001997 -0.022521 -0.000818 0.641676 Mulliken charges: 1 1 S -0.576426 2 F -0.287230 3 F -0.309171 4 O -0.615044 5 N 0.564512 6 N -0.134352 7 N -0.442286 8 N -0.434704 9 N -0.311221 10 C 0.433833 11 C 0.035207 12 C -0.421405 13 C 0.375538 14 C -0.403028 15 C 1.123889 16 C 0.195633 17 C 0.041039 18 C -0.074365 19 C -0.048335 20 C -0.335458 21 C 0.328616 22 C 0.437186 23 C -0.360005 24 C 1.071065 25 C 0.281800 26 C -0.288431 27 C -0.096844 28 C -0.438864 29 C -0.597023 30 C 1.041660 31 C -0.796941 32 H 0.049576 33 H 0.136549 34 H 0.081889 35 H 0.052392 36 H 0.022312 37 H 0.038920 38 H 0.486269 39 H 0.027984 40 H 0.057139 41 H 0.058020 42 H -0.017112 43 H 0.000241 44 H -0.013862 45 H 0.003975 46 H -0.066323 47 H 0.054356 48 H 0.068830 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.576426 2 F -0.287230 3 F -0.309171 4 O -0.128774 5 N 0.564512 6 N -0.134352 7 N -0.442286 8 N -0.434704 9 N -0.311221 10 C 0.433833 11 C 0.084783 12 C -0.202968 13 C 0.375538 14 C -0.289404 15 C 1.123889 16 C 0.195633 17 C 0.069023 18 C -0.074365 19 C 0.008805 20 C -0.277438 21 C 0.311504 22 C 0.437427 23 C -0.360005 24 C 1.071065 25 C 0.267938 26 C -0.284456 27 C -0.163167 28 C -0.384508 29 C -0.528192 30 C 1.041660 31 C -0.796941 Electronic spatial extent (au): = 17214.4672 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.1130 Y= -3.3796 Z= 5.3789 Tot= 8.1546 Quadrupole moment (field-independent basis, Debye-Ang): XX= -260.6416 YY= -192.9686 ZZ= -168.8330 XY= -4.7138 XZ= 26.9536 YZ= -6.0443 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.1605 YY= 14.5125 ZZ= 38.6481 XY= -4.7138 XZ= 26.9536 YZ= -6.0443 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -599.3870 YYY= 11.3113 ZZZ= -34.7186 XYY= 8.9750 XXY= -150.3103 XXZ= 243.3584 XZZ= -33.7150 YZZ= 14.5989 YYZ= -33.6264 XYZ= 25.4813 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -26322.7407 YYYY= -2805.9676 ZZZZ= -2018.5678 XXXY= -622.9459 XXXZ= 1746.8360 YYYX= 409.8662 YYYZ= 79.3620 ZZZX= 91.3216 ZZZY= 163.1680 XXYY= -3939.2348 XXZZ= -3514.9127 YYZZ= -804.6293 XXYZ= 92.7179 YYXZ= 67.6170 ZZXY= -28.4987 N-N= 3.112209967364D+03 E-N=-1.043146282682D+04 KE= 1.788445201660D+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=chloroform)\\gaussian input\\0,1\S,0,0.755 617,-1.648166,2.625176\F,0,-3.559696,-0.992424,1.760091\F,0,-6.957358, -0.900079,-1.465839\O,0,-0.770165,0.263991,-1.213835\N,0,-2.124554,1.9 85149,0.75696\N,0,1.552755,-1.074005,0.258686\N,0,-1.844972,2.693608,- 0.358471\N,0,-3.712053,3.486064,0.628938\N,0,8.602593,0.953145,-1.7360 82\C,0,-1.495268,-0.220713,-0.108244\C,0,-0.875458,-1.58915,0.299737\C ,0,-1.368585,0.791864,1.05804\C,0,-2.971496,-0.418794,-0.465681\C,0,-0 .802951,-2.541048,-0.895483\C,0,0.485723,-1.415526,0.911823\C,0,-3.933 51,-0.789586,0.474206\C,0,-3.419596,-0.220224,-1.772637\C,0,2.651072,- 0.97053,1.080288\C,0,-5.275007,-0.957513,0.170315\C,0,-4.755526,-0.378 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[X(C22H17F2N5O1S1)]\\@ LAW OF COMPENSATION: NO CALCULATION IS EVER A COMPLETE FAILURE; IT CAN ALWAYS SERVE AS A BAD EXAMPLE. -- ANON Job cpu time: 1 days 7 hours 10 minutes 18.9 seconds. Elapsed time: 0 days 7 hours 48 minutes 2.7 seconds. File lengths (MBytes): RWF= 5039 Int= 0 D2E= 0 Chk= 387 Scr= 1 Normal termination of Gaussian 16 at Sat Jul 1 20:53:55 2023.